Optimal Control of Evolutionary Dynamics
Chakrabarti, Raj; McLendon, George
2008-01-01
Elucidating the fitness measures optimized during the evolution of complex biological systems is a major challenge in evolutionary theory. We present experimental evidence and an analytical framework demonstrating how biochemical networks exploit optimal control strategies in their evolutionary dynamics. Optimal control theory explains a striking pattern of extremization in the redox potentials of electron transport proteins, assuming only that their fitness measure is a control objective functional with bounded controls.
Neuronal boost to evolutionary dynamics.
de Vladar, Harold P; Szathmáry, Eörs
2015-12-06
Standard evolutionary dynamics is limited by the constraints of the genetic system. A central message of evolutionary neurodynamics is that evolutionary dynamics in the brain can happen in a neuronal niche in real time, despite the fact that neurons do not reproduce. We show that Hebbian learning and structural synaptic plasticity broaden the capacity for informational replication and guided variability provided a neuronally plausible mechanism of replication is in place. The synergy between learning and selection is more efficient than the equivalent search by mutation selection. We also consider asymmetric landscapes and show that the learning weights become correlated with the fitness gradient. That is, the neuronal complexes learn the local properties of the fitness landscape, resulting in the generation of variability directed towards the direction of fitness increase, as if mutations in a genetic pool were drawn such that they would increase reproductive success. Evolution might thus be more efficient within evolved brains than among organisms out in the wild.
Neuronal boost to evolutionary dynamics
de Vladar, Harold P.; Szathmáry, Eörs
2015-01-01
Standard evolutionary dynamics is limited by the constraints of the genetic system. A central message of evolutionary neurodynamics is that evolutionary dynamics in the brain can happen in a neuronal niche in real time, despite the fact that neurons do not reproduce. We show that Hebbian learning and structural synaptic plasticity broaden the capacity for informational replication and guided variability provided a neuronally plausible mechanism of replication is in place. The synergy between learning and selection is more efficient than the equivalent search by mutation selection. We also consider asymmetric landscapes and show that the learning weights become correlated with the fitness gradient. That is, the neuronal complexes learn the local properties of the fitness landscape, resulting in the generation of variability directed towards the direction of fitness increase, as if mutations in a genetic pool were drawn such that they would increase reproductive success. Evolution might thus be more efficient within evolved brains than among organisms out in the wild. PMID:26640653
Evolutionary dynamics of mammalian karyotypes
Directory of Open Access Journals (Sweden)
Carlo Alberto Redi
2012-12-01
Full Text Available This special volume of Cytogenetic and Genome Research (edited by Roscoe Stanyon, University of Florence and Alexander Graphodatsky, Siberian division of the Russian Academy of Sciences is dedicated to the fascinating long search of the forces behind the evolutionary dynamics of mammalian karyotypes, revealed after the hypotonic miracle of the 1950s....
Organisations’ evolutionary dynamics: a group dynamics approach
Directory of Open Access Journals (Sweden)
Germán Eduardo Vargas
2010-04-01
Full Text Available Colombian entrepreneurs’ straggling, reactionary and inertial orientation has been inconsistently lustified by the availability of internal and leveraged resources, a concept intensifying deficient technological capacity. Company activity (seen as being a socioeconomic unit has been integrally orientated within an evolutionary framework by company identity and cohesion as well as adaptation and evolutionary mechanisms. The present document uses a group dynamics’ model to illustrate how knowledge-based strategic orientation and integration for innovation have become an imperative for development, from slight leverage, distinguishing between two evolutionary company forms: traditional economic (inertial, as they introduce sporadic incremental improvements and modern companies (dynamic and radical innovators. Revealing conclusions obtained from such model may be used for intervening in and modernising company activity.
Unifying evolutionary and network dynamics
Swarup, Samarth; Gasser, Les
2007-06-01
Many important real-world networks manifest small-world properties such as scale-free degree distributions, small diameters, and clustering. The most common model of growth for these networks is preferential attachment, where nodes acquire new links with probability proportional to the number of links they already have. We show that preferential attachment is a special case of the process of molecular evolution. We present a single-parameter model of network growth that unifies varieties of preferential attachment with the quasispecies equation (which models molecular evolution), and also with the Erdős-Rényi random graph model. We suggest some properties of evolutionary models that might be applied to the study of networks. We also derive the form of the degree distribution resulting from our algorithm, and we show through simulations that the process also models aspects of network growth. The unification allows mathematical machinery developed for evolutionary dynamics to be applied in the study of network dynamics, and vice versa.
Evolutionary computation for dynamic optimization problems
Yao, Xin
2013-01-01
This book provides a compilation on the state-of-the-art and recent advances of evolutionary computation for dynamic optimization problems. The motivation for this book arises from the fact that many real-world optimization problems and engineering systems are subject to dynamic environments, where changes occur over time. Key issues for addressing dynamic optimization problems in evolutionary computation, including fundamentals, algorithm design, theoretical analysis, and real-world applications, are presented. "Evolutionary Computation for Dynamic Optimization Problems" is a valuable reference to scientists, researchers, professionals and students in the field of engineering and science, particularly in the areas of computational intelligence, nature- and bio-inspired computing, and evolutionary computation.
Stochastic evolutionary dynamics of direct reciprocity.
Imhof, Lorens A; Nowak, Martin A
2010-02-01
Evolutionary game theory is the study of frequency-dependent selection. The success of an individual depends on the frequencies of strategies that are used in the population. We propose a new model for studying evolutionary dynamics in games with a continuous strategy space. The population size is finite. All members of the population use the same strategy. A mutant strategy is chosen from some distribution over the strategy space. The fixation probability of the mutant strategy in the resident population is calculated. The new mutant takes over the population with this probability. In this case, the mutant becomes the new resident. Otherwise, the existing resident remains. Then, another mutant is generated. These dynamics lead to a stationary distribution over the entire strategy space. Our new approach generalizes classical adaptive dynamics in three ways: (i) the population size is finite; (ii) mutants can be drawn non-locally and (iii) the dynamics are stochastic. We explore reactive strategies in the repeated Prisoner's Dilemma. We perform 'knock-out experiments' to study how various strategies affect the evolution of cooperation. We find that 'tit-for-tat' is a weak catalyst for the emergence of cooperation, while 'always cooperate' is a strong catalyst for the emergence of defection. Our analysis leads to a new understanding of the optimal level of forgiveness that is needed for the evolution of cooperation under direct reciprocity.
Evolutionary approaches of economic dynamics (In French)
Yildizoglu, Murat
2009-01-01
This chapter presents the methods and contributions of evolutionary approach to economic dynamics. First, we expose why economic dynamics can indeed be considered as evolutionary. Second, we discuss sources of diversity and selection mechanisms that drive these dynamics, in the context of industrial dynamics. Third, we expose the main methods of this approach. Last, we give a partial survey of this approach’s contributions in economic systems covering a full spectrum, from organizational to m...
On evolutionary ray-projection dynamics
Joosten, Reinoud; Roorda, Berend
2011-01-01
We introduce the ray-projection dynamics in evolutionary game theory by employing a ray projection of the relative fitness (vector) function, i.e., a projection unto the unit simplex along a ray through the origin. Ray-projection dynamics are weakly compatible in the terminology of Friedman (Econome
Molecular Dynamics Calculations
1996-01-01
The development of thermodynamics and statistical mechanics is very important in the history of physics, and it underlines the difficulty in dealing with systems involving many bodies, even if those bodies are identical. Macroscopic systems of atoms typically contain so many particles that it would be virtually impossible to follow the behavior of all of the particles involved. Therefore, the behavior of a complete system can only be described or predicted in statistical ways. Under a grant to the NASA Lewis Research Center, scientists at the Case Western Reserve University have been examining the use of modern computing techniques that may be able to investigate and find the behavior of complete systems that have a large number of particles by tracking each particle individually. This is the study of molecular dynamics. In contrast to Monte Carlo techniques, which incorporate uncertainty from the outset, molecular dynamics calculations are fully deterministic. Although it is still impossible to track, even on high-speed computers, each particle in a system of a trillion trillion particles, it has been found that such systems can be well simulated by calculating the trajectories of a few thousand particles. Modern computers and efficient computing strategies have been used to calculate the behavior of a few physical systems and are now being employed to study important problems such as supersonic flows in the laboratory and in space. In particular, an animated video (available in mpeg format--4.4 MB) was produced by Dr. M.J. Woo, now a National Research Council fellow at Lewis, and the G-VIS laboratory at Lewis. This video shows the behavior of supersonic shocks produced by pistons in enclosed cylinders by following exactly the behavior of thousands of particles. The major assumptions made were that the particles involved were hard spheres and that all collisions with the walls and with other particles were fully elastic. The animated video was voted one of two
Evolutionary Dynamics of Digitized Organizational Routines
Liu, Peng
2013-01-01
This dissertation explores the effects of increased digitization on the evolutionary dynamics of organizational routines. Do routines become more flexible, or more rigid, as the mix of digital technologies and human actors changes? What are the mechanisms that govern the evolution of routines? The dissertation theorizes about the effects of…
The evolutionary dynamics of grammar acquisition.
Komarova, N L; Niyogi, P; Nowak, M A
2001-03-07
Grammar is the computational system of language. It is a set of rules that specifies how to construct sentences out of words. Grammar is the basis of the unlimited expressibility of human language. Children acquire the grammar of their native language without formal education simply by hearing a number of sample sentences. Children could not solve this learning task if they did not have some pre-formed expectations. In other words, children have to evaluate the sample sentences and choose one grammar out of a limited set of candidate grammars. The restricted search space and the mechanism which allows to evaluate the sample sentences is called universal grammar. Universal grammar cannot be learned; it must be in place when the learning process starts. In this paper, we design a mathematical theory that places the problem of language acquisition into an evolutionary context. We formulate equations for the population dynamics of communication and grammar learning. We ask how accurate children have to learn the grammar of their parents' language for a population of individuals to evolve and maintain a coherent grammatical system. It turns out that there is a maximum error tolerance for which a predominant grammar is stable. We calculate the maximum size of the search space that is compatible with coherent communication in a population. Thus, we specify the conditions for the evolution of universal grammar.
Multiscale structure in eco-evolutionary dynamics
Stacey, Blake C.
In a complex system, the individual components are neither so tightly coupled or correlated that they can all be treated as a single unit, nor so uncorrelated that they can be approximated as independent entities. Instead, patterns of interdependency lead to structure at multiple scales of organization. Evolution excels at producing such complex structures. In turn, the existence of these complex interrelationships within a biological system affects the evolutionary dynamics of that system. I present a mathematical formalism for multiscale structure, grounded in information theory, which makes these intuitions quantitative, and I show how dynamics defined in terms of population genetics or evolutionary game theory can lead to multiscale organization. For complex systems, "more is different," and I address this from several perspectives. Spatial host--consumer models demonstrate the importance of the structures which can arise due to dynamical pattern formation. Evolutionary game theory reveals the novel effects which can result from multiplayer games, nonlinear payoffs and ecological stochasticity. Replicator dynamics in an environment with mesoscale structure relates to generalized conditionalization rules in probability theory. The idea of natural selection "acting at multiple levels" has been mathematized in a variety of ways, not all of which are equivalent. We will face down the confusion, using the experience developed over the course of this thesis to clarify the situation.
Institute of Scientific and Technical Information of China (English)
LI; Jin-hai
2012-01-01
<正>The DTL is very important accelerator structure, and it is necessary for the proton linac accelerator. We did the dynamics simulation for the 20 MeV DTL, and obtained the physical and mechanical parameters. The input energy of the DTL is 3 MeV, and the pulsed beam current is 50 mA.
Institute of Scientific and Technical Information of China (English)
无
2011-01-01
Compared with ellipse cavity, the spoke cavity has many advantages, especially for the low and medium beam energy. It will be used in the superconductor accelerator popular in the future. Based on the spoke cavity, we design and calculate an accelerator
Classical vs Quantum Games: Continuous-time Evolutionary Strategy Dynamics
Leung, Ming Lam
2011-01-01
This paper unifies the concepts of evolutionary games and quantum strategies. First, we state the formulation and properties of classical evolutionary strategies, with focus on the destinations of evolution in 2-player 2-strategy games. We then introduce a new formalism of quantum evolutionary dynamics, and give an example where an evolving quantum strategy gives reward if played against its classical counterpart.
Form of an evolutionary tradeoff affects eco-evolutionary dynamics in a predator-prey system.
Kasada, Minoru; Yamamichi, Masato; Yoshida, Takehito
2014-11-11
Evolution on a time scale similar to ecological dynamics has been increasingly recognized for the last three decades. Selection mediated by ecological interactions can change heritable phenotypic variation (i.e., evolution), and evolution of traits, in turn, can affect ecological interactions. Hence, ecological and evolutionary dynamics can be tightly linked and important to predict future dynamics, but our understanding of eco-evolutionary dynamics is still in its infancy and there is a significant gap between theoretical predictions and empirical tests. Empirical studies have demonstrated that the presence of genetic variation can dramatically change ecological dynamics, whereas theoretical studies predict that eco-evolutionary dynamics depend on the details of the genetic variation, such as the form of a tradeoff among genotypes, which can be more important than the presence or absence of the genetic variation. Using a predator-prey (rotifer-algal) experimental system in laboratory microcosms, we studied how different forms of a tradeoff between prey defense and growth affect eco-evolutionary dynamics. Our experimental results show for the first time to our knowledge that different forms of the tradeoff produce remarkably divergent eco-evolutionary dynamics, including near fixation, near extinction, and coexistence of algal genotypes, with quantitatively different population dynamics. A mathematical model, parameterized from completely independent experiments, explains the observed dynamics. The results suggest that knowing the details of heritable trait variation and covariation within a population is essential for understanding how evolution and ecology will interact and what form of eco-evolutionary dynamics will result.
The Evolutionary Dynamics of Biofuel Value Chains
DEFF Research Database (Denmark)
Ponte, Stefano
2014-01-01
In this paper I propose to push the frontier of global value chain (GVC) governance analysis through the concept of ‘polarity’. Much of the existing GVC literature has focused on ‘unipolar’ value chains, where one group of ‘lead firms’ inhabiting a specific function in a chain plays a dominant role...... and multipolarity. Empirically, I do so by examining the evolutionary dynamics of governance in biofuel value chains, with specific focus on the key regulatory and institutional features that facilitated their emergence and expansion. First, I examine the formation, evolution, and governance of three national....../regional value chains (in Brazil, the US, and the EU); then, I provide evidence to support a trend towards the increasing but still partial formation of a global biofuel value chain and examine its governance traits....
Evolutionary dynamics with fluctuating population sizes and strong mutualism
Chotibut, Thiparat; Nelson, David R.
2015-08-01
Game theory ideas provide a useful framework for studying evolutionary dynamics in a well-mixed environment. This approach, however, typically enforces a strictly fixed overall population size, deemphasizing natural growth processes. We study a competitive Lotka-Volterra model, with number fluctuations, that accounts for natural population growth and encompasses interaction scenarios typical of evolutionary games. We show that, in an appropriate limit, the model describes standard evolutionary games with both genetic drift and overall population size fluctuations. However, there are also regimes where a varying population size can strongly influence the evolutionary dynamics. We focus on the strong mutualism scenario and demonstrate that standard evolutionary game theory fails to describe our simulation results. We then analytically and numerically determine fixation probabilities as well as mean fixation times using matched asymptotic expansions, taking into account the population size degree of freedom. These results elucidate the interplay between population dynamics and evolutionary dynamics in well-mixed systems.
Passivity analysis of higher order evolutionary dynamics and population games
Mabrok, Mohamed
2017-01-05
Evolutionary dynamics describe how the population composition changes in response to the fitness levels, resulting in a closed-loop feedback system. Recent work established a connection between passivity theory and certain classes of population games, namely so-called “stable games”. In particular, it was shown that a combination of stable games and (an analogue of) passive evolutionary dynamics results in stable convergence to Nash equilibrium. This paper considers the converse question of necessary conditions for evolutionary dynamics to exhibit stable behaviors for all generalized stable games. Using methods from robust control analysis, we show that if an evolutionary dynamic does not satisfy a passivity property, then it is possible to construct a generalized stable game that results in instability. The results are illustrated on selected evolutionary dynamics with particular attention to replicator dynamics, which are also shown to be lossless, a special class of passive systems.
Evolutionary dynamics of nationalism and migration
Barreira da Silva Rocha, André
2013-08-01
I present a dynamic evolutionary game model to address the relation between nationalism against immigrants and assimilation of the latter into the host country culture. I assume a country composed of two different large polymorphic populations, one of native citizens and the other of immigrants. A native citizen may behave nationalistically or may welcome immigrants. Immigrants may have an interest in learning the host country language or not. Evolution is modeled using replicator dynamics (RD). I also account for the presence of an enclave of immigrants in the host country. In the RD, the latter represents the immigrants’ own population effect, which contribution to fitness is controlled using a parameter ρ, 0≤ρ≤1, that represents the enclave size. In line with the empirical literature on migration, the existence of an enclave of immigrants makes assimilation less likely to occur. For large values of ρ, complete assimilation may not occur even if immigrants and natives share very close cultures and norms. Government policy regarding nationalism is modeled both exogenously and endogenously. A single or multiple asymptotically stable states exist for all cases studied but one in which the dynamics is similar to that found in the predator-prey model of Lotka-Volterra for competing species.
Quantifying the evolutionary dynamics of language.
Lieberman, Erez; Michel, Jean-Baptiste; Jackson, Joe; Tang, Tina; Nowak, Martin A
2007-10-11
Human language is based on grammatical rules. Cultural evolution allows these rules to change over time. Rules compete with each other: as new rules rise to prominence, old ones die away. To quantify the dynamics of language evolution, we studied the regularization of English verbs over the past 1,200 years. Although an elaborate system of productive conjugations existed in English's proto-Germanic ancestor, Modern English uses the dental suffix, '-ed', to signify past tense. Here we describe the emergence of this linguistic rule amidst the evolutionary decay of its exceptions, known to us as irregular verbs. We have generated a data set of verbs whose conjugations have been evolving for more than a millennium, tracking inflectional changes to 177 Old-English irregular verbs. Of these irregular verbs, 145 remained irregular in Middle English and 98 are still irregular today. We study how the rate of regularization depends on the frequency of word usage. The half-life of an irregular verb scales as the square root of its usage frequency: a verb that is 100 times less frequent regularizes 10 times as fast. Our study provides a quantitative analysis of the regularization process by which ancestral forms gradually yield to an emerging linguistic rule.
Bridging developmental systems theory and evolutionary psychology using dynamic optimization.
Frankenhuis, Willem E; Panchanathan, Karthik; Clark Barrett, H
2013-07-01
Interactions between evolutionary psychologists and developmental systems theorists have been largely antagonistic. This is unfortunate because potential synergies between the two approaches remain unexplored. This article presents a method that may help to bridge the divide, and that has proven fruitful in biology: dynamic optimization. Dynamic optimization integrates developmental systems theorists' focus on dynamics and contingency with the 'design stance' of evolutionary psychology. It provides a theoretical framework as well as a set of tools for exploring the properties of developmental systems that natural selection might favor, given particular evolutionary ecologies. We also discuss limitations of the approach.
Global Analysis of an Expectations Augmented Evolutionary Dynamics
Angelo Antoci; Antonio Gay; Massimiliano Landi; Pier Luigi Sacco
2007-01-01
We consider a deterministic evolutionary model where players form expectations about future play. Players are not fully rational and have expectations that change over time in response to current payoffs and feedback from the past. We provide a complete characterization of the qualitative dynamics so induced for a two strategies population game,and relate our findings to standard evolutionary dynamics and equilibrium selection when agents have rational forward looking expectations
Dynamical characteristics of software trustworthiness and their evolutionary complexity
Institute of Scientific and Technical Information of China (English)
ZHENG ZhiMing; MA ShiLong; LI Wei; WEI Wei; JIANG Xin; ZHANG ZhanLi; GUO BingHui
2009-01-01
Developing trusted $oftwares has become an important trend and a natural choice In the development of software technology and applications, and software trustworthiness modeling has become a prerequisite and necessary means. To discuss and explain the basic scientific problems in software trustworthiness and to establish theoretical foundations for software trustworthiness measurement, combining the Ideas of dynamical system study, this paper studies evolutionary laws of software trustworthiness and the dynamical mechanism under the effect of various internal and external factors, and proposes dynamical models for software trustworthiness, thus, software trustworthiness can be considered as the statistical characteristics of behaviors of software systems in the dynamical and open environment. By analyzing two simple examples, the paper explains the relationship between the limit evolutionary behaviors of software trustworthiness attributes and dynamical system characteristics, and interprets the dynamical characteristics of software trustworthiness and their evolutionary complexity.
A New Dynamical Evolutionary Algorithm Based on Statistical Mechanics
Institute of Scientific and Technical Information of China (English)
LI YuanXiang(李元香); ZOU XiuFen(邹秀芬); KANG LiShan(康立山); Zbigniew Michalewicz
2003-01-01
In this paper, a new dynamical evolutionary algorithm (DEA) is presented basedon the theory of statistical mechanics. The novelty of this kind of dynamical evolutionary algorithmis that all individuals in a population (called particles in a dynamical system) are running andsearching with their population evolving driven by a nev selecting mechanism. This mechanismsimulates the principle of molecular dynamics, which is easy to design and implement. A basictheoretical analysis for the dynamical evolutionary algorithm is given and as a consequence twostopping criteria of the algorithm are derived from the principle of energy minimization and the lawof entropy increasing. In order to verify the effectiveness of the scheme, DEA is applied to solvingsome typical numerical function minimization problems which are poorly solved by traditionalevolutionary algorithms. The experimental results show that DEA is fast and reliable.
An evolutionary economics approach to ecosystem dynamics
Blijleven, V.B; Angeren, van J.; Brinkkemper, S.
2013-01-01
Biology and evolution lie at the heart of the ecosystem metaphor that is recurrently applied in the digital era. Although the evolution and analogy with evolutionary biology is acknowledged within the research domains of business ecosystems and digital ecosystems, several key definitions and self-or
The evolutionary rate dynamically tracks changes in HIV-1 epidemics
Energy Technology Data Exchange (ETDEWEB)
Maljkovic-berry, Irina [Los Alamos National Laboratory; Athreya, Gayathri [Los Alamos National Laboratory; Daniels, Marcus [Los Alamos National Laboratory; Bruno, William [Los Alamos National Laboratory; Korber, Bette [Los Alamos National Laboratory; Kuiken, Carla [Los Alamos National Laboratory; Ribeiro, Ruy M [Los Alamos National Laboratory
2009-01-01
Large-sequence datasets provide an opportunity to investigate the dynamics of pathogen epidemics. Thus, a fast method to estimate the evolutionary rate from large and numerous phylogenetic trees becomes necessary. Based on minimizing tip height variances, we optimize the root in a given phylogenetic tree to estimate the most homogenous evolutionary rate between samples from at least two different time points. Simulations showed that the method had no bias in the estimation of evolutionary rates and that it was robust to tree rooting and topological errors. We show that the evolutionary rates of HIV-1 subtype B and C epidemics have changed over time, with the rate of evolution inversely correlated to the rate of virus spread. For subtype B, the evolutionary rate slowed down and tracked the start of the HAART era in 1996. Subtype C in Ethiopia showed an increase in the evolutionary rate when the prevalence increase markedly slowed down in 1995. Thus, we show that the evolutionary rate of HIV-1 on the population level dynamically tracks epidemic events.
Finding Global Minima with a New Dynamical Evolutionary Algorithm
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
A new dynamical evolutionary algorithm (DEA) based on the theory of statistical mechanics is presented. This algorithm is very different from the traditional evolutionary algorithm and the two novel fe-atures are the unique of selecting strategy and the determination of individuals that are selected to crossover and mutate. We use DEA to solve a lot of global optimization problems that are nonlinear, multimodal and multidimensional and obtain satisfactory results.
Optimization of Conformational Dynamics in an Epistatic Evolutionary Trajectory.
González, Mariano M; Abriata, Luciano A; Tomatis, Pablo E; Vila, Alejandro J
2016-07-01
The understanding of protein evolution depends on the ability to relate the impact of mutations on molecular traits to organismal fitness. Biological activity and robustness have been regarded as important features in shaping protein evolutionary landscapes. Conformational dynamics, which is essential for protein function, has received little attention in the context of evolutionary analyses. Here we employ NMR spectroscopy, the chief experimental tool to describe protein dynamics at atomic level in solution at room temperature, to study the intrinsic dynamic features of a metallo- Β: -lactamase enzyme and three variants identified during a directed evolution experiment that led to an expanded substrate profile. We show that conformational dynamics in the catalytically relevant microsecond to millisecond timescale is optimized along the favored evolutionary trajectory. In addition, we observe that the effects of mutations on dynamics are epistatic. Mutation Gly262Ser introduces slow dynamics on several residues that surround the active site when introduced in the wild-type enzyme. Mutation Asn70Ser removes the slow dynamics observed for few residues of the wild-type enzyme, but increases the number of residues that undergo slow dynamics when introduced in the Gly262Ser mutant. These effects on dynamics correlate with the epistatic interaction between these two mutations on the bacterial phenotype. These findings indicate that conformational dynamics is an evolvable trait, and that proteins endowed with more dynamic active sites also display a larger potential for promoting evolution.
Evolutionary dynamics of group interactions on structured populations: A review
Perc, Matjaz; Szolnoki, Attila; Floría, Luis M; Moreno, Yamir; 10.1098/rsif.2012.0997
2013-01-01
Interactions among living organisms, from bacteria colonies to human societies, are inherently more complex than interactions among particles and nonliving matter. Group interactions are a particularly important and widespread class, representative of which is the public goods game. In addition, methods of statistical physics have proven valuable for studying pattern formation, equilibrium selection, and self-organisation in evolutionary games. Here we review recent advances in the study of evolutionary dynamics of group interactions on structured populations, including lattices, complex networks and coevolutionary models. We also compare these results with those obtained on well-mixed populations. The review particularly highlights that the study of the dynamics of group interactions, like several other important equilibrium and non-equilibrium dynamical processes in biological, economical and social sciences, benefits from the synergy between statistical physics, network science and evolutionary game theory...
Emergence of structured communities through evolutionary dynamics.
Shtilerman, Elad; Kessler, David A; Shnerb, Nadav M
2015-10-21
Species-rich communities, in which many competing species coexist in a single trophic level, are quite frequent in nature, but pose a formidable theoretical challenge. In particular, it is known that complex competitive systems become unstable and unfeasible when the number of species is large. Recently, many studies have attributed the stability of natural communities to the structure of the interspecific interaction network, yet the nature of such structures and the underlying mechanisms responsible for them remain open questions. Here we introduce an evolutionary model, based on the generic Lotka-Volterra competitive framework, from which a stable, structured, diverse community emerges spontaneously. The modular structure of the competition matrix reflects the phylogeny of the community, in agreement with the hierarchial taxonomic classification. Closely related species tend to have stronger niche overlap and weaker fitness differences, as opposed to pairs of species from different modules. The competitive-relatedness hypothesis and the idea of emergent neutrality are discussed in the context of this evolutionary model.
Dynamics Calculation of Travel Wave Tube
Institute of Scientific and Technical Information of China (English)
无
2011-01-01
During the dynamics calculating of the travel tube, we must obtain the field map in the tube. The field map can be affected by not only the beam loading, but also the attenuation coefficient. The calculation of the attenuation coefficient
Evolutionary dynamics of altruism and cheating among social amoebas.
Brännström, A; Dieckmann, U
2005-08-01
Dictyostelium discoideum is a eukaryotic amoeba, which, when starvation is imminent, aggregates to form fruiting bodies consisting of a stalk of reproductively dead cells that supports spores. Because different clones may be involved in such aggregations, cheater strategies may emerge that allocate a smaller fraction of cells to stalk formation, thus gaining a reproductive advantage. In this paper, we model the evolutionary dynamics of allocation strategies in Dictyostelium under the realistic assumption that the number of clones involved in aggregations follows a random distribution. By determining the full course of evolutionary dynamics, we show that evolutionary branching in allocation strategies may occur, resulting in dimorphic populations that produce stalkless and stalked fruiting bodies. We also demonstrate that such dimorphisms are more likely to emerge when the variation in the number of clones involved in aggregations is large.
Evolutionary dynamics of Newcastle disease virus
Miller, P.J.; Kim, L.M.; Ip, H.S.; Afonso, C.L.
2009-01-01
A comprehensive dataset of NDV genome sequences was evaluated using bioinformatics to characterize the evolutionary forces affecting NDV genomes. Despite evidence of recombination in most genes, only one event in the fusion gene of genotype V viruses produced evolutionarily viable progenies. The codon-associated rate of change for the six NDV proteins revealed that the highest rate of change occurred at the fusion protein. All proteins were under strong purifying (negative) selection; the fusion protein displayed the highest number of amino acids under positive selection. Regardless of the phylogenetic grouping or the level of virulence, the cleavage site motif was highly conserved implying that mutations at this site that result in changes of virulence may not be favored. The coding sequence of the fusion gene and the genomes of viruses from wild birds displayed higher yearly rates of change in virulent viruses than in viruses of low virulence, suggesting that an increase in virulence may accelerate the rate of NDV evolution. ?? 2009 Elsevier Inc.
A stochastic evolutionary model for survival dynamics
Fenner, Trevor; Loizou, George
2014-01-01
The recent interest in human dynamics has led researchers to investigate the stochastic processes that explain human behaviour in different contexts. Here we propose a generative model to capture the essential dynamics of survival analysis, traditionally employed in clinical trials and reliability analysis in engineering. In our model, the only implicit assumption made is that the longer an actor has been in the system, the more likely it is to have failed. We derive a power-law distribution for the process and provide preliminary empirical evidence for the validity of the model from two well-known survival analysis data sets.
Evolutionary dynamics of a smoothed war of attrition game.
Iyer, Swami; Killingback, Timothy
2016-05-07
In evolutionary game theory the War of Attrition game is intended to model animal contests which are decided by non-aggressive behavior, such as the length of time that a participant will persist in the contest. The classical War of Attrition game assumes that no errors are made in the implementation of an animal׳s strategy. However, it is inevitable in reality that such errors must sometimes occur. Here we introduce an extension of the classical War of Attrition game which includes the effect of errors in the implementation of an individual׳s strategy. This extension of the classical game has the important feature that the payoff is continuous, and as a consequence admits evolutionary behavior that is fundamentally different from that possible in the original game. We study the evolutionary dynamics of this new game in well-mixed populations both analytically using adaptive dynamics and through individual-based simulations, and show that there are a variety of possible outcomes, including simple monomorphic or dimorphic configurations which are evolutionarily stable and cannot occur in the classical War of Attrition game. In addition, we study the evolutionary dynamics of this extended game in a variety of spatially and socially structured populations, as represented by different complex network topologies, and show that similar outcomes can also occur in these situations.
Strategy selection in evolutionary game dynamics on group interaction networks.
Tan, Shaolin; Feng, Shasha; Wang, Pei; Chen, Yao
2014-11-01
Evolutionary game theory provides an appropriate tool for investigating the competition and diffusion of behavioral traits in biological or social populations. A core challenge in evolutionary game theory is the strategy selection problem: Given two strategies, which one is favored by the population? Recent studies suggest that the answer depends not only on the payoff functions of strategies but also on the interaction structure of the population. Group interactions are one of the fundamental interactive modes within populations. This work aims to investigate the strategy selection problem in evolutionary game dynamics on group interaction networks. In detail, the strategy selection conditions are obtained for some typical networks with group interactions. Furthermore, the obtained conditions are applied to investigate selection between cooperation and defection in populations. The conditions for evolution of cooperation are derived for both the public goods game and volunteer's dilemma game. Numerical experiments validate the above analytical results.
Reconstructing the Nonlinear Dynamical Systems by Evolutionary Computation Techniques
Institute of Scientific and Technical Information of China (English)
LIU Minzhong; KANG Lishan
2006-01-01
We introduce a new dynamical evolutionary algorithm(DEA) based on the theory of statistical mechanics and investigate the reconstruction problem for the nonlinear dynamical systems using observation data. The convergence of the algorithm is discussed. We make the numerical experiments and test our model using the two famous chaotic systems (mainly the Lorenz and Chen systems ). The results show the relatively accurate reconstruction of these chaotic systems based on observational data can be obtained. Therefore we may conclude that there are broad prospects using our method to model the nonlinear dynamical systems.
DeLong, John P.; Gibert, Jean P.
2016-01-01
Abstract Heritable trait variation is a central and necessary ingredient of evolution. Trait variation also directly affects ecological processes, generating a clear link between evolutionary and ecological dynamics. Despite the changes in variation that occur through selection, drift, mutation, and recombination, current eco‐evolutionary models usually fail to track how variation changes through time. Moreover, eco‐evolutionary models assume fitness functions for each trait and each ecologic...
Evolutionary dynamics of time-resolved social interactions
Cardillo, Alessio; Petri, Giovanni; Nicosia, Vincenzo; Sinatra, Roberta; Gómez-Gardeñes, Jesús; Latora, Vito
2014-11-01
Cooperation among unrelated individuals is frequently observed in social groups when their members combine efforts and resources to obtain a shared benefit that is unachievable by an individual alone. However, understanding why cooperation arises despite the natural tendency of individuals toward selfish behavior is still an open problem and represents one of the most fascinating challenges in evolutionary dynamics. Recently, the structural characterization of the networks in which social interactions take place has shed some light on the mechanisms by which cooperative behavior emerges and eventually overcomes the natural temptation to defect. In particular, it has been found that the heterogeneity in the number of social ties and the presence of tightly knit communities lead to a significant increase in cooperation as compared with the unstructured and homogeneous connection patterns considered in classical evolutionary dynamics. Here, we investigate the role of social-ties dynamics for the emergence of cooperation in a family of social dilemmas. Social interactions are in fact intrinsically dynamic, fluctuating, and intermittent over time, and they can be represented by time-varying networks. By considering two experimental data sets of human interactions with detailed time information, we show that the temporal dynamics of social ties has a dramatic impact on the evolution of cooperation: the dynamics of pairwise interactions favors selfish behavior.
DeLong, John P; Gibert, Jean P
2016-02-01
Heritable trait variation is a central and necessary ingredient of evolution. Trait variation also directly affects ecological processes, generating a clear link between evolutionary and ecological dynamics. Despite the changes in variation that occur through selection, drift, mutation, and recombination, current eco-evolutionary models usually fail to track how variation changes through time. Moreover, eco-evolutionary models assume fitness functions for each trait and each ecological context, which often do not have empirical validation. We introduce a new type of model, Gillespie eco-evolutionary models (GEMs), that resolves these concerns by tracking distributions of traits through time as eco-evolutionary dynamics progress. This is done by allowing change to be driven by the direct fitness consequences of model parameters within the context of the underlying ecological model, without having to assume a particular fitness function. GEMs work by adding a trait distribution component to the standard Gillespie algorithm - an approach that models stochastic systems in nature that are typically approximated through ordinary differential equations. We illustrate GEMs with the Rosenzweig-MacArthur consumer-resource model. We show not only how heritable trait variation fuels trait evolution and influences eco-evolutionary dynamics, but also how the erosion of variation through time may hinder eco-evolutionary dynamics in the long run. GEMs can be developed for any parameter in any ordinary differential equation model and, furthermore, can enable modeling of multiple interacting traits at the same time. We expect GEMs will open the door to a new direction in eco-evolutionary and evolutionary modeling by removing long-standing modeling barriers, simplifying the link between traits, fitness, and dynamics, and expanding eco-evolutionary treatment of a greater diversity of ecological interactions. These factors make GEMs much more than a modeling advance, but an important
Evolutionary principles underlying structure and response dynamics of cellular networks.
Steinacher, Arno; Soyer, Orkun S
2012-01-01
The network view in systems biology, in conjunction with the continuing development of experimental technologies, is providing us with the key structural and dynamical features of both cell-wide and pathway-level regulatory, signaling and metabolic systems. These include for example modularity and presence of hub proteins at the structural level and ultrasensitivity and feedback control at the level of dynamics. The uncovering of such features, and the seeming commonality of some of them, makes many systems biologists believe that these could represent design principles that underpin cellular systems across organisms. Here, we argue that such claims on any observed feature requires an understanding of how it has emerged in evolution and how it can shape subsequent evolution. We review recent and past studies that aim to achieve such evolutionary understanding for observed features of cellular networks. We argue that this evolutionary framework could lead to deciphering evolutionary origin and relevance of proposed design principles, thereby allowing to predict their presence or absence in an organism based on its environment and biochemistry and their effect on its future evolution.
Iterative Dynamic Diversity Evolutionary Algorithm for Constrained Optimization
Institute of Scientific and Technical Information of China (English)
GAO Wei-Shang; SHAO Cheng
2014-01-01
Evolutionary algorithms (EAs) were shown to be effective for complex constrained optimization problems. However, inflexible exploration in general EAs would lead to losing the global optimum nearby the ill-convergence regions. In this paper, we propose an iterative dynamic diversity evolutionary algorithm (IDDEA) with contractive subregions guiding exploitation through local extrema to the global optimum in suitable steps. In IDDEA, a novel optimum estimation strategy with multi-agents evolving diversely is suggested to eﬃciently compute dominance trend and establish a subregion. In addition, a subregion converging iteration is designed to redistrict a smaller subregion in current subregion for next iteration, which is based on a special dominance estimation scheme. Meanwhile, an infimum penalty function is embedded into IDDEA to judge agents and penalize adaptively the unfeasible agents with the lowest fitness of feasible agents. Furthermore, several engineering design optimization problems taken from the specialized literature are successfully solved by the present algorithm with high reliable solutions.
Evolutionary Dynamic Multiobjective Optimization Via Kalman Filter Prediction.
Muruganantham, Arrchana; Tan, Kay Chen; Vadakkepat, Prahlad
2016-12-01
Evolutionary algorithms are effective in solving static multiobjective optimization problems resulting in the emergence of a number of state-of-the-art multiobjective evolutionary algorithms (MOEAs). Nevertheless, the interest in applying them to solve dynamic multiobjective optimization problems has only been tepid. Benchmark problems, appropriate performance metrics, as well as efficient algorithms are required to further the research in this field. One or more objectives may change with time in dynamic optimization problems. The optimization algorithm must be able to track the moving optima efficiently. A prediction model can learn the patterns from past experience and predict future changes. In this paper, a new dynamic MOEA using Kalman filter (KF) predictions in decision space is proposed to solve the aforementioned problems. The predictions help to guide the search toward the changed optima, thereby accelerating convergence. A scoring scheme is devised to hybridize the KF prediction with a random reinitialization method. Experimental results and performance comparisons with other state-of-the-art algorithms demonstrate that the proposed algorithm is capable of significantly improving the dynamic optimization performance.
A Self-adaptive Dynamic Evaluation Model for Diabetes Mellitus, Based on Evolutionary Strategies
Directory of Open Access Journals (Sweden)
An-Jiang Lu
2016-03-01
Full Text Available In order to evaluate diabetes mellitus objectively and accurately, this paper builds a self-adaptive dynamic evaluation model for diabetes mellitus, based on evolutionary strategies. First of all, on the basis of a formalized description of the evolutionary process of diabetes syndromes, using a state transition function, it judges whether a disease is evolutionary, through an excitation parameter. It then, provides evidence for the rebuilding of the evaluation index system. After that, by abstracting and rebuilding the composition of evaluation indexes, it makes use of a heuristic algorithm to determine the composition of the evolved evaluation index set of diabetes mellitus, It then, calculates the weight of each index in the evolved evaluation index set of diabetes mellitus by building a dependency matrix and realizes the self-adaptive dynamic evaluation of diabetes mellitus under an evolutionary environment. Using this evaluation model, it is possible to, quantify all kinds of diagnoses and treatment experiences of diabetes and finally to adopt ideal diagnoses and treatment measures for different patients with diabetics.
Evolutionary network games: Imitation and Best-Response dynamics
Cimini, Giulio; Sánchez, Angel
2014-01-01
We consider games of strategic substitutes and strategic complements on networks. We introduce two different evolutionary dynamics in order to refine their multiplicity of equilibria, that can be related to alternative informational contexts. We find that for the best-shot game, taken as a model for substitutes, a replicator-like dynamics does not lead to Nash equilibria, whereas it leads to unique equilibria (full cooperation or full defection, depending on the initial condition and the game parameter) for complements, represented by a coordination game. On the other hand, when the dynamics becomes more cognitively demanding in the form of a best response evolution, predictions are always Nash equilibria (at least when individuals are fully rational): For the best-shot game we find equilibria with a definite value of the fraction of contributors, whereas for the coordination game symmetric equilibria arise only for low or high initial fractions of cooperators. We also consider extensions of the natural incom...
Evolutionary dynamics of time-resolved social interactions
Cardillo, Alessio; Nicosia, Vincenzo; Sinatra, Roberta; Gómez-Gardeñes, Jesús; Latora, Vito
2013-01-01
Cooperation among unrelated individuals is frequently observed in social groups when their members join efforts and resources to obtain a shared benefit which is unachievable by singles. However, understanding why cooperation arises despite the natural tendency of individuals towards selfish behaviors is still an open problem and represents one of the most fascinating challenges in volutionary dynamics. Very recently, the structural characterization of the networks upon which social interactions take place has shed some light on the mechanisms by which cooperative behaviours emerge and eventually overcome the individual temptation to defect. In particular, it has been found that the heterogeneity in the number of social ties and the presence of tightly-knit communities lead to a significant increase of cooperation as compared with the unstructured and homogeneous connection patterns considered in classical evolutionary dynamics. Here we investigate the role of social ties dynamics for the emergence of coopera...
Stationary Stability for Evolutionary Dynamics in Finite Populations
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Marc Harper
2016-08-01
Full Text Available We demonstrate a vast expansion of the theory of evolutionary stability to finite populations with mutation, connecting the theory of the stationary distribution of the Moran process with the Lyapunov theory of evolutionary stability. We define the notion of stationary stability for the Moran process with mutation and generalizations, as well as a generalized notion of evolutionary stability that includes mutation called an incentive stable state (ISS candidate. For sufficiently large populations, extrema of the stationary distribution are ISS candidates and we give a family of Lyapunov quantities that are locally minimized at the stationary extrema and at ISS candidates. In various examples, including for the Moran and Wright–Fisher processes, we show that the local maxima of the stationary distribution capture the traditionally-defined evolutionarily stable states. The classical stability theory of the replicator dynamic is recovered in the large population limit. Finally we include descriptions of possible extensions to populations of variable size and populations evolving on graphs.
Evolutionary programming for goal-driven dynamic planning
Vaccaro, James M.; Guest, Clark C.; Ross, David O.
2002-03-01
one step closer to solving more difficult real-world AI problems. Using a hybrid approach that includes adaptation via evolutionary computation for the intelligent planning of a Risk player's turn provides better dynamic intelligent planning than more uniform approaches.
Bidirectional Dynamic Diversity Evolutionary Algorithm for Constrained Optimization
Directory of Open Access Journals (Sweden)
Weishang Gao
2013-01-01
Full Text Available Evolutionary algorithms (EAs were shown to be effective for complex constrained optimization problems. However, inflexible exploration-exploitation and improper penalty in EAs with penalty function would lead to losing the global optimum nearby or on the constrained boundary. To determine an appropriate penalty coefficient is also difficult in most studies. In this paper, we propose a bidirectional dynamic diversity evolutionary algorithm (Bi-DDEA with multiagents guiding exploration-exploitation through local extrema to the global optimum in suitable steps. In Bi-DDEA potential advantage is detected by three kinds of agents. The scale and the density of agents will change dynamically according to the emerging of potential optimal area, which play an important role of flexible exploration-exploitation. Meanwhile, a novel double optimum estimation strategy with objective fitness and penalty fitness is suggested to compute, respectively, the dominance trend of agents in feasible region and forbidden region. This bidirectional evolving with multiagents can not only effectively avoid the problem of determining penalty coefficient but also quickly converge to the global optimum nearby or on the constrained boundary. By examining the rapidity and veracity of Bi-DDEA across benchmark functions, the proposed method is shown to be effective.
Bias in Dynamic Monte Carlo Alpha Calculations
Energy Technology Data Exchange (ETDEWEB)
Sweezy, Jeremy Ed [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Nolen, Steven Douglas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Adams, Terry R. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Trahan, Travis John [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2015-02-06
A 1/N bias in the estimate of the neutron time-constant (commonly denoted as α) has been seen in dynamic neutronic calculations performed with MCATK. In this paper we show that the bias is most likely caused by taking the logarithm of a stochastic quantity. We also investigate the known bias due to the particle population control method used in MCATK. We conclude that this bias due to the particle population control method is negligible compared to other sources of bias.
Functional diversity and evolutionary dynamics of thermoTRP channels.
Saito, Shigeru; Tominaga, Makoto
2015-03-01
Animals have evolved sophisticated physiological systems for sensing ambient temperature since changes in environmental temperatures affect various biological processes. Thermosensitive transient receptor potential (thermoTRP) channels serve as thermal sensors in diverse animal species. They are multimodal receptors that are activated by temperature as well as other physical and chemical stimuli. Since thermoTRP channels are calcium permeable non-selective cation channels, their activation leads to an influx of calcium and sodium ions into the cell and triggers downstream signal transduction. ThermoTRP channels have been characterized in diverse animal species over the past several years, illuminating the diversification of thermoTRP channels in the course of evolution. The gene repertoires of thermoTRP channels differ among animal species. Additionally, in some cases, the temperature and chemical sensitivities among orthologous thermoTRP channels vary among species. The evolutionary flexibility of thermoTRP channels enabled them to contribute to unique physiological systems such as infrared sensation in snakes and bats and seasonal adaptation in silk moth. On the other hand, the functional differences of thermoTRP channels among species have been utilized for understanding the molecular basis for their activation (or inhibition) mechanisms, and amino acid residues (or domains) responsible for the respective channel properties have been identified in various thermoTRP channels. Here we summarize the current understanding of the functional diversity and evolutionary dynamics of thermoTRP channels.
Home and away- the evolutionary dynamics of homing endonucleases
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Barzel Adi
2011-11-01
Full Text Available Abstract Background Homing endonucleases (HEases are a large and diverse group of site-specific DNAases. They reside within self-splicing introns and inteins, and promote their horizontal dissemination. In recent years, HEases have been the focus of extensive research due to their promising potential use in gene targeting procedures for the treatment of genetic diseases and for the genetic engineering of crop, animal models and cell lines. Results Using mathematical analysis and computational modeling, we present here a novel account for the evolution and population dynamics of HEase genes (HEGs. We describe HEGs as paradoxical selfish elements whose long-term persistence in a single population relies on low transmission rates and a positive correlation between transmission efficiency and toxicity. Conclusion Plausible conditions allow HEGs to sustain at high frequency through long evolutionary periods, with the endonuclease frequency being either at equilibrium or periodically oscillating. The predictions of our model may prove important not only for evolutionary theory but also for gene therapy and bio-engineering applications of HEases.
Evolutionary dynamics of fluctuating populations with strong mutualism
Chotibut, Thiparat; Nelson, David
2013-03-01
Evolutionary game theory with finite interacting populations is receiving increased attention, including subtle phenomena associated with number fluctuations, i.e., ``genetic drift.'' Models of cooperation and competition often utilize a simplified Moran model, with a strictly fixed total population size. We explore a more general evolutionary model with independent fluctuations in the numbers of two distinct species, in a regime characterized by ``strong mutualism.'' The model has two absorbing states, each corresponding to fixation of one of the two species, and allows exploration of the interplay between growth, competition, and mutualism. When mutualism is favored, number fluctuations eventually drive the system away from a stable fixed point, characterized by cooperation, to one of the absorbing states. Well-mixed populations will thus be taken over by a single species in a finite time, despite the bias towards cooperation. We calculate both the fixation probability and the mean fixation time as a function of the initial conditions and carrying capacities in the strong mutualism regime, using the method of matched asymptotic expansions. Our results are compared to computer simulations.
pedagog: software for simulating eco-evolutionary population dynamics.
Coombs, Jason A; Letcher, B H; Nislow, K H
2010-05-01
pedagog is a Windows program that can be used to determine power for, and validate inferences drawn from, eco-evolutionary studies. It models dynamics of multiple populations and their interactions through individual-based simulations while simultaneously recording genotype, pedigree and trait information at the individual level. pedagog also allows for specification of heritable traits, natural and sexual selection acting upon those traits, population sampling schemes and incorporation of genetic and demographic errors into the output. Overall, parameters can be specified for genetic diversity, demographics, mating design, genetic and demographic errors, individual growth models, trait heritability and selection, and output formatting. Demographic parameters can be either age or function based, and all parameters can be drawn from 12 statistical distributions where appropriate. Simulation results can be automatically formatted for 57 existing software programs to facilitate postsimulation analyses. pedagog is freely available for download at https://bcrc.bio.umass.edu/pedigreesoftware/.
Evolutionary dynamics of bacteria in a human host environment
DEFF Research Database (Denmark)
Yang, Lei; Jelsbak, Lars; Marvig, Rasmus Lykke;
2011-01-01
. In contrast to predictions based on in vitro evolution experiments, we document limited diversification of the evolving lineage despite a highly structured and complex host environment. Notably, the lineage went through an initial period of rapid adaptation caused by a small number of mutations......Laboratory evolution experiments have led to important findings relating organism adaptation and genomic evolution. However, continuous monitoring of long-term evolution has been lacking for natural systems, limiting our understanding of these processes in situ. Here we characterize...... the evolutionary dynamics of a lineage of a clinically important opportunistic bacterial pathogen, Pseudomonas aeruginosa, as it adapts to the airways of several individual cystic fibrosis patients over 200,000 bacterial generations, and provide estimates of mutation rates of bacteria in a natural environment...
The mathematical law of evolutionary information dynamics and an observer's evolution regularities
Lerner, Vladimir S
2011-01-01
An interactive stochastics, evaluated by an entropy functional (EF) of a random field and informational process' path functional (IPF), allows us modeling the evolutionary information processes and revealing regularities of evolution dynamics. Conventional Shannon's information measure evaluates a sequence of the process' static events for each information state and do not reveal hidden dynamic connections between these events. The paper formulates the mathematical forms of the information regularities, based on a minimax variation principle (VP) for IPF, applied to the evolution's both random microprocesses and dynamic macroprocesses. The paper shows that the VP single form of the mathematical law leads to the following evolutionary regularities: -creation of the order from stochastics through the evolutionary macrodynamics, described by a gradient of dynamic potential, evolutionary speed and the evolutionary conditions of a fitness and diversity; -the evolutionary hierarchy with growing information values a...
Modeling Evolutionary Dynamics of Lurking in Social Networks
Javarone, Marco Alberto; Tagarelli, Andrea
2016-01-01
Lurking is a complex user-behavioral phenomenon that occurs in all large-scale online communities and social networks. It generally refers to the behavior characterizing users that benefit from the information produced by others in the community without actively contributing back to the production of social content. The amount and evolution of lurkers may strongly affect an online social environment, therefore understanding the lurking dynamics and identifying strategies to curb this trend are relevant problems. In this regard, we introduce the Lurker Game, i.e., a model for analyzing the transitions from a lurking to a non-lurking (i.e., active) user role, and vice versa, in terms of evolutionary game theory. We evaluate the proposed Lurker Game by arranging agents on complex networks and analyzing the system evolution, seeking relations between the network topology and the final equilibrium of the game. Results suggest that the Lurker Game is suitable to model the lurking dynamics, showing how the adoption ...
Characterizing Phase Transitions in a Model of Neutral Evolutionary Dynamics
Scott, Adam; King, Dawn; Bahar, Sonya
2013-03-01
An evolutionary model was recently introduced for sympatric, phenotypic evolution over a variable fitness landscape with assortative mating (Dees & Bahar 2010). Organisms in the model are described by coordinates in a two-dimensional phenotype space, born at random coordinates with limited variation from their parents as determined by a mutation parameter, mutability. The model has been extended to include both neutral evolution and asexual reproduction in Scott et al (submitted). It has been demonstrated that a second order, non-equilibrium phase transition occurs for the temporal dynamics as the mutability is varied, for both the original model and for neutral conditions. This transition likely belongs to the directed percolation universality class. In contrast, the spatial dynamics of the model shows characteristics of an ordinary percolation phase transition. Here, we characterize the phase transitions exhibited by this model by determining critical exponents for the relaxation times, characteristic lengths, and cluster (species) mass distributions. Missouri Research Board; J.S. McDonnell Foundation
Improving the accuracy of dynamic mass calculation
Directory of Open Access Journals (Sweden)
Oleksandr F. Dashchenko
2015-06-01
Full Text Available With the acceleration of goods transporting, cargo accounting plays an important role in today's global and complex environment. Weight is the most reliable indicator of the materials control. Unlike many other variables that can be measured indirectly, the weight can be measured directly and accurately. Using strain-gauge transducers, weight value can be obtained within a few milliseconds; such values correspond to the momentary load, which acts on the sensor. Determination of the weight of moving transport is only possible by appropriate processing of the sensor signal. The aim of the research is to develop a methodology for weighing freight rolling stock, which increases the accuracy of the measurement of dynamic mass, in particular wagon that moves. Apart from time-series methods, preliminary filtration for improving the accuracy of calculation is used. The results of the simulation are presented.
Ma, Zhanshan (Sam)
In evolutionary computing (EC), population size is one of the critical parameters that a researcher has to deal with. Hence, it was no surprise that the pioneers of EC, such as De Jong (1975) and Holland (1975), had already studied the population sizing from the very beginning of EC. What is perhaps surprising is that more than three decades later, we still largely depend on the experience or ad-hoc trial-and-error approach to set the population size. For example, in a recent monograph, Eiben and Smith (2003) indicated: "In almost all EC applications, the population size is constant and does not change during the evolutionary search." Despite enormous research on this issue in recent years, we still lack a well accepted theory for population sizing. In this paper, I propose to develop a population dynamics theory forEC with the inspiration from the population dynamics theory of biological populations in nature. Essentially, the EC population is considered as a dynamic system over time (generations) and space (search space or fitness landscape), similar to the spatial and temporal dynamics of biological populations in nature. With this conceptual mapping, I propose to 'transplant' the biological population dynamics theory to EC via three steps: (i) experimentally test the feasibility—whether or not emulating natural population dynamics improves the EC performance; (ii) comparatively study the underlying mechanisms—why there are improvements, primarily via statistical modeling analysis; (iii) conduct theoretical analysis with theoretical models such as percolation theory and extended evolutionary game theory that are generally applicable to both EC and natural populations. This article is a summary of a series of studies we have performed to achieve the general goal [27][30]-[32]. In the following, I start with an extremely brief introduction on the theory and models of natural population dynamics (Sections 1 & 2). In Sections 4 to 6, I briefly discuss three
Behavioral variability in an evolutionary theory of behavior dynamics.
Popa, Andrei; McDowell, J J
2016-03-01
McDowell's evolutionary theory of behavior dynamics (McDowell, 2004) instantiates populations of behaviors (abstractly represented by integers) that evolve under the selection pressure of the environment in the form of positive reinforcement. Each generation gives rise to the next via low-level Darwinian processes of selection, recombination, and mutation. The emergent patterns can be analyzed and compared to those produced by biological organisms. The purpose of this project was to explore the effects of high mutation rates on behavioral variability in environments that arranged different reinforcer rates and magnitudes. Behavioral variability increased with the rate of mutation. High reinforcer rates and magnitudes reduced these effects; low reinforcer rates and magnitudes augmented them. These results are in agreement with live-organism research on behavioral variability. Various combinations of mutation rates, reinforcer rates, and reinforcer magnitudes produced similar high-level outcomes (equifinality). These findings suggest that the independent variables that describe an experimental condition interact; that is, they do not influence behavior independently. These conclusions have implications for the interpretation of high levels of variability, mathematical undermatching, and the matching theory. The last part of the discussion centers on a potential biological counterpart for the rate of mutation, namely spontaneous fluctuations in the brain's default mode network.
Computational complexity of ecological and evolutionary spatial dynamics.
Ibsen-Jensen, Rasmus; Chatterjee, Krishnendu; Nowak, Martin A
2015-12-22
There are deep, yet largely unexplored, connections between computer science and biology. Both disciplines examine how information proliferates in time and space. Central results in computer science describe the complexity of algorithms that solve certain classes of problems. An algorithm is deemed efficient if it can solve a problem in polynomial time, which means the running time of the algorithm is a polynomial function of the length of the input. There are classes of harder problems for which the fastest possible algorithm requires exponential time. Another criterion is the space requirement of the algorithm. There is a crucial distinction between algorithms that can find a solution, verify a solution, or list several distinct solutions in given time and space. The complexity hierarchy that is generated in this way is the foundation of theoretical computer science. Precise complexity results can be notoriously difficult. The famous question whether polynomial time equals nondeterministic polynomial time (i.e., P = NP) is one of the hardest open problems in computer science and all of mathematics. Here, we consider simple processes of ecological and evolutionary spatial dynamics. The basic question is: What is the probability that a new invader (or a new mutant) will take over a resident population? We derive precise complexity results for a variety of scenarios. We therefore show that some fundamental questions in this area cannot be answered by simple equations (assuming that P is not equal to NP).
Evolutionary game dynamics of controlled and automatic decision-making
Toupo, Danielle F. P.; Strogatz, Steven H.; Cohen, Jonathan D.; Rand, David G.
2015-07-01
We integrate dual-process theories of human cognition with evolutionary game theory to study the evolution of automatic and controlled decision-making processes. We introduce a model in which agents who make decisions using either automatic or controlled processing compete with each other for survival. Agents using automatic processing act quickly and so are more likely to acquire resources, but agents using controlled processing are better planners and so make more effective use of the resources they have. Using the replicator equation, we characterize the conditions under which automatic or controlled agents dominate, when coexistence is possible and when bistability occurs. We then extend the replicator equation to consider feedback between the state of the population and the environment. Under conditions in which having a greater proportion of controlled agents either enriches the environment or enhances the competitive advantage of automatic agents, we find that limit cycles can occur, leading to persistent oscillations in the population dynamics. Critically, however, these limit cycles only emerge when feedback occurs on a sufficiently long time scale. Our results shed light on the connection between evolution and human cognition and suggest necessary conditions for the rise and fall of rationality.
Modeling evolutionary dynamics of epigenetic mutations in hierarchically organized tumors.
Directory of Open Access Journals (Sweden)
Andrea Sottoriva
2011-05-01
Full Text Available The cancer stem cell (CSC concept is a highly debated topic in cancer research. While experimental evidence in favor of the cancer stem cell theory is apparently abundant, the results are often criticized as being difficult to interpret. An important reason for this is that most experimental data that support this model rely on transplantation studies. In this study we use a novel cellular Potts model to elucidate the dynamics of established malignancies that are driven by a small subset of CSCs. Our results demonstrate that epigenetic mutations that occur during mitosis display highly altered dynamics in CSC-driven malignancies compared to a classical, non-hierarchical model of growth. In particular, the heterogeneity observed in CSC-driven tumors is considerably higher. We speculate that this feature could be used in combination with epigenetic (methylation sequencing studies of human malignancies to prove or refute the CSC hypothesis in established tumors without the need for transplantation. Moreover our tumor growth simulations indicate that CSC-driven tumors display evolutionary features that can be considered beneficial during tumor progression. Besides an increased heterogeneity they also exhibit properties that allow the escape of clones from local fitness peaks. This leads to more aggressive phenotypes in the long run and makes the neoplasm more adaptable to stringent selective forces such as cancer treatment. Indeed when therapy is applied the clone landscape of the regrown tumor is more aggressive with respect to the primary tumor, whereas the classical model demonstrated similar patterns before and after therapy. Understanding these often counter-intuitive fundamental properties of (non-hierarchically organized malignancies is a crucial step in validating the CSC concept as well as providing insight into the therapeutical consequences of this model.
Nash equilibrium and evolutionary dynamics in semifinalists' dilemma
Baek, Seung Ki; Son, Seung-Woo; Jeong, Hyeong-Chai
2015-04-01
We consider a tournament among four equally strong semifinalists. The players have to decide how much stamina to use in the semifinals, provided that the rest is available in the final and the third-place playoff. We investigate optimal strategies for allocating stamina to the successive matches when players' prizes (payoffs) are given according to the tournament results. From the basic assumption that the probability to win a match follows a nondecreasing function of stamina difference, we present symmetric Nash equilibria for general payoff structures. We find three different phases of the Nash equilibria in the payoff space. First, when the champion wins a much bigger payoff than the others, any pure strategy can constitute a Nash equilibrium as long as all four players adopt it in common. Second, when the first two places are much more valuable than the other two, the only Nash equilibrium is such that everyone uses a pure strategy investing all stamina in the semifinal. Third, when the payoff for last place is much smaller than the others, a Nash equilibrium is formed when every player adopts a mixed strategy of using all or none of its stamina in the semifinals. In a limiting case that only last place pays the penalty, this mixed-strategy profile can be proved to be a unique symmetric Nash equilibrium, at least when the winning probability follows a Heaviside step function. Moreover, by using this Heaviside step function, we study the tournament by using evolutionary replicator dynamics to obtain analytic solutions, which reproduces the corresponding Nash equilibria on the population level and gives information on dynamic aspects.
Niestemski, Liang; Park, Jeong-Man; Deem, Michael
2015-03-01
Although the modularity of a biological system is demonstrated and recognized, the evolution of the modularity is not well understood. We here present a quasispecies theory for the evolutionary dynamics of modularity. Complemented with numerical models, this analytical theory shows the calculation of the steady-state fitness in a randomly changing environment, the relationship between rate of environmental changes and rate of growth of modularity, as well as a principle of least action for the evolved modularity at steady state.
The Impact of Mutation Rate on the Computation Time of Evolutionary Dynamic Optimization
Chen, Tianshi; Tang, Ke; Chen, Guoliang; Yao, Xin
2011-01-01
Mutation has traditionally been regarded as an important operator in evolutionary algorithms. In particular, there have been many experimental studies which showed the effectiveness of adapting mutation rates for various static optimization problems. Given the perceived effectiveness of adaptive and self-adaptive mutation for static optimization problems, there have been speculations that adaptive and self-adaptive mutation can benefit dynamic optimization problems even more since adaptation and self-adaptation are capable of following a dynamic environment. However, few theoretical results are available in analyzing rigorously evolutionary algorithms for dynamic optimization problems. It is unclear when adaptive and self-adaptive mutation rates are likely to be useful for evolutionary algorithms in solving dynamic optimization problems. This paper provides the first rigorous analysis of adaptive mutation and its impact on the computation times of evolutionary algorithms in solving certain dynamic optimizatio...
Eco-evolutionary dynamics of agricultural networks : implications for sustainable management
Loeuille, N.; Barot, Sébastien; Georgelin, E.; Kylafis, G.; Lavigne, C.
2013-01-01
Community and ecosystem ecology are paying increasing attention to evolutionary dynamics, offering a means of attaining a more comprehensive understanding of ecological networks and more efficient and sustainable agroecosystems. Here, we review how such approaches can be applied, and we provide theoretical models to illustrate how eco-evolutionary dynamics can profoundly change our understanding of agricultural issues. We show that community evolution models can be used in seve...
Engineering microbial systems to explore ecological and evolutionary dynamics.
Tanouchi, Yu; Smith, Robert P; You, Lingchong
2012-10-01
A major goal of biological research is to provide a mechanistic understanding of diverse biological processes. To this end, synthetic biology offers a powerful approach, whereby biological questions can be addressed in a well-defined framework. By constructing simple gene circuits, such studies have generated new insights into the design principles of gene regulatory networks. Recently, this strategy has been applied to analyze ecological and evolutionary questions, where population-level interactions are critical. Here, we highlight recent development of such systems and discuss how they were used to address problems in ecology and evolutionary biology. As illustrated by these examples, synthetic ecosystems provide a unique platform to study ecological and evolutionary phenomena that are challenging to study in their natural contexts.
Evolutionary dynamics of foot-and-mouth disease virus O/ME-SA/Ind2001 lineage.
Subramaniam, Saravanan; Mohapatra, Jajati K; Sharma, Gaurav K; Biswal, Jitendra K; Ranjan, Rajeev; Rout, Manoranjan; Das, Biswajit; Dash, Bana B; Sanyal, Aniket; Pattnaik, Bramhadev
2015-08-05
Foot-and-mouth disease (FMD) virus serotype O Ind2001 lineage within the Middle East-South Asia topotype is the major cause of recent FMD incidences in India. A sub-lineage of Ind2001 caused severe outbreaks in the southern region of the country during 2013 and also reported for the first time from Libya. In this study, we conducted a detailed evolutionary analysis of Ind2001 lineage. Phylogenetic analysis of Ind2001 lineage based on maximum likelihood method revealed two major splits and three sub-lineages. The mean nucleotide substitution rate for this lineage was calculated to be 6.338×10(-3)substitutions/site/year (s/s/y), which is similar to those of PanAsian sub-lineages. Evolutionary time scale analysis indicated that the Ind2001 lineage might have originated in 1989. The sub-lineage Ind2001d that caused 2013 outbreaks seems to be relatively more divergent genetically from other Ind2001 sub-lineages. Seven codons in the VP1 region of Ind2001 were found to be under positive selection. Four out of 24 recent Ind2001 strains tested in 2D-MNT had antigenic relationship value of <0.3 with the serotype O vaccine strain indicating intra-epidemic antigenic diversity. Amino acid substitutions found in these minor variants with reference to antigenic diversity have been discussed. The dominance of antigenically homologous strains indicates absence of vaccine immunity in the majority of the affected hosts. Taken together, the evolution of Ind2001 lineage deviates from the strict molecular clock and a typical lineage evolutionary dynamics characterized by periodic emergence and re-emergence of Ind2001 and PanAsia lineage have been observed in respect of serotype O.
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C Brandon Ogbunugafor
2016-01-01
Full Text Available The adaptive landscape analogy has found practical use in recent years, as many have explored how their understanding can inform therapeutic strategies that subvert the evolution of drug resistance. A major barrier to applications of these concepts is a lack of detail concerning how the environment affects adaptive landscape topography, and consequently, the outcome of drug treatment. Here we combine empirical data, evolutionary theory, and computer simulations towards dissecting adaptive landscape by environment interactions for the evolution of drug resistance in two dimensions-drug concentration and drug type. We do so by studying the resistance mediated by Plasmodium falciparum dihydrofolate reductase (DHFR to two related inhibitors-pyrimethamine and cycloguanil-across a breadth of drug concentrations. We first examine whether the adaptive landscapes for the two drugs are consistent with common definitions of cross-resistance. We then reconstruct all accessible pathways across the landscape, observing how their structure changes with drug environment. We offer a mechanism for non-linearity in the topography of accessible pathways by calculating of the interaction between mutation effects and drug environment, which reveals rampant patterns of epistasis. We then simulate evolution in several different drug environments to observe how these individual mutation effects (and patterns of epistasis influence paths taken at evolutionary "forks in the road" that dictate adaptive dynamics in silico. In doing so, we reveal how classic metrics like the IC50 and minimal inhibitory concentration (MIC are dubious proxies for understanding how evolution will occur across drug environments. We also consider how the findings reveal ambiguities in the cross-resistance concept, as subtle differences in adaptive landscape topography between otherwise equivalent drugs can drive drastically different evolutionary outcomes. Summarizing, we discuss the results with
Ogbunugafor, C Brandon; Wylie, C Scott; Diakite, Ibrahim; Weinreich, Daniel M; Hartl, Daniel L
2016-01-01
The adaptive landscape analogy has found practical use in recent years, as many have explored how their understanding can inform therapeutic strategies that subvert the evolution of drug resistance. A major barrier to applications of these concepts is a lack of detail concerning how the environment affects adaptive landscape topography, and consequently, the outcome of drug treatment. Here we combine empirical data, evolutionary theory, and computer simulations towards dissecting adaptive landscape by environment interactions for the evolution of drug resistance in two dimensions-drug concentration and drug type. We do so by studying the resistance mediated by Plasmodium falciparum dihydrofolate reductase (DHFR) to two related inhibitors-pyrimethamine and cycloguanil-across a breadth of drug concentrations. We first examine whether the adaptive landscapes for the two drugs are consistent with common definitions of cross-resistance. We then reconstruct all accessible pathways across the landscape, observing how their structure changes with drug environment. We offer a mechanism for non-linearity in the topography of accessible pathways by calculating of the interaction between mutation effects and drug environment, which reveals rampant patterns of epistasis. We then simulate evolution in several different drug environments to observe how these individual mutation effects (and patterns of epistasis) influence paths taken at evolutionary "forks in the road" that dictate adaptive dynamics in silico. In doing so, we reveal how classic metrics like the IC50 and minimal inhibitory concentration (MIC) are dubious proxies for understanding how evolution will occur across drug environments. We also consider how the findings reveal ambiguities in the cross-resistance concept, as subtle differences in adaptive landscape topography between otherwise equivalent drugs can drive drastically different evolutionary outcomes. Summarizing, we discuss the results with regards to their
Ogbunugafor, C. Brandon; Wylie, C. Scott; Diakite, Ibrahim; Weinreich, Daniel M.; Hartl, Daniel L.
2016-01-01
The adaptive landscape analogy has found practical use in recent years, as many have explored how their understanding can inform therapeutic strategies that subvert the evolution of drug resistance. A major barrier to applications of these concepts is a lack of detail concerning how the environment affects adaptive landscape topography, and consequently, the outcome of drug treatment. Here we combine empirical data, evolutionary theory, and computer simulations towards dissecting adaptive landscape by environment interactions for the evolution of drug resistance in two dimensions—drug concentration and drug type. We do so by studying the resistance mediated by Plasmodium falciparum dihydrofolate reductase (DHFR) to two related inhibitors—pyrimethamine and cycloguanil—across a breadth of drug concentrations. We first examine whether the adaptive landscapes for the two drugs are consistent with common definitions of cross-resistance. We then reconstruct all accessible pathways across the landscape, observing how their structure changes with drug environment. We offer a mechanism for non-linearity in the topography of accessible pathways by calculating of the interaction between mutation effects and drug environment, which reveals rampant patterns of epistasis. We then simulate evolution in several different drug environments to observe how these individual mutation effects (and patterns of epistasis) influence paths taken at evolutionary “forks in the road” that dictate adaptive dynamics in silico. In doing so, we reveal how classic metrics like the IC50 and minimal inhibitory concentration (MIC) are dubious proxies for understanding how evolution will occur across drug environments. We also consider how the findings reveal ambiguities in the cross-resistance concept, as subtle differences in adaptive landscape topography between otherwise equivalent drugs can drive drastically different evolutionary outcomes. Summarizing, we discuss the results with
Eco-evolutionary dynamics in a coevolving host-virus system.
Frickel, Jens; Sieber, Michael; Becks, Lutz
2016-04-01
Eco-evolutionary dynamics have been shown to be important for understanding population and community stability and their adaptive potential. However, coevolution in the framework of eco-evolutionary theory has not been addressed directly. Combining experiments with an algal host and its viral parasite, and mathematical model analyses we show eco-evolutionary dynamics in antagonistic coevolving populations. The interaction between antagonists initially resulted in arms race dynamics (ARD) with selective sweeps, causing oscillating host-virus population dynamics. However, ARD ended and populations stabilised after the evolution of a general resistant host, whereas a trade-off between host resistance and growth then maintained host diversity over time (trade-off driven dynamics). Most importantly, our study shows that the interaction between ecology and evolution had important consequences for the predictability of the mode and tempo of adaptive change and for the stability and adaptive potential of populations.
EVOLUTIONARY DYNAMIC MODEL OF POPULATION WITH NICHE CONSTRUCTION AND ITS APPLICATION RESEARCH
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
Based on the theories and approaches in biomechanics, the mechanism and pattern of niche construction were discussed systematically. Through establishing the spatial pattern of niche and its measuring-fitness formula, and the dynamic system models of single- and two-population with niche construction, including corresponding theoretical analysis and numerical simulation on their evolutionary dynamics of population and the mechanism of competitive coexistence, the co-evolutionary relationship between organisms and their environments was revealed. The results indicate that population dynamics is governed by positive feedback between primary ecological factors and resource content.Niche construction generates an evolutionary effect in system by influencing the fitness of population. A threshold effect exists in single population dynamic system. In dynamic system of two competitive populations, niche construction can lead to alternative competitive consequences, which may be a potential mechanism to explain the competitive coexistence of species.
Marsh, Joseph A; Teichmann, Sarah A
2014-02-01
Protein structure is dynamic: the intrinsic flexibility of polypeptides facilitates a range of conformational fluctuations, and individual protein chains can assemble into complexes. Proteins are also dynamic in evolution: significant variations in secondary, tertiary and quaternary structure can be observed among divergent members of a protein family. Recent work has highlighted intriguing similarities between these structural and evolutionary dynamics occurring at various levels. Here we review evidence showing how evolutionary changes in protein sequence and structure are often closely related to local protein flexibility and disorder, large-scale motions and quaternary structure assembly. We suggest that these correspondences can be largely explained by neutral evolution, while deviations between structural and evolutionary dynamics can provide valuable functional insights. Finally, we address future prospects for the field and practical applications that arise from a deeper understanding of the intimate relationship between protein structure, dynamics, function and evolution.
Design games: A conceptual framework for dynamic evolutionary design
Sönmez, N.O.; Erdem, A.
2014-01-01
Most evolutionary computation (EC) applications in design fields either assume simplified, static, performance-oriented procedures for design or focus on well-defined sub-problems, to be able to impose problem-solving and optimization schemes on design tasks, which render known EC techniques directl
Iyer, Swami; Killingback, Timothy
2014-10-01
The traveler's dilemma game and the minimum-effort coordination game are social dilemmas that have received significant attention resulting from the fact that the predictions of classical game theory are inconsistent with the results found when the games are studied experimentally. Moreover, both the traveler's dilemma and the minimum-effort coordination games have potentially important applications in evolutionary biology. Interestingly, standard deterministic evolutionary game theory, as represented by the replicator dynamics in a well-mixed population, is also inadequate to account for the behavior observed in these games. Here we study the evolutionary dynamics of both these games in populations with interaction patterns described by a variety of complex network topologies. We investigate the evolutionary dynamics of these games through agent-based simulations on both model and empirical networks. In particular, we study the effects of network clustering and assortativity on the evolutionary dynamics of both games. In general, we show that the evolutionary behavior of the traveler's dilemma and minimum-effort coordination games on complex networks is in good agreement with that observed experimentally. Thus, formulating the traveler's dilemma and the minimum-effort coordination games on complex networks neatly resolves the paradoxical aspects of these games.
Directory of Open Access Journals (Sweden)
Shahamatnia Ehsan
2016-01-01
Full Text Available Developing specialized software tools is essential to support studies of solar activity evolution. With new space missions such as Solar Dynamics Observatory (SDO, solar images are being produced in unprecedented volumes. To capitalize on that huge data availability, the scientific community needs a new generation of software tools for automatic and efficient data processing. In this paper a prototype of a modular framework for solar feature detection, characterization, and tracking is presented. To develop an efficient system capable of automatic solar feature tracking and measuring, a hybrid approach combining specialized image processing, evolutionary optimization, and soft computing algorithms is being followed. The specialized hybrid algorithm for tracking solar features allows automatic feature tracking while gathering characterization details about the tracked features. The hybrid algorithm takes advantages of the snake model, a specialized image processing algorithm widely used in applications such as boundary delineation, image segmentation, and object tracking. Further, it exploits the flexibility and efficiency of Particle Swarm Optimization (PSO, a stochastic population based optimization algorithm. PSO has been used successfully in a wide range of applications including combinatorial optimization, control, clustering, robotics, scheduling, and image processing and video analysis applications. The proposed tool, denoted PSO-Snake model, was already successfully tested in other works for tracking sunspots and coronal bright points. In this work, we discuss the application of the PSO-Snake algorithm for calculating the sidereal rotational angular velocity of the solar corona. To validate the results we compare them with published manual results performed by an expert.
Stochastic evolutionary dynamics of minimum-effort coordination games
Li, Kun; Wang, Long
2016-01-01
The minimum-effort coordination game, having potentially important implications in both evolutionary biology and sociology, draws recently more attention for the fact that human behavior in this social dilemma is often inconsistent with the predictions of classic game theory. In the framework of classic game theory, any common effort level is a strict and trembling hand perfect Nash equilibrium, so that no desideratum is provided for selecting among them. Behavior experiments, however, show that the effort levels employed by subjects are inversely related to the effort costs. Here, we combine coalescence theory and evolutionary game theory to investigate this game in finite populations. Both analytic results and individual-based simulations show that effort costs play a key role in the evolution of contribution levels, which is in good agreement with those observed experimentally. Besides well-mixed populations, set structured populations, where the population structure itself is a consequence of the evolutio...
The stability concept of evolutionary game theory a dynamic approach
1992-01-01
These Notes grew from my research in evolutionary biology, specifically on the theory of evolutionarily stable strategies (ESS theory), over the past ten years. Personally, evolutionary game theory has given me the opportunity to transfer my enthusiasm for abstract mathematics to more practical pursuits. I was fortunate to have entered this field in its infancy when many biologists recognized its potential but were not prepared to grant it general acceptance. This is no longer the case. ESS theory is now a rapidly expanding (in both applied and theoretical directions) force that no evolutionary biologist can afford to ignore. Perhaps, to continue the life-cycle metaphor, ESS theory is now in its late adolescence and displays much of the optimism and exuberance of this exciting age. There are dangers in writing a text about a theory at this stage of development. A comprehensive treatment would involve too many loose ends for the reader to appreciate the central message. On the other hand, the current central m...
Evolutionary game dynamics in populations with heterogenous structures.
Directory of Open Access Journals (Sweden)
Wes Maciejewski
2014-04-01
Full Text Available Evolutionary graph theory is a well established framework for modelling the evolution of social behaviours in structured populations. An emerging consensus in this field is that graphs that exhibit heterogeneity in the number of connections between individuals are more conducive to the spread of cooperative behaviours. In this article we show that such a conclusion largely depends on the individual-level interactions that take place. In particular, averaging payoffs garnered through game interactions rather than accumulating the payoffs can altogether remove the cooperative advantage of heterogeneous graphs while such a difference does not affect the outcome on homogeneous structures. In addition, the rate at which game interactions occur can alter the evolutionary outcome. Less interactions allow heterogeneous graphs to support more cooperation than homogeneous graphs, while higher rates of interactions make homogeneous and heterogeneous graphs virtually indistinguishable in their ability to support cooperation. Most importantly, we show that common measures of evolutionary advantage used in homogeneous populations, such as a comparison of the fixation probability of a rare mutant to that of the resident type, are no longer valid in heterogeneous populations. Heterogeneity causes a bias in where mutations occur in the population which affects the mutant's fixation probability. We derive the appropriate measures for heterogeneous populations that account for this bias.
Evolutionary game dynamics in populations with heterogenous structures.
Maciejewski, Wes; Fu, Feng; Hauert, Christoph
2014-04-01
Evolutionary graph theory is a well established framework for modelling the evolution of social behaviours in structured populations. An emerging consensus in this field is that graphs that exhibit heterogeneity in the number of connections between individuals are more conducive to the spread of cooperative behaviours. In this article we show that such a conclusion largely depends on the individual-level interactions that take place. In particular, averaging payoffs garnered through game interactions rather than accumulating the payoffs can altogether remove the cooperative advantage of heterogeneous graphs while such a difference does not affect the outcome on homogeneous structures. In addition, the rate at which game interactions occur can alter the evolutionary outcome. Less interactions allow heterogeneous graphs to support more cooperation than homogeneous graphs, while higher rates of interactions make homogeneous and heterogeneous graphs virtually indistinguishable in their ability to support cooperation. Most importantly, we show that common measures of evolutionary advantage used in homogeneous populations, such as a comparison of the fixation probability of a rare mutant to that of the resident type, are no longer valid in heterogeneous populations. Heterogeneity causes a bias in where mutations occur in the population which affects the mutant's fixation probability. We derive the appropriate measures for heterogeneous populations that account for this bias.
Dynamics Calculation of CH-DTL
Institute of Scientific and Technical Information of China (English)
无
2011-01-01
CH-DTL is a new development of accelerator structure, which has high shunt impedance and simple structure. The beam dynamics of CH-DTL is based on KONUS method, whose characteristic is that the longitudinal focus is small or none,
Stochastic evolutionary dynamics in minimum-effort coordination games
Li, Kun; Cong, Rui; Wang, Long
2016-08-01
The minimum-effort coordination game draws recently more attention for the fact that human behavior in this social dilemma is often inconsistent with the predictions of classical game theory. Here, we combine evolutionary game theory and coalescence theory to investigate this game in finite populations. Both analytic results and individual-based simulations show that effort costs play a key role in the evolution of contribution levels, which is in good agreement with those observed experimentally. Besides well-mixed populations, set structured populations have also been taken into consideration. Therein we find that large number of sets and moderate migration rate greatly promote effort levels, especially for high effort costs.
Evolutionary Dynamics of Rhodopsin Type 2 Opsins in Vertebrates
Yokoyama, Shozo; Tada, Takashi
2010-01-01
Among the five groups of visual pigments in vertebrates, the rhodopsin type 2 (RH2) group shows the largest number of gene duplication events. We have isolated three intact and one nonfunctional RH2 opsin genes each from Northern lampfish (Stenobrachius leucopsarus) and scabbardfish (Lepidopus fitchi). Using the deduced amino acid sequences of these and other representative RH2 opsin genes in vertebrates, we have estimated the divergence times and evolutionary rates of amino acid substitution at various stages of RH2 opsin evolution. The results show that the duplications of the lampfish and scabbardfish RH2 opsins have occurred ∼60 and ∼30 million years ago (Ma), respectively. The evolutionary rates of RH2 opsins in the early vertebrate ancestors were ∼0.25 × 10−9/site/year, which increased to ∼1 × 10−9 to 3 × 10−9/site/year in euteleost lineages and to ∼0.3 × 10−9 to 0.5 × 10−9/site/year in coelacanth and tetrapods. PMID:19759234
McDowell, J J; Calvin, Olivia L; Hackett, Ryan; Klapes, Bryan
2017-03-31
Two competing predictions of matching theory and an evolutionary theory of behavior dynamics, and one additional prediction of the evolutionary theory, were tested in a critical experiment in which human participants worked on concurrent schedules for money (Dallery, Soto, and McDowell, 2005). The three predictions concerned the descriptive adequacy of matching theory equations, and of equations describing emergent equilibria of the evolutionary theory. Tests of the predictions falsified matching theory and supported the evolutionary theory.
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Alvaro Sanchez
Full Text Available The evolutionary spread of cheater strategies can destabilize populations engaging in social cooperative behaviors, thus demonstrating that evolutionary changes can have profound implications for population dynamics. At the same time, the relative fitness of cooperative traits often depends upon population density, thus leading to the potential for bi-directional coupling between population density and the evolution of a cooperative trait. Despite the potential importance of these eco-evolutionary feedback loops in social species, they have not yet been demonstrated experimentally and their ecological implications are poorly understood. Here, we demonstrate the presence of a strong feedback loop between population dynamics and the evolutionary dynamics of a social microbial gene, SUC2, in laboratory yeast populations whose cooperative growth is mediated by the SUC2 gene. We directly visualize eco-evolutionary trajectories of hundreds of populations over 50-100 generations, allowing us to characterize the phase space describing the interplay of evolution and ecology in this system. Small populations collapse despite continual evolution towards increased cooperative allele frequencies; large populations with a sufficient number of cooperators "spiral" to a stable state of coexistence between cooperator and cheater strategies. The presence of cheaters does not significantly affect the equilibrium population density, but it does reduce the resilience of the population as well as its ability to adapt to a rapidly deteriorating environment. Our results demonstrate the potential ecological importance of coupling between evolutionary dynamics and the population dynamics of cooperatively growing organisms, particularly in microbes. Our study suggests that this interaction may need to be considered in order to explain intraspecific variability in cooperative behaviors, and also that this feedback between evolution and ecology can critically affect the
Sanchez, Alvaro; Gore, Jeff
2013-01-01
The evolutionary spread of cheater strategies can destabilize populations engaging in social cooperative behaviors, thus demonstrating that evolutionary changes can have profound implications for population dynamics. At the same time, the relative fitness of cooperative traits often depends upon population density, thus leading to the potential for bi-directional coupling between population density and the evolution of a cooperative trait. Despite the potential importance of these eco-evolutionary feedback loops in social species, they have not yet been demonstrated experimentally and their ecological implications are poorly understood. Here, we demonstrate the presence of a strong feedback loop between population dynamics and the evolutionary dynamics of a social microbial gene, SUC2, in laboratory yeast populations whose cooperative growth is mediated by the SUC2 gene. We directly visualize eco-evolutionary trajectories of hundreds of populations over 50-100 generations, allowing us to characterize the phase space describing the interplay of evolution and ecology in this system. Small populations collapse despite continual evolution towards increased cooperative allele frequencies; large populations with a sufficient number of cooperators "spiral" to a stable state of coexistence between cooperator and cheater strategies. The presence of cheaters does not significantly affect the equilibrium population density, but it does reduce the resilience of the population as well as its ability to adapt to a rapidly deteriorating environment. Our results demonstrate the potential ecological importance of coupling between evolutionary dynamics and the population dynamics of cooperatively growing organisms, particularly in microbes. Our study suggests that this interaction may need to be considered in order to explain intraspecific variability in cooperative behaviors, and also that this feedback between evolution and ecology can critically affect the demographic fate of
Wang, Jun; Tao, Feng; Marowsky, Nicholas C.; Fan, Chuanzhu
2016-01-01
Gene duplication is a primary means to generate genomic novelties, playing an essential role in speciation and adaptation. Particularly in plants, a high abundance of duplicate genes has been maintained for significantly long periods of evolutionary time. To address the manner in which young duplicate genes were derived primarily from small-scale gene duplication and preserved in plant genomes and to determine the underlying driving mechanisms, we generated transcriptomes to produce the expression profiles of five tissues in Arabidopsis thaliana and the closely related species Arabidopsis lyrata and Capsella rubella. Based on the quantitative analysis metrics, we investigated the evolutionary processes of young duplicate genes in Arabidopsis. We determined that conservation, neofunctionalization, and specialization are three main evolutionary processes for Arabidopsis young duplicate genes. We explicitly demonstrated the dynamic functionalization of duplicate genes along the evolutionary time scale. Upon origination, duplicates tend to maintain their ancestral functions; but as they survive longer, they might be likely to develop distinct and novel functions. The temporal evolutionary processes and functionalization of plant duplicate genes are associated with their ancestral functions, dynamic DNA methylation levels, and histone modification abundances. Furthermore, duplicate genes tend to be initially expressed in pollen and then to gain more interaction partners over time. Altogether, our study provides novel insights into the dynamic retention processes of young duplicate genes in plant genomes. PMID:27485883
Abrupt community transitions and cyclic evolutionary dynamics in complex food webs☆
Takahashi, Daisuke; Brännström, Åke; Mazzucco, Rupert; Yamauchi, Atsushi; Dieckmann, Ulf
2013-01-01
Understanding the emergence and maintenance of biodiversity ranks among the most fundamental challenges in evolutionary ecology. While processes of community assembly have frequently been analyzed from an ecological perspective, their evolutionary dimensions have so far received less attention. To elucidate the eco-evolutionary processes underlying the long-term build-up and potential collapse of community diversity, here we develop and examine an individual-based model describing coevolutionary dynamics driven by trophic interactions and interference competition, of a pair of quantitative traits determining predator and prey niches. Our results demonstrate the (1) emergence of communities with multiple trophic levels, shown here for the first time for stochastic models with linear functional responses, and (2) intermittent and cyclic evolutionary transitions between two alternative community states. In particular, our results indicate that the interplay of ecological and evolutionary dynamics often results in extinction cascades that remove the entire trophic level of consumers from a community. Finally, we show the (3) robustness of our results under variations of model assumptions, underscoring that processes of consumer collapse and subsequent rebound could be important elements of understanding biodiversity dynamics in natural communities. PMID:23948552
Fixation, transient landscape, and diffusion dilemma in stochastic evolutionary game dynamics.
Zhou, Da; Qian, Hong
2011-09-01
Agent-based stochastic models for finite populations have recently received much attention in the game theory of evolutionary dynamics. Both the ultimate fixation and the pre-fixation transient behavior are important to a full understanding of the dynamics. In this paper, we study the transient dynamics of the well-mixed Moran process through constructing a landscape function. It is shown that the landscape playing a central theoretical "device" that integrates several lines of inquiries: the stable behavior of the replicator dynamics, the long-time fixation, and continuous diffusion approximation associated with asymptotically large population. Several issues relating to the transient dynamics are discussed: (i) multiple time scales phenomenon associated with intra- and inter-attractoral dynamics; (ii) discontinuous transition in stochastically stationary process akin to Maxwell construction in equilibrium statistical physics; and (iii) the dilemma diffusion approximation facing as a continuous approximation of the discrete evolutionary dynamics. It is found that rare events with exponentially small probabilities, corresponding to the uphill movements and barrier crossing in the landscape with multiple wells that are made possible by strong nonlinear dynamics, plays an important role in understanding the origin of the complexity in evolutionary, nonlinear biological systems.
Numerical Calculation of Artillery-Fuze System Dynamic Characteristics
Institute of Scientific and Technical Information of China (English)
WANG Ya-bin; LIU Ming-jie; TAN Hui-min
2007-01-01
A numerical calculation method based on the finite element analysis of dynamic characteristics of artillery-fuze system is discussed in detail. Pretension element is used to mesh the couple structure between artillery and fuze to analyze the change of dynamic characteristics of artillery-fuze system when pre-tightening force varies between artillery and fuze. Numerical calculation of the finite element analysis and actual hammering test of a artillery-fuze system are carried out with the same input to verify the accuracy of numerical calculation. The results show that the finite element model of artillery-fuze system is credibl e and the calculation accuracy is perfect.
Wang, Baokui; Wang, Long
2014-01-01
The world in which we are living is a huge network of networks and should be described by interdependent networks. The interdependence between networks significantly affects the evolutionary dynamics of cooperation on them. Meanwhile, due to the diversity and complexity of social and biological systems, players on different networks may not interact with each other by the same way, which should be described by multiple models in evolutionary game theory, such as the Prisoner's Dilemma and Snowdrift Game. We therefore study the evolutionary dynamics of cooperation on two interdependent networks playing different games respectively. We clearly evidence that, with the increment of network interdependence, the evolution of cooperation is dramatically promoted on the network playing Prisoner's Dilemma. The cooperation level of the network playing Snowdrift Game reduces correspondingly, although it is almost invisible. In particular, there exists an optimal intermediate region of network interdependence maximizing ...
Role of finite populations in determining evolutionary dynamics
Ray, Tane S.; Payne, Karl A.; Moseley, L. Leo
2008-02-01
The connection between the finite size of an evolving population and its dynamical behavior is examined through analytical and computational studies of a simple model of evolution. The infinite population limit of the model is shown to be governed by a special case of the quasispecies equations. A flat fitness landscape yields identical results for the dynamics of infinite and finite populations. On the other hand, a monotonically increasing fitness landscape shows “epochs” in the dynamics of finite populations that become more pronounced as the rate of mutation decreases. The details of the dynamics are profoundly different for any two simulation runs in that events arising from the stochastic noise in the pseudorandom number sequence are amplified. As the population size is increased or, equivalently, the mutation rate is increased, these epochs become smaller but do not entirely disappear.
Environmental fluctuations restrict eco-evolutionary dynamics in predator-prey system.
Hiltunen, Teppo; Ayan, Gökçe B; Becks, Lutz
2015-06-01
Environmental fluctuations, species interactions and rapid evolution are all predicted to affect community structure and their temporal dynamics. Although the effects of the abiotic environment and prey evolution on ecological community dynamics have been studied separately, these factors can also have interactive effects. Here we used bacteria-ciliate microcosm experiments to test for eco-evolutionary dynamics in fluctuating environments. Specifically, we followed population dynamics and a prey defence trait over time when populations were exposed to regular changes of bottom-up or top-down stressors, or combinations of these. We found that the rate of evolution of a defence trait was significantly lower in fluctuating compared with stable environments, and that the defence trait evolved to lower levels when two environmental stressors changed recurrently. The latter suggests that top-down and bottom-up changes can have additive effects constraining evolutionary response within populations. The differences in evolutionary trajectories are explained by fluctuations in population sizes of the prey and the predator, which continuously alter the supply of mutations in the prey and strength of selection through predation. Thus, it may be necessary to adopt an eco-evolutionary perspective on studies concerning the evolution of traits mediating species interactions.
Non-Payoff Monotonic Dynamics in an Evolutionary Game of Courtship
Chacoma, Andrés; Zanette, Damián H
2015-01-01
We propose an evolutionary coordination game to formalize a simplified model of the evolution of strategies during human courtship. The dynamics, derived from the consideration of experimental observations on human social behavior driven by self-esteem, turns out to be non-payoff monotonic. This property gives rise to nontrivial evolution in the players' strategies, which we study both numerically and analytically.
System dynamics of behaviour-evolutionary mix-game models
Institute of Scientific and Technical Information of China (English)
Gou Cheng-Ling; Gao Jie-Ping; Chen Fang
2010-01-01
In real financial markets there are two kinds of traders:one is fundamentalist,and the other is a trend-follower.The mix-game model is proposed to mimic such phenomena.In a mix-game model there are two groups of agents:Group 1 plays the majority game and Group 2 plays the minority game.In this paper,we investigate such a case that some traders in real financial markets could change their investment behaviours by assigning the evolutionary abilities to agents:if the winning rates of agents are smaller than a threshold,they will join the other group;and agents will repeat such an evolution at certain time intervals.Through the simulations,we obtain the following findings:(i) the volatilities of systems increase with the increase of the number of agents in Group 1 and the times of behavioural changes of all agents;(ii) the performances of agents in both groups and the stabilities of systems become better if all agents take more time to observe their new investment behaviours;(iii) there are two-phase zones of market and non-market and two-phase zones of evolution and non-evolution;(iv) parameter configurations located within the cross areas between the zones of markets and the zones of evolution are suited for simulating the financial markets.
System dynamics of behaviour-evolutionary mix-game models
Gou, Cheng-Ling; Gao, Jie-Ping; Chen, Fang
2010-11-01
In real financial markets there are two kinds of traders: one is fundamentalist, and the other is a trend-follower. The mix-game model is proposed to mimic such phenomena. In a mix-game model there are two groups of agents: Group 1 plays the majority game and Group 2 plays the minority game. In this paper, we investigate such a case that some traders in real financial markets could change their investment behaviours by assigning the evolutionary abilities to agents: if the winning rates of agents are smaller than a threshold, they will join the other group; and agents will repeat such an evolution at certain time intervals. Through the simulations, we obtain the following findings: (i) the volatilities of systems increase with the increase of the number of agents in Group 1 and the times of behavioural changes of all agents; (ii) the performances of agents in both groups and the stabilities of systems become better if all agents take more time to observe their new investment behaviours; (iii) there are two-phase zones of market and non-market and two-phase zones of evolution and non-evolution; (iv) parameter configurations located within the cross areas between the zones of markets and the zones of evolution are suited for simulating the financial markets.
A stochastic evolutionary model for capturing human dynamics
Fenner, Trevor; Loizou, George
2015-01-01
The recent interest in human dynamics has led researchers to investigate the stochastic processes that explain human behaviour in various contexts. Here we propose a generative model to capture the dynamics of survival analysis, traditionally employed in clinical trials and reliability analysis in engineering. We derive a general solution for the model in the form of a product, and then a continuous approximation to the solution via the renewal equation describing age-structured population dynamics. This enables us to model a wide rage of survival distributions, according to the choice of the mortality distribution. We provide empirical evidence for the validity of the model from a longitudinal data set of popular search engine queries over 114 months, showing that the survival function of these queries is closely matched by the solution for our model with power-law mortality.
The Tangled Nature Model of evolutionary dynamics reconsidered
DEFF Research Database (Denmark)
Andersen, Christian Walther; Sibani, Paolo
2016-01-01
. To bring out the structural and dynamical effects of trait inheritance , we introduce and numerically analyze a family of TNM models where a positive integer $K$ parametrises correlations between the interactions of an agent and those of its mutated offspring. For $K=1$ a single point mutation randomizes....../t_{\\rm w}$, similarity to the pure aging behaviour approximately describing glassy systems of physical origin. Increasing the value of $K$ decreases the numerical value of the decay exponent of the power law, which is a clear quantitative dynamical effect of trait inheritance....
Murat Cetinbaş; Shakhnovich, Eugene I.
2013-01-01
Although molecular chaperones are essential components of protein homeostatic machinery, their mechanism of action and impact on adaptation and evolutionary dynamics remain controversial. Here we developed a physics-based ab initio multi-scale model of a living cell for population dynamics simulations to elucidate the effect of chaperones on adaptive evolution. The 6-loci genomes of model cells encode model proteins, whose folding and interactions in cellular milieu can be evaluated exactly f...
Directory of Open Access Journals (Sweden)
Pesole Graziano
2009-09-01
Full Text Available Abstract Background The conservation of sequences between related genomes has long been recognised as an indication of functional significance and recognition of sequence homology is one of the principal approaches used in the annotation of newly sequenced genomes. In the context of recent findings that the number non-coding transcripts in higher organisms is likely to be much higher than previously imagined, discrimination between conserved coding and non-coding sequences is a topic of considerable interest. Additionally, it should be considered desirable to discriminate between coding and non-coding conserved sequences without recourse to the use of sequence similarity searches of protein databases as such approaches exclude the identification of novel conserved proteins without characterized homologs and may be influenced by the presence in databases of sequences which are erroneously annotated as coding. Results Here we present a machine learning-based approach for the discrimination of conserved coding sequences. Our method calculates various statistics related to the evolutionary dynamics of two aligned sequences. These features are considered by a Support Vector Machine which designates the alignment coding or non-coding with an associated probability score. Conclusion We show that our approach is both sensitive and accurate with respect to comparable methods and illustrate several situations in which it may be applied, including the identification of conserved coding regions in genome sequences and the discrimination of coding from non-coding cDNA sequences.
Evolutionary dynamics of sporophytic self-incompatibility alleles in plants
DEFF Research Database (Denmark)
Schierup, M H; Vekemans, X; Christiansen, F B
1997-01-01
The stationary frequency distribution and allelic dynamics in finite populations are analyzed through stochastic simulations in three models of single-locus, multi-allelic sporophytic self-incompatibility. The models differ in the dominance relationships among alleles. In one model, alleles act c...
Evolutionary dynamics of insertion sequences in Helicobacter pylori.
Kalia, Awdhesh; Mukhopadhyay, Asish K; Dailide, Giedrius; Ito, Yoshiyki; Azuma, Takeshi; Wong, Benjamin C Y; Berg, Douglas E
2004-11-01
Prokaryotic insertion sequence (IS) elements behave like parasites in terms of their ability to invade and proliferate in microbial gene pools and like symbionts when they coevolve with their bacterial hosts. Here we investigated the evolutionary history of IS605 and IS607 of Helicobacter pylori, a genetically diverse gastric pathogen. These elements contain unrelated transposase genes (orfA) and also a homolog of the Salmonella virulence gene gipA (orfB). A total of 488 East Asian, Indian, Peruvian, and Spanish isolates were screened, and 18 and 14% of them harbored IS605 and IS607, respectively. IS605 nucleotide sequence analysis (n = 42) revealed geographic subdivisions similar to those of H. pylori; the geographic subdivision was blurred, however, due in part to homologous recombination, as indicated by split decomposition and homoplasy tests (homoplasy ratio, 0.56). In contrast, the IS607 populations (n = 44) showed strong geographic subdivisions with less homologous recombination (homoplasy ratio, 0.2). Diversifying selection (ratio of nonsynonymous change to synonymous change, >1) was evident in approximately 15% of the IS605 orfA codons analyzed but not in the IS607 orfA codons. Diversifying selection was also evident in approximately 2% of the IS605 orfB and approximately 10% of the IS607 orfB codons analyzed. We suggest that the evolution of these elements reflects selection for optimal transposition activity in the case of IS605 orfA and for interactions between the OrfB proteins and other cellular constituents that potentially contribute to bacterial fitness. Taken together, similarities in IS elements and H. pylori population genetic structures and evidence of adaptive evolution in IS elements suggest that there is coevolution between these elements and their bacterial hosts.
Research on Duplication Dynamics and Evolutionary Stable of Reverse Supply Chain
Huizhong, Dong; Hongli, Song
An evolutionary game model of Reverse Supply Chain(RSC) is established based on duplication dynamics function and evolutionary stable strategy. Using the model framework, this paper provides insights into a deeper understanding on how each supplier make strategic decision independently in reverse supply chain to determine their performance. The main conclusion is as follow: Under the market mechanism, not unless the extra income derived from the implementation of RSC exceeds zero point would the suppliers implement RSC strategy. When those suppliers are passive to RSC, the effective solution is that the government takes macro-control measures, for example, to force those suppliers implement RSC through punishment mechanism.
Biophysical connection between evolutionary dynamics and thermodynamics in in vitro evolution.
Aita, Takuyo; Husimi, Yuzuru
2012-02-07
We analyzed a mathematical model of in vitro evolution conducted by repetition of mutagenesis and selection processes. The selection process consists of the selective enrichment and subsequent sampling as follows: each mutant with fitness W is amplified by the Boltzmann factor exp(rW/k(B)T(the)), where the fitness W is defined as the negative Gibbs free energy (-ΔG) in a reaction of the phenotypic molecules and r is the round number of the selective enrichment; then, an arbitrary mutant is randomly chosen from the resulting mutant population and it becomes a new parent in the next generation. As a result, we found that the evolutionary dynamics is described in a mathematical framework similar to thermodynamics: the "evolution constant" k(E) and "evolutionary temperature" T(evo) play key roles similar to the Boltzmann constant k(B) and thermodynamic temperature T(the), respectively. In the stationary state of the evolutionary dynamics, the attractor of the fitness is in inverse proportion to k(E)T(evo). Furthermore, beyond the mathematical analogy, we obtained a biophysical connection between evolutionary dynamics and thermodynamics. Particularly, we found that T(evo) and T(the) are connected by k(E)T(evo)≈k(B)T(the)/2r. These results suggest that we can predict the fitness value in the stationary state by the thermodynamic temperature T(the) in the experimental setup.
Calculation of the dynamic air flow resistivity of fibre materials
DEFF Research Database (Denmark)
Tarnow, Viggo
1997-01-01
The acoustic attenuation of acoustic fiber materials is mainly determined by the dynamic resistivity to an oscillating air flow. The dynamic resistance is calculated for a model with geometry close to the geometry of real fibre material. The model constists of parallel cylinders placed randomly. ......-consistent procedure gives the same results as the more complicated procedure based on average over Voronoi cells. Graphs of the dynamic resistivity versus frequency are given for fiber densities and diameters typical for acoustic fiber materials.......The acoustic attenuation of acoustic fiber materials is mainly determined by the dynamic resistivity to an oscillating air flow. The dynamic resistance is calculated for a model with geometry close to the geometry of real fibre material. The model constists of parallel cylinders placed randomly...
Influence of Topological Features on Spatially-Structured Evolutionary Algorithms Dynamics
DeFelice, Matteo; Panzieri, Stefano
2012-01-01
In the last decades, complex networks theory significantly influenced other disciplines on the modeling of both static and dynamic aspects of systems observed in nature. This work aims to investigate the effects of networks' topological features on the dynamics of an evolutionary algorithm, considering in particular the ability to find a large number of optima on multi-modal problems. We introduce a novel spatially-structured evolutionary algorithm and we apply it on two combinatorial problems: ONEMAX and the multi-modal NMAX. Considering three different network models we investigate the relationships between their features, algorithm's convergence and its ability to find multiple optima (for the multi-modal problem). In order to perform a deeper analysis we investigate the introduction of weighted graphs with time-varying weights. The results show that networks with a large Average Path Length lead to an higher number of optima and a consequent slow exploration dynamics (i.e. low First Hitting Time). Further...
How the Magnitude of Prey Genetic Variation Alters Predator-Prey Eco-Evolutionary Dynamics.
Cortez, Michael H
2016-09-01
Evolution can alter the stability and dynamics of ecological communities; for example, prey evolution can drive cyclic dynamics in predator-prey systems that are not possible in the absence of evolution. However, it is unclear how the magnitude of additive genetic variation in the evolving species mediates those effects. In this study, I explore how the magnitude of prey additive genetic variation determines what effects prey evolution has on the dynamics and stability of predator-prey systems. I use linear stability analysis to decompose the stability of a general eco-evolutionary predator-prey model into components representing the stabilities of the ecological and evolutionary subsystems as well as the interactions between those subsystems. My results show that with low genetic variation, the cyclic dynamics and stability of the system are determined by the ecological subsystem. With increased genetic variation, disruptive selection always destabilizes stable communities, stabilizing selection can stabilize or destabilize communities, and prey evolution can alter predator-prey phase lags. Stability changes occur approximately when the magnitude of genetic variation balances the (in)stabilities of the ecological and evolutionary subsystems. I discuss the connections between my stability results and prior results from the theory of adaptive dynamics.
An evolutionary computational approach for the dynamic Stackelberg competition problems
Directory of Open Access Journals (Sweden)
Lorena Arboleda-Castro
2016-06-01
Full Text Available Stackelberg competition models are an important family of economical decision problems from game theory, in which the main goal is to find optimal strategies between two competitors taking into account their hierarchy relationship. Although these models have been widely studied in the past, it is important to note that very few works deal with uncertainty scenarios, especially those that vary over time. In this regard, the present research studies this topic and proposes a computational method for solving efficiently dynamic Stackelberg competition models. The computational experiments suggest that the proposed approach is effective for problems of this nature.
A New Definition and Calculation Model for Evolutionary Multi-Objective Optimization
Institute of Scientific and Technical Information of China (English)
Zhou Ai-min; Kang Li-shan; Chen Yu-ping; Huang Yu-zhen
2003-01-01
We present a new definition (Evolving Solutions) for Multi objective Optimization Problem (MOP) to answer the basic question (what's multi-objective optimal solution?) and advance an asynchronous evolutionary model (MINT Model) to solve MOPs. The new theory is based on our understanding of the natural evolution and the analysis of the difference between natural evolution and MOP, thus it is not only different from the Converting Optimization but also different from Pareto Optimization.Some tests prove that our new theory may conquer disadvantages of the upper two methods to some extent.
Evolutionary dynamics of HBV-D7 subgenotype in Tunisia.
Ciccozzi, Massimo; Chaouch, Houda; Lo Presti, Alessandra; Taffon, Stefania; Villano, Umbertina; Equestre, Michele; Bruni, Roberto; Marcantonio, Cinzia; Tritarelli, Elena; Cella, Eleonora; Blasi, Aletheia; Aouni, Mahjoub; Letaief, Amel; Ciccaglione, Anna Rita
2017-03-01
Hepatitis B virus (HBV) is the main cause of diseases liver related infecting more than 200 milion persons worldwide. HBV infection shows high level of prevalence in South-East Europe and in Mediterranean basin. In Tunisia, a country with an intermediate level endemicity, HbsAg prevalence ranges from 2 to 5%. Most of the HBV isolates from Tunisia were classified as subgenotype D7 whose circulation is restricted to a specific area of North Africa including Maghreb region. In this paper, the phylogeny of HBV-D7 isolated from 38 Tunisian patients was investigated by analyzing the S gene region of HBV. A Bayesian coalescent-based framework was used to estimate the origin of the HBV-D7 in the country. The Tunisian D7 isolates were found to share a common ancestor whose origin was traced back to 1958. Population dynamics indicated that HBV-D7 epidemic in Tunisia grew exponentially from 1960s to 1990s. After that, the curve reached a plateau around the years 2000 likely due to the implementation of the infant vaccination program in 1996. Epidemiological data suggested that the exponential growth phase was likely sustained by intra-familial transmission events occurring during infancy. Further characterization of HBV-D7 isolates should be performed to evaluate, in the post-vaccination era, the emergence of new transmission routes, and to monitor the efficacy of the vaccination program. J. Med. Virol. 89:469-475, 2017. © 2016 Wiley Periodicals, Inc.
Evolutionary dynamics of satellite DNA repeats from Phaseolus beans.
Ribeiro, Tiago; Dos Santos, Karla G B; Richard, Manon M S; Sévignac, Mireille; Thareau, Vincent; Geffroy, Valérie; Pedrosa-Harand, Andrea
2017-03-01
Common bean (Phaseolus vulgaris) subtelomeres are highly enriched for khipu, the main satellite DNA identified so far in this genome. Here, we comparatively investigate khipu genomic organization in Phaseolus species from different clades. Additionally, we identified and characterized another satellite repeat, named jumper, associated to khipu. A mixture of P. vulgaris khipu clones hybridized in situ confirmed the presence of khipu-like sequences on subterminal chromosome regions in all Phaseolus species, with differences in the number and intensity of signals between species and when species-specific clones were used. Khipu is present as multimers of ∼500 bp and sequence analyses of cloned fragments revealed close relationship among khipu repeats. The new repeat, named jumper, is a 170-bp satellite sequence present in all Phaseolus species and inserted into the nontranscribed spacer (NTS) of the 5S rDNA in the P. vulgaris genome. Nevertheless, jumper was found as a high-copy repeat at subtelomeres and/or pericentromeres in the Phaseolus microcarpus lineage only. Our data argue for khipu as an important subtelomeric satellite DNA in the genus and for a complex satellite repeat composition of P. microcarpus subtelomeres, which also contain jumper. Furthermore, the differential amplification of these repeats in subtelomeres or pericentromeres reinforces the presence of a dynamic satellite DNA library in Phaseolus.
CALCULATION AND IMPROVEMENT OF DYNAMIC CHARACTERISTICS OF CENTRIFUGE
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The modeling of the rotor-support system of a typical centrifuge is discussed. The impedance matching method, cooperating with Riccati transfer matrix method and modal analysis method are adopted to calculate its dynamic characteristics. The influences of the main parts to the critical speeds are analyzed. Based on the analysis, a critical speed in the operating speed range is tuned successfully, and thus the dynamic characteristics of the centrifuge are much improved.
Gravitation Field Calculations on a Dynamic Lattice by Distributed Computing
Mähönen, Petri; Punkka, Veikko
A new method of calculating numerically time evolution of a gravitational field in General Relatity is introduced. Vierbein (tetrad) formalism, dynamic lattice and massively parallelized computation are suggested as they are expected to speed up the calculations considerably and facilitate the solution of problems previously considered too hard to be solved, such as the time evolution of a system consisting of two or more black holes or the structure of worm holes.
Gravitational field calculations on a dynamic lattice by distributed computing.
Mähönen, P.; Punkka, V.
A new method of calculating numerically time evolution of a gravitational field in general relativity is introduced. Vierbein (tetrad) formalism, dynamic lattice and massively parallelized computation are suggested as they are expected to speed up the calculations considerably and facilitate the solution of problems previously considered too hard to be solved, such as the time evolution of a system consisting of two or more black holes or the structure of worm holes.
Wang, Meirong; Liu, Fei; Lin, Pengcheng; Yang, Shaorong; Liu, Huanzhang
2015-02-01
In the past decades, it has been debated whether ecological niche should be conserved among closely related species (phylogenetic niche conservatism, PNC) or largely divergent (traditional ecological niche theory and ecological speciation) and whether niche specialist and generalist might remain in equilibrium or niche generalist could not appear. In this study, we employed morphological traits to describe ecological niche and test whether different niche dimensions exhibit disparate evolutionary patterns. We conducted our analysis on three Rhinogobio fish species (R. typus,R. cylindricus, and R. ventralis) from the upper Yangtze River, China. Among the 32 measured morphological traits except body length, PCA extracted the first four principal components with their loading scores >1.000. To find the PNC among species, Mantel tests were conducted with the Euclidean distances calculated from the four principal components (representing different niche dimensions) against the pairwise distances calculated from mitochondrial cytochrome b sequence variations. The results showed that the second and the third niche dimension, both related to swimming ability and behavior, exhibited phylogenetic conservatism. Further comparison on niche breadth among these three species revealed that the fourth dimension of R. typus showed the greatest width, indicating that this dimension exhibited niche generalism. In conclusion, our results suggested that different niche dimensions could show different evolutionary dynamic patterns: they may exhibit PNC or not, and some dimensions may evolve generalism.
Key Questions on the Role of Phenotypic Plasticity in Eco-Evolutionary Dynamics.
Hendry, Andrew P
2016-01-01
Ecology and evolution have long been recognized as reciprocally influencing each other, with recent research emphasizing how such interactions can occur even on very short (contemporary) time scales. Given that these interactions are mediated by organismal phenotypes, they can be variously shaped by genetic variation, phenotypic plasticity, or both. I here address 8 key questions relevant to the role of plasticity in eco-evolutionary dynamics. Focusing on empirical evidence, especially from natural populations, I offer the following conclusions. 1) Plasticity is--not surprisingly--sometimes adaptive, sometimes maladaptive, and sometimes neutral. 2) Plasticity has costs and limits but these constraints are highly variable, often weak, and hard to detect. 3) Variable environments favor the evolution of increased trait plasticity, which can then buffer fitness/performance (i.e., tolerance). 4) Plasticity sometimes aids colonization of new environments (Baldwin Effect) and responses to in situ environmental change. However, plastic responses are not always necessary or sufficient in these contexts. 5) Plasticity will sometimes promote and sometimes constrain genetic evolution. 6) Plasticity will sometimes help and sometimes hinder ecological speciation but, at present, empirical tests are limited. 7) Plasticity can show considerable evolutionary change in contemporary time, although the rates of this reaction norm evolution are highly variable among taxa and traits. 8) Plasticity appears to have considerable influences on ecological dynamics at the community and ecosystem levels, although many more studies are needed. In summary, plasticity needs to be an integral part of any conceptual framework and empirical investigation of eco-evolutionary dynamics.
A large scale molecular dynamics calculation of a lipid bilayer
Energy Technology Data Exchange (ETDEWEB)
Okazaki, Susumu [Tokyo Inst. of Tech. (Japan)
1998-03-01
Long time molecular dynamics simulations for the dipalmitoylphosphatidylcholine lipid bilayer in the liquid crystal phase could successfully be performed in the isothermal-isobaric ensemble using the Nose-Parrinello-Rahman extended system method. Three independent 2 ns calculations show excellent convergence to the same equilibrium state of the system in about 0.5 ns. Various structural properties such a atomic distribution, order parameter, gauche fraction in the alkyl chains, and bent structure of the head group and sn-2 chain were satisfactorily reproduced. Dynamic quantities such as trans-gauche transition were qualitatively in good correspondence the experiment. The calculations presented a microscopic picture of the whole molecular conformations, including the finding that there is not a collective tilt in bilayer. Some interesting dynamical observations concerning large structural fluctuations and pendulum motion of the alkyl chains were also made. (author)
Evolutionary calculations of carbon dredge-up in helium envelope white dwarfs
MacDonald, J; José, J; Donald, James Mac; Hernanz, Margarita; José, Jordi; Physics, Department of; Delaware, University of; Catalunya, Institut d'Estudis Espacials de; Unit, CSIC Research; Nexus-201, Edifici; Nuclear, Departament de Fí sica i Enginyeria; Balaguer, Avda. Ví ctor
1998-01-01
We investigate the evolution of cooling helium atmosphere white dwarfs using a full evolutionary code, specifically developed for following the effects of element diffusion and gravitational settling on white dwarf cooling. The major difference between this work and previous work is that we use more recent opacity data from the OPAL project. Since, in general, these opacities are higher than those available ten years ago, at a given effective temperature, convection zones go deeper than in models with older opacity data. Thus convective dredge-up of observationally detectable carbon in helium atmosphere white dwarfs can occur for thicker helium layers than found by Pelletier et al (1986). We find that the range of observed C to He ratios in different DQ white dwarfs of similar effective temperature is well explained by a range of initial helium layer mass between $10^{-3}$ and $10^{-2} M_{\\odot}$, in good agreement with stellar evolution theory, assuming a typical white dwarf mass of $0.6 M_{\\odot}$. We also ...
Evolutionary Design of Both Topologies and Parameters of a Hybrid Dynamical System
DEFF Research Database (Denmark)
Dupuis, Jean-Francois; Fan, Zhun; Goodman, Erik
2012-01-01
This paper investigates the issue of evolutionary design of open-ended plants for hybrid dynamical systems--i.e. both their topologies and parameters. Hybrid bond graphs are used to represent dynamical systems involving both continuous and discrete system dynamics. Genetic programming, with some...... special mechanisms incorporated, is used as a search tool to explore the open-ended design space of hybrid bond graphs. Combination of these two tools--i.e., hybrid bond graphs (HGBs) and genetic programming (GP)--leads to an approach called HBGGP that can automatically generate viable design candidates...... of hybrid dynamical systems that fulfill predefined design specifications. A comprehensive investigation of a case study of DC-DC converter design demonstrates the feasibility and effectiveness of the HBGGP approach. Important characteristics of the approach are also discussed, with some future research...
Application of network methods for understanding evolutionary dynamics in discrete habitats.
Greenbaum, Gili; Fefferman, Nina H
2017-02-16
In populations occupying discrete habitat patches, gene flow between habitat patches may form an intricate population structure. In such structures, the evolutionary dynamics resulting from interaction of gene flow patterns with other evolutionary forces may be exceedingly complex. Several models describing gene flow between discrete habitat patches have been presented in the population genetics literature; however, these models have usually addressed relatively simple settings of habitable patches, and have stopped short of providing general methodologies for addressing non-trivial gene flow patterns. In the last decades, network theory - a branch of discrete mathematics concerned with complex interactions between discrete elements - has been applied to address several problems in population genetics by modeling gene flow between habitat patches using networks. Here we present the idea and concepts of modeling complex gene flows in discrete habitats using networks. Our goal is to raise awareness to existing network-theory applications in molecular ecology studies, as well as to outline the current and potential contribution of network methods to the understanding of evolutionary dynamics in discrete habitats. We review the main branches of network theory that have been, or that we believe potentially could be, applied to population genetics and molecular ecology research. We address applications to theoretical modelling and to empirical population-genetic studies, and we highlight future directions for extending the integration of network science with molecular ecology. This article is protected by copyright. All rights reserved.
Genomic investigations of evolutionary dynamics and epistasis in microbial evolution experiments.
Jerison, Elizabeth R; Desai, Michael M
2015-12-01
Microbial evolution experiments enable us to watch adaptation in real time, and to quantify the repeatability and predictability of evolution by comparing identical replicate populations. Further, we can resurrect ancestral types to examine changes over evolutionary time. Until recently, experimental evolution has been limited to measuring phenotypic changes, or to tracking a few genetic markers over time. However, recent advances in sequencing technology now make it possible to extensively sequence clones or whole-population samples from microbial evolution experiments. Here, we review recent work exploiting these techniques to understand the genomic basis of evolutionary change in experimental systems. We first focus on studies that analyze the dynamics of genome evolution in microbial systems. We then survey work that uses observations of sequence evolution to infer aspects of the underlying fitness landscape, concentrating on the epistatic interactions between mutations and the constraints these interactions impose on adaptation.
Jousimo, Jussi; Tack, Ayco J M; Ovaskainen, Otso; Mononen, Tommi; Susi, Hanna; Tollenaere, Charlotte; Laine, Anna-Liisa
2014-06-13
Ecological theory predicts that disease incidence increases with increasing density of host networks, yet evolutionary theory suggests that host resistance increases accordingly. To test the combined effects of ecological and evolutionary forces on host-pathogen systems, we analyzed the spatiotemporal dynamics of a plant (Plantago lanceolata)-fungal pathogen (Podosphaera plantaginis)relationship for 12 years in over 4000 host populations. Disease prevalence at the metapopulation level was low, with high annual pathogen extinction rates balanced by frequent (re-)colonizations. Highly connected host populations experienced less pathogen colonization and higher pathogen extinction rates than expected; a laboratory assay confirmed that this phenomenon was caused by higher levels of disease resistance in highly connected host populations.
Against matching theory: predictions of an evolutionary theory of behavior dynamics.
McDowell, J J; Calvin, Nicholas T
2015-05-01
A selectionist theory of adaptive behavior dynamics instantiates the idea that behavior evolves in response to selection pressure from the environment in the form of resource acquisition or threat escape or avoidance. The theory is implemented by a computer program that creates an artificial organism and animates it with a population of potential behaviors. The population undergoes selection, recombination, and mutation across generations, or ticks of time, which produces a continuous stream of behavior that can be studied as if it were the behavior of a live organism. Novel predictions of the evolutionary theory can be compared to predictions of matching theory in a critical experiment that arranges concurrent schedules with reinforcer magnitudes that vary across conditions in one component of the schedules but not the other. Matching theory and the evolutionary theory make conflicting predictions about the outcome of this critical experiment, such that the results must disconfirm at least one of the theories.
VERIFICATION OF TORSIONAL OSCILLATING MECHANICAL SYSTEM DYNAMIC CALCULATION RESULTS
Directory of Open Access Journals (Sweden)
Peter KAŠŠAY
2014-09-01
Full Text Available On our department we deal with optimization and tuning of torsional oscillating mechanical systems. When solving these problems we often use results of dynamic calculation. The goal of this article is to compare values obtained by computation and experimentally. For this purpose, a mechanical system built in our laboratory was used. At first, classical HARDY type flexible coupling has been applied into the system, then we used a pneumatic flexible shaft coupling developed by us. The main difference of these couplings over conventional flexible couplings is that they can change their dynamic properties during operation, by changing the pressure of the gaseous medium in their flexible elements.
Cetinbaş, Murat; Shakhnovich, Eugene I
2013-01-01
Although molecular chaperones are essential components of protein homeostatic machinery, their mechanism of action and impact on adaptation and evolutionary dynamics remain controversial. Here we developed a physics-based ab initio multi-scale model of a living cell for population dynamics simulations to elucidate the effect of chaperones on adaptive evolution. The 6-loci genomes of model cells encode model proteins, whose folding and interactions in cellular milieu can be evaluated exactly from their genome sequences. A genotype-phenotype relationship that is based on a simple yet non-trivially postulated protein-protein interaction (PPI) network determines the cell division rate. Model proteins can exist in native and molten globule states and participate in functional and all possible promiscuous non-functional PPIs. We find that an active chaperone mechanism, whereby chaperones directly catalyze protein folding, has a significant impact on the cellular fitness and the rate of evolutionary dynamics, while passive chaperones, which just maintain misfolded proteins in soluble complexes have a negligible effect on the fitness. We find that by partially releasing the constraint on protein stability, active chaperones promote a deeper exploration of sequence space to strengthen functional PPIs, and diminish the non-functional PPIs. A key experimentally testable prediction emerging from our analysis is that down-regulation of chaperones that catalyze protein folding significantly slows down the adaptation dynamics.
Directory of Open Access Journals (Sweden)
Murat Cetinbaş
Full Text Available Although molecular chaperones are essential components of protein homeostatic machinery, their mechanism of action and impact on adaptation and evolutionary dynamics remain controversial. Here we developed a physics-based ab initio multi-scale model of a living cell for population dynamics simulations to elucidate the effect of chaperones on adaptive evolution. The 6-loci genomes of model cells encode model proteins, whose folding and interactions in cellular milieu can be evaluated exactly from their genome sequences. A genotype-phenotype relationship that is based on a simple yet non-trivially postulated protein-protein interaction (PPI network determines the cell division rate. Model proteins can exist in native and molten globule states and participate in functional and all possible promiscuous non-functional PPIs. We find that an active chaperone mechanism, whereby chaperones directly catalyze protein folding, has a significant impact on the cellular fitness and the rate of evolutionary dynamics, while passive chaperones, which just maintain misfolded proteins in soluble complexes have a negligible effect on the fitness. We find that by partially releasing the constraint on protein stability, active chaperones promote a deeper exploration of sequence space to strengthen functional PPIs, and diminish the non-functional PPIs. A key experimentally testable prediction emerging from our analysis is that down-regulation of chaperones that catalyze protein folding significantly slows down the adaptation dynamics.
VERIFICATION OF TORSIONAL OSCILLATING MECHANICAL SYSTEM DYNAMIC CALCULATION RESULTS
2014-01-01
On our department we deal with optimization and tuning of torsional oscillating mechanical systems. When solving these problems we often use results of dynamic calculation. The goal of this article is to compare values obtained by computation and experimentally. For this purpose, a mechanical system built in our laboratory was used. At first, classical HARDY type flexible coupling has been applied into the system, then we used a pneumatic flexible shaft coupling developed by us...
Liao, David; Tlsty, Thea D
2014-08-06
Failure to understand evolutionary dynamics has been hypothesized as limiting our ability to control biological systems. An increasing awareness of similarities between macroscopic ecosystems and cellular tissues has inspired optimism that game theory will provide insights into the progression and control of cancer. To realize this potential, the ability to compare game theoretic models and experimental measurements of population dynamics should be broadly disseminated. In this tutorial, we present an analysis method that can be used to train parameters in game theoretic dynamics equations, used to validate the resulting equations, and used to make predictions to challenge these equations and to design treatment strategies. The data analysis techniques in this tutorial are adapted from the analysis of reaction kinetics using the method of initial rates taught in undergraduate general chemistry courses. Reliance on computer programming is avoided to encourage the adoption of these methods as routine bench activities.
An experimental investigation of evolutionary dynamics in the Rock-Paper-Scissors game.
Hoffman, Moshe; Suetens, Sigrid; Gneezy, Uri; Nowak, Martin A
2015-03-06
Game theory describes social behaviors in humans and other biological organisms. By far, the most powerful tool available to game theorists is the concept of a Nash Equilibrium (NE), which is motivated by perfect rationality. NE specifies a strategy for everyone, such that no one would benefit by deviating unilaterally from his/her strategy. Another powerful tool available to game theorists are evolutionary dynamics (ED). Motivated by evolutionary and learning processes, ED specify changes in strategies over time in a population, such that more successful strategies typically become more frequent. A simple game that illustrates interesting ED is the generalized Rock-Paper-Scissors (RPS) game. The RPS game extends the children's game to situations where winning or losing can matter more or less relative to tying. Here we investigate experimentally three RPS games, where the NE is always to randomize with equal probability, but the evolutionary stability of this strategy changes. Consistent with the prediction of ED we find that aggregate behavior is far away from NE when it is evolutionarily unstable. Our findings add to the growing literature that demonstrates the predictive validity of ED in large-scale incentivized laboratory experiments with human subjects.
Li, Angsheng; Yong, Xi
2016-02-01
The authors proposed a quantum Prisoner's Dilemma (PD) game as a natural extension of the classic PD game to resolve the dilemma. Here, we establish a new Nash equilibrium principle of the game, propose the notion of convergence and discover the convergence and phase-transition phenomena of the evolutionary games on networks. We investigate the many-body extension of the game or evolutionary games in networks. For homogeneous networks, we show that entanglement guarantees a quick convergence of super cooperation, that there is a phase transition from the convergence of defection to the convergence of super cooperation, and that the threshold for the phase transitions is principally determined by the Nash equilibrium principle of the game, with an accompanying perturbation by the variations of structures of networks. For heterogeneous networks, we show that the equilibrium frequencies of super-cooperators are divergent, that entanglement guarantees emergence of super-cooperation and that there is a phase transition of the emergence with the threshold determined by the Nash equilibrium principle, accompanied by a perturbation by the variations of structures of networks. Our results explore systematically, for the first time, the dynamics, morphogenesis and convergence of evolutionary games in interacting and competing systems.
Directory of Open Access Journals (Sweden)
Shujian Ma
2016-01-01
Full Text Available A government-market-public partnership (GMPP could be a feasible arrangement for providing insurance coverage for natural disaster. Firstly, we put forward GMPP management mode. Secondly, the emergency financial service supply chain for natural disaster risk is built from the view of supply chain. Finally, the objective of this paper is to obtain insights into the cooperative and competitive relationship in GMPP system. We establish the cooperative and competitive differential dynamic evolutionary models and prove the existence of equilibrium solutions in order to solve the coordination problems. In conclusion, the equilibrium solutions can be achieved among the insurers, the operating governments, and the public.
METHOD FOR CALCULATION OF STRESSED STATE SUBSTANTIATED BY DYNAMIC MICROTWIN
Directory of Open Access Journals (Sweden)
V. V. Vlashevich
2014-01-01
Full Text Available Method for calculation of the stressed state in a dynamic twin has been developed on the basis of a non-thin non-coherent micro-twin model with continuous distribution of twinning dislocations at twin boundaries. In this case there is no additional generation with the help of twinning dislocation source. The model takes into account that the twin has coherent and noncoherent boundary sections. The developed model has made it possible to take into consideration a form of non-coherent sections of twinning boundaries in calculations of stressed and deformed state at dynamic twins. It has been established that localized stresses are migrating together with non-coherent sections of the twin. Normal stresses σxx change their sign in relation to direction of the twin development. Shear stresses σxy are alternating in signs in relation to an axis which is perpendicular to the direction of the twin development and which is passing through a mid-point of non-coherent twin section. Distribution of stresses σyy и σyz has similar configuration. Stresses σzx in the second and fourth quarters of XOY plane are negative and the stresses in the first and third quarters are positive. Distribution of stresses σzz practically does not differ from distribution of stresses σyy according to configuration but numerical values of stress tensor component data are different.The results have been obtained without thin twin model that permits to consider only elastic stage of the twinning process. The executed stress calculations at dynamic twin are important for forecasting at the accumulation stage of damage origination which is caused by twinning destruction and permit to improve forecasting accuracy of technical system resources on the basis of twinning materials such as alloys based on iron, copper, zinc, aluminium, titanium.
Advanced Dynamics Analytical and Numerical Calculations with MATLAB
Marghitu, Dan B
2012-01-01
Advanced Dynamics: Analytical and Numerical Calculations with MATLAB provides a thorough, rigorous presentation of kinematics and dynamics while using MATLAB as an integrated tool to solve problems. Topics presented are explained thoroughly and directly, allowing fundamental principles to emerge through applications from areas such as multibody systems, robotics, spacecraft and design of complex mechanical devices. This book differs from others in that it uses symbolic MATLAB for both theory and applications. Special attention is given to solutions that are solved analytically and numerically using MATLAB. The illustrations and figures generated with MATLAB reinforce visual learning while an abundance of examples offer additional support. This book also: Provides solutions analytically and numerically using MATLAB Illustrations and graphs generated with MATLAB reinforce visual learning for students as they study Covers modern technical advancements in areas like multibody systems, robotics, spacecraft and des...
Key questions in the genetics and genomics of eco-evolutionary dynamics.
Hendry, A P
2013-12-01
Increasing acceptance that evolution can be 'rapid' (or 'contemporary') has generated growing interest in the consequences for ecology. The genetics and genomics of these 'eco-evolutionary dynamics' will be--to a large extent--the genetics and genomics of organismal phenotypes. In the hope of stimulating research in this area, I review empirical data from natural populations and draw the following conclusions. (1) Considerable additive genetic variance is present for most traits in most populations. (2) Trait correlations do not consistently oppose selection. (3) Adaptive differences between populations often involve dominance and epistasis. (4) Most adaptation is the result of genes of small-to-modest effect, although (5) some genes certainly have larger effects than the others. (6) Adaptation by independent lineages to similar environments is mostly driven by different alleles/genes. (7) Adaptation to new environments is mostly driven by standing genetic variation, although new mutations can be important in some instances. (8) Adaptation is driven by both structural and regulatory genetic variation, with recent studies emphasizing the latter. (9) The ecological effects of organisms, considered as extended phenotypes, are often heritable. Overall, the study of eco-evolutionary dynamics will benefit from perspectives and approaches that emphasize standing genetic variation in many genes of small-to-modest effect acting across multiple traits and that analyze overall adaptation or 'fitness'. In addition, increasing attention should be paid to dominance, epistasis and regulatory variation.
Evolutionary dynamics of public goods games with diverse contributions in finite populations.
Wang, Jing; Wu, Bin; Chen, Xiaojie; Wang, Long
2010-05-01
The public goods game is a powerful metaphor for exploring the maintenance of social cooperative behavior in a group of interactional selfish players. Here we study the emergence of cooperation in the public goods games with diverse contributions in finite populations. The theory of stochastic process is innovatively adopted to investigate the evolutionary dynamics of the public goods games involving a diversity of contributions. In the limit of rare mutations, the general stationary distribution of this stochastic process can be analytically approximated by means of diffusion theory. Moreover, we demonstrate that increasing the diversity of contributions greatly reduces the probability of finding the population in a homogeneous state full of defectors. This increase also raises the expectation of the total contribution in the entire population and thus promotes social cooperation. Furthermore, by investigating the evolutionary dynamics of optional public goods games with diverse contributions, we find that nonparticipation can assist players who contribute more in resisting invasion and taking over individuals who contribute less. In addition, numerical simulations are performed to confirm our analytical results. Our results may provide insight into the effect of diverse contributions on cooperative behaviors in the real world.
Stochastic win-stay-lose-shift strategy with dynamic aspirations in evolutionary social dilemmas
Amaral, Marco A.; Wardil, Lucas; Perc, Matjaž; da Silva, Jafferson K. L.
2016-09-01
In times of plenty expectations rise, just as in times of crisis they fall. This can be mathematically described as a win-stay-lose-shift strategy with dynamic aspiration levels, where individuals aspire to be as wealthy as their average neighbor. Here we investigate this model in the realm of evolutionary social dilemmas on the square lattice and scale-free networks. By using the master equation and Monte Carlo simulations, we find that cooperators coexist with defectors in the whole phase diagram, even at high temptations to defect. We study the microscopic mechanism that is responsible for the striking persistence of cooperative behavior and find that cooperation spreads through second-order neighbors, rather than by means of network reciprocity that dominates in imitation-based models. For the square lattice the master equation can be solved analytically in the large temperature limit of the Fermi function, while for other cases the resulting differential equations must be solved numerically. Either way, we find good qualitative agreement with the Monte Carlo simulation results. Our analysis also reveals that the evolutionary outcomes are to a large degree independent of the network topology, including the number of neighbors that are considered for payoff determination on lattices, which further corroborates the local character of the microscopic dynamics. Unlike large-scale spatial patterns that typically emerge due to network reciprocity, here local checkerboard-like patterns remain virtually unaffected by differences in the macroscopic properties of the interaction network.
A New Multiobjective Evolutionary Algorithm for Community Detection in Dynamic Complex Networks
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Guoqiang Chen
2013-01-01
Full Text Available Community detection in dynamic networks is an important research topic and has received an enormous amount of attention in recent years. Modularity is selected as a measure to quantify the quality of the community partition in previous detection methods. But, the modularity has been exposed to resolution limits. In this paper, we propose a novel multiobjective evolutionary algorithm for dynamic networks community detection based on the framework of nondominated sorting genetic algorithm. Modularity density which can address the limitations of modularity function is adopted to measure the snapshot cost, and normalized mutual information is selected to measure temporal cost, respectively. The characteristics knowledge of the problem is used in designing the genetic operators. Furthermore, a local search operator was designed, which can improve the effectiveness and efficiency of community detection. Experimental studies based on synthetic datasets show that the proposed algorithm can obtain better performance than the compared algorithms.
Evolutionary systemic risk: Fisher information flow metric in financial network dynamics
Khashanah, Khaldoun; Yang, Hanchao
2016-03-01
Recently the topic of financial network dynamics has gained renewed interest from researchers in the field of empirical systemic risk measurements. We refer to this type of network analysis as information flow networks analysis (IFNA). This paper proposes a new method that applies Fisher information metric to the evolutionary dynamics of financial networks using IFNA. Our paper is the first to apply the Fisher information metric to a set of financial time series. We introduce Evolution Index (EI) as a measure of systemic risk in financial networks. It is shown, for concrete networks with actual data of several stock markets, that the EI can be implemented as a measure of fitness of the stock market and as a leading indicator of systemic risk.
The complex evolutionary dynamics of Hsp70s: a genomic and functional perspective.
Kominek, Jacek; Marszalek, Jaroslaw; Neuvéglise, Cécile; Craig, Elizabeth A; Williams, Barry L
2013-01-01
Hsp70 molecular chaperones are ubiquitous. By preventing aggregation, promoting folding, and regulating degradation, Hsp70s are major factors in the ability of cells to maintain proteostasis. Despite a wealth of functional information, little is understood about the evolutionary dynamics of Hsp70s. We undertook an analysis of Hsp70s in the fungal clade Ascomycota. Using the well-characterized 14 Hsp70s of Saccharomyces cerevisiae, we identified 491 orthologs from 53 genomes. Saccharomyces cerevisiae Hsp70s fall into seven subfamilies: four canonical-type Hsp70 chaperones (SSA, SSB, KAR, and SSC) and three atypical Hsp70s (SSE, SSZ, and LHS) that play regulatory roles, modulating the activity of canonical Hsp70 partners. Each of the 53 surveyed genomes harbored at least one member of each subfamily, and thus establishing these seven Hsp70s as units of function and evolution. Genomes of some species contained only one member of each subfamily that is only seven Hsp70s. Overall, members of each subfamily formed a monophyletic group, suggesting that each diversified from their corresponding ancestral gene present in the common ancestor of all surveyed species. However, the pattern of evolution varied across subfamilies. At one extreme, members of the SSB subfamily evolved under concerted evolution. At the other extreme, SSA and SSC subfamilies exhibited a high degree of copy number dynamics, consistent with a birth-death mode of evolution. KAR, SSE, SSZ, and LHS subfamilies evolved in a simple divergent mode with little copy number dynamics. Together, our data revealed that the evolutionary history of this highly conserved and ubiquitous protein family was surprising complex and dynamic.
Evolutionary dynamics of finite populations in games with polymorphic fitness equilibria.
Ficici, Sevan G; Pollack, Jordan B
2007-08-07
The hawk-dove (HD) game, as defined by Maynard Smith [1982. Evolution and the Theory of Games. Cambridge University Press, Cambridge], allows for a polymorphic fitness equilibrium (PFE) to exist between its two pure strategies; this polymorphism is the attractor of the standard replicator dynamics [Taylor, P.D., Jonker, L., 1978. Evolutionarily stable strategies and game dynamics. Math. Biosci. 40, 145-156; Hofbauer, J., Sigmund, K., 1998. Evolutionary Games and Population Dynamics. Cambridge University Press, Cambridge] operating on an infinite population of pure-strategists. Here, we consider stochastic replicator dynamics, operating on a finite population of pure-strategists playing games similar to HD; in particular, we examine the transient behavior of the system, before it enters an absorbing state due to sampling error. Though stochastic replication prevents the population from fixing onto the PFE, selection always favors the under-represented strategy. Thus, we may naively expect that the mean population state (of the pre-absorption transient) will correspond to the PFE. The empirical results of Fogel et al. [1997. On the instability of evolutionary stable states. BioSystems 44, 135-152] show that the mean population state, in fact, deviates from the PFE with statistical significance. We provide theoretical results that explain their observations. We show that such deviation away from the PFE occurs when the selection pressures that surround the fitness-equilibrium point are asymmetric. Further, we analyze a Markov model to prove that a finite population will generate a distribution over population states that equilibrates selection-pressure asymmetry; the mean of this distribution is generally not the fitness-equilibrium state.
Nonlinear damping calculation in cylindrical gear dynamic modeling
Guilbault, Raynald; Lalonde, Sébastien; Thomas, Marc
2012-04-01
The nonlinear dynamic problem posed by cylindrical gear systems has been extensively covered in the literature. Nonetheless, a significant proportion of the mechanisms involved in damping generation remains to be investigated and described. The main objective of this study is to contribute to this task. Overall, damping is assumed to consist of three sources: surrounding element contribution, hysteresis of the teeth, and oil squeeze damping. The first two contributions are considered to be commensurate with the supported load; for its part however, squeeze damping is formulated using expressions developed from the Reynolds equation. A lubricated impact analysis between the teeth is introduced in this study for the minimum film thickness calculation during contact losses. The dynamic transmission error (DTE) obtained from the final model showed close agreement with experimental measurements available in the literature. The nonlinear damping ratio calculated at different mesh frequencies and torque amplitudes presented average values between 5.3 percent and 8 percent, which is comparable to the constant 8 percent ratio used in published numerical simulations of an equivalent gear pair. A close analysis of the oil squeeze damping evidenced the inverse relationship between this damping effect and the applied load.
Directory of Open Access Journals (Sweden)
2015-03-01
Full Text Available The dynamic economic load dispatch is one of the main problems of power systems generation and operation. The objective is to schedule power generation for units over a certain period of time, while satisfying operating constraints and load demand in each interval. Wind farms, as renewable energy resources are playing an increasing role in electricity generation. In this paper, a computational framework is presented to solve the dynamic economic emission dispatch problem with inclusion of wind farms considering their associated constraints. An optimization algorithm called modified co-evolutionary particle swarm optimization (MCPSO is proposed to solve the problem. In the proposed algorithm, two kinds of swarms evolve interactively where one of them is used to calculate the penalty factors (constraints handling and the other is used for searching good solutions (optimization process. In addition, some modifications such as using an inertia weight that decreases linearly during the simulation are made to improve the performance of the algorithm. Finally, the validity and superiority of the proposed method are demonstrated by simulation results on a modiﬁed IEEE benchmark system including six thermal units and two wind farms.
The puzzle of partial migration: Adaptive dynamics and evolutionary game theory perspectives.
De Leenheer, Patrick; Mohapatra, Anushaya; Ohms, Haley A; Lytle, David A; Cushing, J M
2017-01-07
We consider the phenomenon of partial migration which is exhibited by populations in which some individuals migrate between habitats during their lifetime, but others do not. First, using an adaptive dynamics approach, we show that partial migration can be explained on the basis of negative density dependence in the per capita fertilities alone, provided that this density dependence is attenuated for increasing abundances of the subtypes that make up the population. We present an exact formula for the optimal proportion of migrants which is expressed in terms of the vital rates of migrant and non-migrant subtypes only. We show that this allocation strategy is both an evolutionary stable strategy (ESS) as well as a convergence stable strategy (CSS). To establish the former, we generalize the classical notion of an ESS because it is based on invasion exponents obtained from linearization arguments, which fail to capture the stabilizing effects of the nonlinear density dependence. These results clarify precisely when the notion of a "weak ESS", as proposed in Lundberg (2013) for a related model, is a genuine ESS. Secondly, we use an evolutionary game theory approach, and confirm, once again, that partial migration can be attributed to negative density dependence alone. In this context, the result holds even when density dependence is not attenuated. In this case, the optimal allocation strategy towards migrants is the same as the ESS stemming from the analysis based on the adaptive dynamics. The key feature of the population models considered here is that they are monotone dynamical systems, which enables a rather comprehensive mathematical analysis.
Evolutionary dynamics of nitrogen fixation in the legume-rhizobia symbiosis.
Fujita, Hironori; Aoki, Seishiro; Kawaguchi, Masayoshi
2014-01-01
The stabilization of host-symbiont mutualism against the emergence of parasitic individuals is pivotal to the evolution of cooperation. One of the most famous symbioses occurs between legumes and their colonizing rhizobia, in which rhizobia extract nutrients (or benefits) from legume plants while supplying them with nitrogen resources produced by nitrogen fixation (or costs). Natural environments, however, are widely populated by ineffective rhizobia that extract benefits without paying costs and thus proliferate more efficiently than nitrogen-fixing cooperators. How and why this mutualism becomes stabilized and evolutionarily persists has been extensively discussed. To better understand the evolutionary dynamics of this symbiosis system, we construct a simple model based on the continuous snowdrift game with multiple interacting players. We investigate the model using adaptive dynamics and numerical simulations. We find that symbiotic evolution depends on the cost-benefit balance, and that cheaters widely emerge when the cost and benefit are similar in strength. In this scenario, the persistence of the symbiotic system is compatible with the presence of cheaters. This result suggests that the symbiotic relationship is robust to the emergence of cheaters, and may explain the prevalence of cheating rhizobia in nature. In addition, various stabilizing mechanisms, such as partner fidelity feedback, partner choice, and host sanction, can reinforce the symbiotic relationship by affecting the fitness of symbionts in various ways. This result suggests that the symbiotic relationship is cooperatively stabilized by various mechanisms. In addition, mixed nodule populations are thought to encourage cheater emergence, but our model predicts that, in certain situations, cheaters can disappear from such populations. These findings provide a theoretical basis of the evolutionary dynamics of legume-rhizobia symbioses, which is extendable to other single-host, multiple
Evolutionary dynamics of birch (Betula aetnensis Rafin coppices on the Mount Etna (Sicily
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Bagnato S
2014-04-01
Full Text Available Evolutionary dynamics of birch (Betula aetnensis Rafin coppices on the Mount Etna (Sicily. The aim of this paper is to evaluate the dynamics of Etna birch stands (Betula aetnensis Rafin following the cessation of silvicultural activities in the Etna Regional Park (Sicily. We investigated forest structure, natural regeneration, vegetation and deadwood in different forest types. Our findings highlighted three different dynamics for birch populations: stable birch stands in the high mountain area which might represent an edapho-climax forest; progressive dynamic birch stands in the intermediate mountain area, showing a gradual depletion of birch and a concomitant replacement with monospecific stands (calabrian pine, beech, oaks or mixed ones (with birch; pure birch stands (typical that tend to be regressive - especially under stressful conditions - and to be replaced by xerophilous grasslands. Following the cessation of coppicing and with stand ageing, the stumps transformation into more homogeneous stand structures have been increasing. Within the context of protected areas the restoration of coppice selection system (with appropriate adaptations could help to maintain the traditional forest landscape, acting as a silvicultural technique with low environmental and landscape impact.
Dynamic instability of cooperation due to diverse activity patterns in evolutionary social dilemmas
Xia, Cheng-Yi; Meloni, Sandro; Perc, Matjaž; Moreno, Yamir
2015-03-01
Individuals might abstain from participating in an instance of an evolutionary game for various reasons, ranging from lack of interest to risk aversion. In order to understand the consequences of such diverse activity patterns on the evolution of cooperation, we study a weak prisoner's dilemma where each player's participation is probabilistic rather than certain. Players that do not participate get a null payoff and are unable to replicate. We show that inactivity introduces cascading failures of cooperation, which are particularly severe on scale-free networks with frequently inactive hubs. The drops in the fraction of cooperators are sudden, while the spatiotemporal reorganization of compact cooperative clusters, and thus the recovery, takes time. Nevertheless, if the activity of players is directly proportional to their degree, or if the interaction network is not strongly heterogeneous, the overall evolution of cooperation is not impaired. This is because inactivity negatively affects the potency of low-degree defectors, who are hence unable to utilize on their inherent evolutionary advantage. Between cascading failures, the fraction of cooperators is therefore higher than usual, which lastly balances out the asymmetric dynamic instabilities that emerge due to intermittent blackouts of cooperative hubs.
Molecular evolutionary dynamics of Ross River virus and implications for vaccine efficacy.
Jones, Anita; Lowry, Kym; Aaskov, John; Holmes, Edward C; Kitchen, Andrew
2010-01-01
Ross River virus (RRV) is a mosquito-borne member of the genus Alphavirus that causes epidemic polyarthritis in humans, costing the Australian health system at least US$10 million annually. Recent progress in RRV vaccine development requires accurate assessment of RRV genetic diversity and evolution, particularly as they may affect the utility of future vaccination. In this study, we provide novel RRV genome sequences and investigate the evolutionary dynamics of RRV from time-structured E2 gene datasets. Our analysis indicates that, although RRV evolves at a similar rate to other alphaviruses (mean evolutionary rate of approx. 8x10(-4) nucleotide substitutions per site year(-1)), the relative genetic diversity of RRV has been continuously low through time, possibly as a result of purifying selection imposed by replication in a wide range of natural host and vector species. Together, these findings suggest that vaccination against RRV is unlikely to result in the rapid antigenic evolution that could compromise the future efficacy of current RRV vaccines.
Lemey, Philippe; Farci, Patrizia; Pybus, Oliver G.
2016-01-01
The treatment of HCV infection has seen significant progress, particularly since the approval of new direct-acting antiviral drugs. However these clinical achievements have been made despite an incomplete understanding of HCV replication and within-host evolution, especially compared with HIV-1. Here, we undertake a comprehensive analysis of HCV within-host evolution during chronic infection by investigating over 4000 viral sequences sampled longitudinally from 15 HCV-infected patients. We compare our HCV results to those from a well-studied HIV-1 cohort, revealing key differences in the evolutionary behaviour of these two chronic-infecting pathogens. Notably, we find an exceptional level of heterogeneity in the molecular evolution of HCV, both within and among infected individuals. Furthermore, these patterns are associated with the long-term maintenance of viral lineages within patients, which fluctuate in relative frequency in peripheral blood. Together, our findings demonstrate that HCV replication behavior is complex and likely comprises multiple viral subpopulations with distinct evolutionary dynamics. The presence of a structured viral population can explain apparent paradoxes in chronic HCV infection, such as rapid fluctuations in viral diversity and the reappearance of viral strains years after their initial detection. PMID:27631086
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Matos Margarida
2009-06-01
Full Text Available Abstract Here we present a correction to our article "Evolutionary dynamics of molecular markers during local adaptation: a case study in Drosophila subobscura". We have recently detected an error concerning the application of the Ln RH formula – a test to detect positive selection – to our microsatellite data. Here we provide the corrected data and discuss its implications for our overall findings. The corrections presented here have produced some changes relative to our previous results, namely in a locus (dsub14 that presents indications of being affected by positive selection. In general, our populations present less consistent indications of positive selection for this particular locus in both periods studied – between generations 3 and 14 and between generation 14 and 40 of laboratory adaptation. Despite this, the main findings of our study regarding the possibility of positive selection acting on that particular microsatellite still hold. As previously concluded in our article, further studies should be performed on this specific microsatellite locus (and neighboring areas to elucidate in greater detail the evolutionary forces acting on this specific region of the O chromosome of Drosophila subobscura.
Evolutionary dynamics of a conserved sequence motif in the ribosomal genes of the ciliate Paramecium
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Lynch Michael
2010-05-01
Full Text Available Abstract Background In protozoa, the identification of preserved motifs by comparative genomics is often impeded by difficulties to generate reliable alignments for non-coding sequences. Moreover, the evolutionary dynamics of regulatory elements in 3' untranslated regions (both in protozoa and metazoa remains a virtually unexplored issue. Results By screening Paramecium tetraurelia's 3' untranslated regions for 8-mers that were previously found to be preserved in mammalian 3' UTRs, we detect and characterize a motif that is distinctly conserved in the ribosomal genes of this ciliate. The motif appears to be conserved across Paramecium aurelia species but is absent from the ribosomal genes of four additional non-Paramecium species surveyed, including another ciliate, Tetrahymena thermophila. Motif-free ribosomal genes retain fewer paralogs in the genome and appear to be lost more rapidly relative to motif-containing genes. Features associated with the discovered preserved motif are consistent with this 8-mer playing a role in post-transcriptional regulation. Conclusions Our observations 1 shed light on the evolution of a putative regulatory motif across large phylogenetic distances; 2 are expected to facilitate the understanding of the modulation of ribosomal genes expression in Paramecium; and 3 reveal a largely unexplored--and presumably not restricted to Paramecium--association between the presence/absence of a DNA motif and the evolutionary fate of its host genes.
Evolutionary history and dynamics of dog rabies virus in western and central Africa.
Talbi, Chiraz; Holmes, Edward C; de Benedictis, Paola; Faye, Ousmane; Nakouné, Emmanuel; Gamatié, Djibo; Diarra, Abass; Elmamy, Bezeid Ould; Sow, Adama; Adjogoua, Edgard Valery; Sangare, Oumou; Dundon, William G; Capua, Ilaria; Sall, Amadou A; Bourhy, Hervé
2009-04-01
The burden of rabies in Africa is estimated at 24,000 human deaths year(-1), almost all of which result from infection with dog rabies viruses (RABV). To investigate the evolutionary dynamics of RABV in western and central Africa, 92 isolates sampled from 27 African countries over 29 years were collected and sequenced. This revealed that RABV currently circulating in dogs in this region fell into a single lineage designated 'Africa 2'. A detailed analysis of the phylogeographical structure of this Africa 2 lineage revealed strong population subdivision at the country level, with only limited movement of virus among localities, including a possible east-to-west spread across Africa. In addition, Bayesian coalescent analysis suggested that the Africa 2 lineage was introduced into this region of Africa only recently (probably colonial influence and urbanization, and then spread relatively slowly, perhaps occupying the entire region in a 100 year period.
Evolutionary decision-makings for the dynamic weapon-target assignment problem
Institute of Scientific and Technical Information of China (English)
CHEN Jie; XIN Bin; PENG ZhiHong; DOU LiHua; ZHANG Juan
2009-01-01
The dynamic weapon-target assignment (DWTA) problem is an important issue In the field of military command and control.An asset-based DWTA optimization model was proposed with four kinds of constraints considered,including capability constraints,strategy constraints,resource constraints and engagement feasibility constraints.A general "virtual"representation of decisions was presented to facilitate the generation of feasible decisions.The representation is in essence the permutation of all assignment pairs.A construction procedure converts the permutations into real feasible decisions.In order to solve this problem,three evolutionary decision-making algorithms,Including a genetic algorithm and two memeitc algorithms,were developed.Experimental results show that the memetic algorithm based on greedy local search can generate obviously better DWTA decisions,especially for large-scale problems,than the genetic algorithm and the memetic algorithm based on steepest local search.
Van Zee, L; Skillman, E D; Zee, Liese van; Salzer, John J.; Skillman, Evan D.
2001-01-01
We present the results of high spatial resolution HI synthesis observations of six blue compact dwarf (BCD) galaxies. Optically, the selected galaxies have smooth, symmetric isophotes, and thus are the most likely of the BCD class to fade into an object morphologically similar to a dwarf elliptical when the current starburst ends. The neutral gas in all six galaxies appears to be rotationally supported, however, indicating that true morphological transformation from a BCD to a dE will require significant loss of angular momentum. Based on the observed neutral gas dynamics of these and other BCDs, it is unlikely that present-day BCDs will evolve directly into dwarf ellipticals after a starburst phase. We discuss alternative evolutionary scenarios for BCDs and place them within the larger context of galaxy formation and evolution models.
An Evolutionary Algorithm Approach to Link Prediction in Dynamic Social Networks
Bliss, Catherine A; Danforth, Christopher M; Dodds, Peter Sheridan
2013-01-01
Many real world, complex phenomena have underlying structures of evolving networks where nodes and links are added and removed over time. A central scientific challenge is the description and explanation of network dynamics, with a key test being the prediction of short and long term changes. For the problem of short-term link prediction, existing methods attempt to determine neighborhood metrics that correlate with the appearance of a link in the next observation period. Recent work has suggested that the incorporation of user-specific metadata and usage patterns can improve link prediction, however methodologies for doing so in a systematic way are largely unexplored in the literature. Here, we provide an approach to predicting future links by applying an evolutionary algorithm to weights which are used in a linear combination of sixteen neighborhood and node similarity indices. We examine Twitter reciprocal reply networks constructed at the time scale of weeks, both as a test of our general method and as a...
Ding, Fei; Liu, Yun; Li, Yong
In this paper, a new model of opinion formation within the framework of evolutionary game theory is presented. The model simulates strategic situations when people are in opinion discussion. Heterogeneous agents adjust their behaviors to the environment during discussions, and their interacting strategies evolve together with opinions. In the proposed game, we take into account payoff discount to join a discussion, and the situation that people might drop out of an unpromising game. Analytical and emulational results show that evolution of opinion and strategy always tend to converge, with utility threshold, memory length, and decision uncertainty parameters influencing the convergence time. The model displays different dynamical regimes when we set differently the rule when people are at a loss in strategy.
Stochastic Win-Stay-Lose-Shift with dynamic aspirations in evolutionary social dilemmas
Amaral, Marco A; Perc, Matjaz; da Silva, Jafferson K L
2016-01-01
In times of plenty expectations rise, just as in times of crisis they fall. This can be mathematically described as a Win-Stay-Lose-Shift strategy with dynamic aspiration levels, where individuals aspire to be as wealthy as their average neighbor. Here we investigate this model in the realm of evolutionary social dilemmas on the square lattice and scale-free networks. By using the master equation and Monte Carlo simulations, we find that cooperators coexist with defectors in the whole phase diagram, even at high temptations to defect. We study the microscopic mechanism that is responsible for the striking persistence of cooperative behavior and find that cooperation spreads through second-order neighbors, rather than by means of network reciprocity that dominates in imitation-based models. For the square lattice the master equation can be solved analytically in the large temperature limit of the Fermi function, while for other cases the resulting differential equations must be solved numerically. Either way, ...
Evolutionary genetic optimization of the injector beam dynamics for the ERL test facility at IHEP
Yi, Jiao
2013-01-01
The energy recovery linac test facility (ERL-TF), a compact ERL-FEL (free electron laser) two-purpose machine, was proposed at the Institute of High Energy Physics, Beijing. As one important component of the ERL-TF, the photo-injector started with a photocathode direct-current gun was designed and preliminarily optimized. In this paper an evolutionary genetic method, non-dominated sorting genetic algorithm II, is applied to optimize the injector beam dynamics, especially in the high-charge operation mode. Study shows that using an incident laser with rms transverse size of 1~1.2 mm, the normalized emittance of the electron beam can be kept below 1 mm.mrad at the end of the injector. This work, together with the previous optimization for the low-charge operation mode by using the iterative scan method, provides guidance and confidence for future constructing and commissioning of the ERL-TF injector.
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Saraiva J. T.
2012-10-01
Full Text Available The basic objective of Transmission Expansion Planning (TEP is to schedule a number of transmission projects along an extended planning horizon minimizing the network construction and operational costs while satisfying the requirement of delivering power safely and reliably to load centres along the horizon. This principle is quite simple, but the complexity of the problem and the impact on society transforms TEP on a challenging issue. This paper describes a new approach to solve the dynamic TEP problem, based on an improved discrete integer version of the Evolutionary Particle Swarm Optimization (EPSO meta-heuristic algorithm. The paper includes sections describing in detail the EPSO enhanced approach, the mathematical formulation of the TEP problem, including the objective function and the constraints, and a section devoted to the application of the developed approach to this problem. Finally, the use of the developed approach is illustrated using a case study based on the IEEE 24 bus 38 branch test system.
Andersen, Christian Walther; Sibani, Paolo
2016-05-01
Based on the stochastic dynamics of interacting agents which reproduce, mutate, and die, the tangled nature model (TNM) describes key emergent features of biological and cultural ecosystems' evolution. While trait inheritance is not included in many applications, i.e., the interactions of an agent and those of its mutated offspring are taken to be uncorrelated, in the family of TNMs introduced in this work correlations of varying strength are parametrized by a positive integer K . We first show that the interactions generated by our rule are nearly independent of K . Consequently, the structural and dynamical effects of trait inheritance can be studied independently of effects related to the form of the interactions. We then show that changing K strengthens the core structure of the ecology, leads to population abundance distributions better approximated by log-normal probability densities, and increases the probability that a species extant at time tw also survives at t >tw . Finally, survival probabilities of species are shown to decay as powers of the ratio t /tw , a so-called pure aging behavior usually seen in glassy systems of physical origin. We find a quantitative dynamical effect of trait inheritance, namely, that increasing the value of K numerically decreases the decay exponent of the species survival probability.
Riegner, Mark F
2013-12-01
As understood historically, typological thinking has no place in evolutionary biology since its conceptual framework is viewed as incompatible with population thinking. In this article, I propose that what I describe as dynamic typological thinking has been confused with, and has been overshadowed by, a static form of typological thinking. This conflation results from an inability to grasp dynamic typological thinking due to the overlooked requirement to engage our cognitive activity in an unfamiliar way. Thus, analytical thinking alone is unsuited to comprehend the nature of dynamic typological thinking. Over 200 years ago, J. W. von Goethe, in his Metamorphosis of Plants (1790) and other writings, introduced a dynamic form of typological thinking that has been traditionally misunderstood and misrepresented. I describe in detail Goethe's phenomenological methodology and its contemporary value in understanding morphological patterns in living organisms. Furthermore, contrary to the implications of static typological thinking, dynamic typological thinking is perfectly compatible with evolutionary dynamics and, if rightly understood, can contribute significantly to the still emerging field of evolutionary developmental biology (evo-devo).
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Jingjing Ma
2014-01-01
Full Text Available Community structure is one of the most important properties in social networks. In dynamic networks, there are two conflicting criteria that need to be considered. One is the snapshot quality, which evaluates the quality of the community partitions at the current time step. The other is the temporal cost, which evaluates the difference between communities at different time steps. In this paper, we propose a decomposition-based multiobjective community detection algorithm to simultaneously optimize these two objectives to reveal community structure and its evolution in dynamic networks. It employs the framework of multiobjective evolutionary algorithm based on decomposition to simultaneously optimize the modularity and normalized mutual information, which quantitatively measure the quality of the community partitions and temporal cost, respectively. A local search strategy dealing with the problem-specific knowledge is incorporated to improve the effectiveness of the new algorithm. Experiments on computer-generated and real-world networks demonstrate that the proposed algorithm can not only find community structure and capture community evolution more accurately, but also be steadier than the two compared algorithms.
Ma, Jingjing; Liu, Jie; Ma, Wenping; Gong, Maoguo; Jiao, Licheng
2014-01-01
Community structure is one of the most important properties in social networks. In dynamic networks, there are two conflicting criteria that need to be considered. One is the snapshot quality, which evaluates the quality of the community partitions at the current time step. The other is the temporal cost, which evaluates the difference between communities at different time steps. In this paper, we propose a decomposition-based multiobjective community detection algorithm to simultaneously optimize these two objectives to reveal community structure and its evolution in dynamic networks. It employs the framework of multiobjective evolutionary algorithm based on decomposition to simultaneously optimize the modularity and normalized mutual information, which quantitatively measure the quality of the community partitions and temporal cost, respectively. A local search strategy dealing with the problem-specific knowledge is incorporated to improve the effectiveness of the new algorithm. Experiments on computer-generated and real-world networks demonstrate that the proposed algorithm can not only find community structure and capture community evolution more accurately, but also be steadier than the two compared algorithms.
Minaya, Miguel; Pimentel, Manuel; Mason-Gamer, Roberta; Catalan, Pilar
2013-07-01
The occurrence of Stowaway MITEs and their potential footprints in the grasses was assessed within an explicit phylogenetic framework. An organismal tree was used to analyze the distribution and evolutionary dynamics of these elements and their potential excision footprints in the fourth intron of the β-amylase gene and in other introns of several nuclear genes across the Poaceae. Megablast and discontiguous megablast searches in the Entrez nucleotide database were performed for the β-amylase, blz-1, dmc1, nuc, and xly genes MITEs. These elements and their potential footprints were distributed in introns and intergenic spacers of many other nuclear genes throughout the BEP lineages; however, they were absent in the studied PACCMAD lineages. A plausible underlying dynamic of successive acquisitions and deletions of β-amylase Stowaway MITEs in the temperate grasses could be explained by three alternative hypotheses: (i) a single early acquisition of a palindrome element, similar to Tc1-Mariner, in the fourth intron of the β-amylase gene in the ancestor of the Pooideae, followed by multiple independent losses, (ii) multiple independent acquisitions of MITEs in non-related pooid lineages or (iii) different waves of acquisition of MITEs, followed by multiple losses and horizontal transfers in the temperate grasses. This last hypothesis seems to fit best with the evidence found to date.
Harmon, Luke J.; Blank, Carrine E.
2016-01-01
Cyanobacteria have exerted a profound influence on the progressive oxygenation of Earth. As a complementary approach to examining the geologic record—phylogenomic and trait evolutionary analyses of extant species can lead to new insights. We constructed new phylogenomic trees and analyzed phenotypic trait data using novel phylogenetic comparative methods. We elucidated the dynamics of trait evolution in Cyanobacteria over billion-year timescales, and provide evidence that major geologic events in early Earth’s history have shaped—and been shaped by—evolution in Cyanobacteria. We identify a robust core cyanobacterial phylogeny and a smaller set of taxa that exhibit long-branch attraction artifacts. We estimated the age of nodes and reconstruct the ancestral character states of 43 phenotypic characters. We find high levels of phylogenetic signal for nearly all traits, indicating the phylogeny carries substantial predictive power. The earliest cyanobacterial lineages likely lived in freshwater habitats, had small cell diameters, were benthic or sessile, and possibly epilithic/endolithic with a sheath. We jointly analyzed a subset of 25 binary traits to determine whether rates of trait evolution have shifted over time in conjunction with major geologic events. Phylogenetic comparative analysis reveal an overriding signal of decreasing rates of trait evolution through time. Furthermore, the data suggest two major rate shifts in trait evolution associated with bursts of evolutionary innovation. The first rate shift occurs in the aftermath of the Great Oxidation Event and “Snowball Earth” glaciations and is associated with decrease in the evolutionary rates around 1.8–1.6 Ga. This rate shift seems to indicate the end of a major diversification of cyanobacterial phenotypes–particularly related to traits associated with filamentous morphology, heterocysts and motility in freshwater ecosystems. Another burst appears around the time of the Neoproterozoic
Ross-Gillespie, A; Dumas, Z; Kümmerli, R
2015-01-01
Public goods cooperation is common in microbes, and there is much interest in understanding how such traits evolve. Research in recent years has identified several important factors that shape the evolutionary dynamics of such systems, yet few studies have investigated scenarios involving interactions between multiple public goods. Here, we offer general predictions about the evolutionary trajectories of two public goods traits having positive, negative or neutral regulatory influence on one another's expression, and we report on a test of some of our predictions in the context of Pseudomonas aeruginosa's production of two interlinked iron-scavenging siderophores. First, we confirmed that both pyoverdine and pyochelin siderophores do operate as public goods under appropriate environmental conditions. We then tracked their production in lines experimentally evolved under different iron-limitation regimes known to favour different siderophore expression profiles. Under strong iron limitation, where pyoverdine represses pyochelin, we saw a decline in pyoverdine and a concomitant increase in pyochelin - consistent with expansion of pyoverdine-defective cheats derepressed for pyochelin. Under moderate iron limitation, pyochelin declined - again consistent with an expected cheat invasion scenario - but there was no concomitant shift in pyoverdine because cross-suppression between the traits is unidirectional only. Alternating exposure to strong and moderate iron limitation caused qualitatively similar though lesser shifts compared to the constant-environment regimes. Our results confirm that the regulatory interconnections between public goods traits can significantly modulate the course of evolution, yet also suggest how we can start to predict the impacts such complexities will have on phenotypic divergence and community stability.
Tennessen, Jacob A; Govindarajulu, Rajanikanth; Ashman, Tia-Lynn; Liston, Aaron
2014-12-04
Whole-genome duplications are radical evolutionary events that have driven speciation and adaptation in many taxa. Higher-order polyploids have complex histories often including interspecific hybridization and dynamic genomic changes. This chromosomal reshuffling is poorly understood for most polyploid species, despite their evolutionary and agricultural importance, due to the challenge of distinguishing homologous sequences from each other. Here, we use dense linkage maps generated with targeted sequence capture to improve the diploid strawberry (Fragaria vesca) reference genome and to disentangle the subgenomes of the wild octoploid progenitors of cultivated strawberry, Fragaria virginiana and Fragaria chiloensis. Our novel approach, POLiMAPS (Phylogenetics Of Linkage-Map-Anchored Polyploid Subgenomes), leverages sequence reads to associate informative interhomeolog phylogenetic markers with linkage groups and reference genome positions. In contrast to a widely accepted model, we find that one of the four subgenomes originates with the diploid cytoplasm donor F. vesca, one with the diploid Fragaria iinumae, and two with an unknown ancestor close to F. iinumae. Extensive unidirectional introgression has converted F. iinumae-like subgenomes to be more F. vesca-like, but never the reverse, due either to homoploid hybridization in the F. iinumae-like diploid ancestors or else strong selection spreading F. vesca-like sequence among subgenomes through homeologous exchange. In addition, divergence between homeologous chromosomes has been substantially augmented by interchromosomal rearrangements. Our phylogenetic approach reveals novel aspects of the complicated web of genetic exchanges that occur during polyploid evolution and suggests a path forward for unraveling other agriculturally and ecologically important polyploid genomes.
Sorokin, Valery A; Gelfand, Mikhail S; Artamonova, Irena I
2010-04-01
Clustered regularly interspaced short palindromic repeats (CRISPRs) form a recently characterized type of prokaryotic antiphage defense system. The phage-host interactions involving CRISPRs have been studied in experiments with selected bacterial or archaeal species and, computationally, in completely sequenced genomes. However, these studies do not allow one to take prokaryotic population diversity and phage-host interaction dynamics into account. This gap can be filled by using metagenomic data: in particular, the largest existing data set, generated from the Sorcerer II Global Ocean Sampling expedition. The application of three publicly available CRISPR recognition programs to the Global Ocean metagenome produced a large proportion of false-positive results. To address this problem, a filtering procedure was designed. It resulted in about 200 reliable CRISPR cassettes, which were then studied in detail. The repeat consensuses were clustered into several stable classes that differed from the existing classification. Short fragments of DNA similar to the cassette spacers were more frequently present in the same geographical location than in other locations (P, CRISPR-forming events and reconstructed the likely evolutionary history of cassettes that had common spacers. Metagenomic collections allow for relatively unbiased analysis of phage-host interactions and CRISPR evolution. The results of this study demonstrate that CRISPR cassettes retain the memory of the local virus population at a particular ocean location. CRISPR evolution may be described using a limited vocabulary of elementary events that have a natural biological interpretation.
The effect of network structure on innovation initiation process: an evolutionary dynamics approach
Jafari, Afshin; Zolfagharzadeh, Mohammad Mahdi; Mohammadi, Mehdi
2016-01-01
In this paper we have proposed a basic agent-based model based on evolutionary dynamics for investigating innovation initiation process. In our model we suppose each agent will represent a firm which is interacting with other firms through a given network structure. We consider a two-hit process for presenting a potentially successful innovation in this model and therefore at each time step each firm can be in on of three different stages which are respectively, Ordinary, Innovative, and Successful. We design different experiments in order to investigate how different interaction networks may affect the process of presenting a successful innovation to the market. In this experiments, we use five different network structures, i.e. Erd\\H{o}s and R\\'enyi, Ring Lattice, Small World, Scale-Free and Distance-Based networks. According to the results of the simulations, for less frequent innovations like radical innovation, local structures are showing a better performance comparing to Scale-Free and Erd\\H{o}s and R\\...
Evolutionary dynamics at high latitudes: speciation and extinction in polar marine faunas.
Clarke, Andrew; Crame, J Alistair
2010-11-27
Ecologists have long been fascinated by the flora and fauna of extreme environments. Physiological studies have revealed the extent to which lifestyle is constrained by low temperature but there is as yet no consensus on why the diversity of polar assemblages is so much lower than many tropical assemblages. The evolution of marine faunas at high latitudes has been influenced strongly by oceanic cooling during the Cenozoic and the associated onset of continental glaciations. Glaciation eradicated many shallow-water habitats, especially in the Southern Hemisphere, and the cooling has led to widespread extinction in some groups. While environmental conditions at glacial maxima would have been very different from those existing today, fossil evidence indicates that some lineages extend back well into the Cenozoic. Oscillations of the ice-sheet on Milankovitch frequencies will have periodically eradicated and exposed continental shelf habitat, and a full understanding of evolutionary dynamics at high latitude requires better knowledge of the links between the faunas of the shelf, slope and deep-sea. Molecular techniques to produce phylogenies, coupled with further palaeontological work to root these phylogenies in time, will be essential to further progress.
A Methodological Framework Based on the Dynamic-Evolutionary View of Heritage
Directory of Open Access Journals (Sweden)
Iva Mrak
2013-09-01
Full Text Available The paper describes the shifting perspective from the contemplative view to the dynamic-evolutionary view of heritage and the main characteristics of the resulting multi-criterial decision-aid tool for the evaluation of heritage. With the integration of conservation in planning processes and with opening of the procedures to public participation, there is a need for decision-aid tools that can help increase rationality and transparency in decision-making processes related to planning. By understanding the contemporary view of heritage and the landscape, it is possible to create tools capable of accounting for spatial complexity and the extant cultural, social, historic and economic relations. With this in mind, a specific tool was created that can be used for the analysis, diagnosis, evaluation and monitoring of spatial heritage (registered and under consideration for protection, identifying opportunities, defining strategies for heritage management processes, and in the creation and evaluation of development and management scenarios. The paper illustrates a shift in the consideration of heritage in spatial planning and presents an application of the developed model in a case study.
DEFF Research Database (Denmark)
Hansen, Sara Krogh; Vestergaard, Mikkel; Thøgersen, Lea;
2014-01-01
We present a method to calculate 31P solid-state NMR spectra based on the dynamic input from extended molecular dynamics (MD) simulations. The dynamic information confered by MD simulations is much more comprehensive than the information provided by traditional NMR dynamics models based on......, for example, order parameters. Therefore, valuable insight into the dynamics of biomolecules may be achieved by the present method. We have applied this method to study the dynamics of lipid bilayers containing the antimicrobial peptide alamethicin, and we show that the calculated 31P spectra obtained...
Vrancken, Bram; Rambaut, Andrew; Suchard, Marc A; Drummond, Alexei; Baele, Guy; Derdelinckx, Inge; Van Wijngaerden, Eric; Vandamme, Anne-Mieke; Van Laethem, Kristel; Lemey, Philippe
2014-04-01
Transmission lies at the interface of human immunodeficiency virus type 1 (HIV-1) evolution within and among hosts and separates distinct selective pressures that impose differences in both the mode of diversification and the tempo of evolution. In the absence of comprehensive direct comparative analyses of the evolutionary processes at different biological scales, our understanding of how fast within-host HIV-1 evolutionary rates translate to lower rates at the between host level remains incomplete. Here, we address this by analyzing pol and env data from a large HIV-1 subtype C transmission chain for which both the timing and the direction is known for most transmission events. To this purpose, we develop a new transmission model in a Bayesian genealogical inference framework and demonstrate how to constrain the viral evolutionary history to be compatible with the transmission history while simultaneously inferring the within-host evolutionary and population dynamics. We show that accommodating a transmission bottleneck affords the best fit our data, but the sparse within-host HIV-1 sampling prevents accurate quantification of the concomitant loss in genetic diversity. We draw inference under the transmission model to estimate HIV-1 evolutionary rates among epidemiologically-related patients and demonstrate that they lie in between fast intra-host rates and lower rates among epidemiologically unrelated individuals infected with HIV subtype C. Using a new molecular clock approach, we quantify and find support for a lower evolutionary rate along branches that accommodate a transmission event or branches that represent the entire backbone of transmitted lineages in our transmission history. Finally, we recover the rate differences at the different biological scales for both synonymous and non-synonymous substitution rates, which is only compatible with the 'store and retrieve' hypothesis positing that viruses stored early in latently infected cells preferentially
Directory of Open Access Journals (Sweden)
Bram Vrancken
2014-04-01
Full Text Available Transmission lies at the interface of human immunodeficiency virus type 1 (HIV-1 evolution within and among hosts and separates distinct selective pressures that impose differences in both the mode of diversification and the tempo of evolution. In the absence of comprehensive direct comparative analyses of the evolutionary processes at different biological scales, our understanding of how fast within-host HIV-1 evolutionary rates translate to lower rates at the between host level remains incomplete. Here, we address this by analyzing pol and env data from a large HIV-1 subtype C transmission chain for which both the timing and the direction is known for most transmission events. To this purpose, we develop a new transmission model in a Bayesian genealogical inference framework and demonstrate how to constrain the viral evolutionary history to be compatible with the transmission history while simultaneously inferring the within-host evolutionary and population dynamics. We show that accommodating a transmission bottleneck affords the best fit our data, but the sparse within-host HIV-1 sampling prevents accurate quantification of the concomitant loss in genetic diversity. We draw inference under the transmission model to estimate HIV-1 evolutionary rates among epidemiologically-related patients and demonstrate that they lie in between fast intra-host rates and lower rates among epidemiologically unrelated individuals infected with HIV subtype C. Using a new molecular clock approach, we quantify and find support for a lower evolutionary rate along branches that accommodate a transmission event or branches that represent the entire backbone of transmitted lineages in our transmission history. Finally, we recover the rate differences at the different biological scales for both synonymous and non-synonymous substitution rates, which is only compatible with the 'store and retrieve' hypothesis positing that viruses stored early in latently infected
Biopolymers under large external forces and mean-field RNA virus evolutionary dynamics
Ahsan, Syed Amir
The modeling of the mechanical response of single-molecules of DNA and RNA under large external forces through statistical mechanical methods is central to this thesis with a small portion devoted to modeling the evolutionary dynamics of positive-sense single-stranded RNA viruses. In order to develop and test models of biopolymer mechanics and illuminate the mechanisms underlying biological processes where biopolymers undergo changes in energy on the order of the thermal energy, , entails measuring forces and lengths on the scale of piconewtons (pN) and nanometers (nm), respectively. A capacity achieved in the past two decades at the single-molecule level through the development of micromanipulation techniques such as magnetic and optical tweezers, atomic force microscopy, coupled with advances in micro- and nanofabrication. The statistical mechanical models of biopolymers developed in this dissertation are dependent upon and the outcome of these advancements and resulting experiments. The dissertation begins in chapter 1 with an introduction to the structure and thermodynamics of DNA and RNA, highlighting the importance and effectiveness of simple, two-state models in their description as a prelude to the emergence of two-state models in the research manuscripts. In chapter 2 the standard models of the elasticity of polymers and of a polymer gel are reviewed, characterizing the continuum and mean-field models, including the scaling behavior of DNA in confined spaces. The research manuscript presented in the last section of chapter 2 (section 2.5), subsequent to a review of a Flory gel and in contrast to it, is a model of the elasticity of RNA as a gel, with viral RNA illustrating an instance of such a network, and shown to exhibit anomalous elastic behavior, a negative Poisson ratio, and capable of facilitating viral RNA encapsidation with further context provided in section 5.1. In chapter 3 the experimental methods and behavior of DNA and RNA under mechanical
Black, Allison; Breyta, Rachel; Bedford, Trevor; Kurath, Gael
2016-01-01
Infectious hematopoietic necrosis virus (IHNV) is a negative-sense RNA virus that infects wild and cultured salmonids throughout the Pacific Coastal United States and Canada, from California to Alaska. Although infection of adult fish is usually asymptomatic, juvenile infections can result in high mortality events that impact salmon hatchery programs and commercial aquaculture. We used epidemiological case data and genetic sequence data from a 303 nt portion of the viral glycoprotein gene to study the evolutionary dynamics of U genogroup IHNV in the Pacific Northwestern United States from 1971 to 2013. We identified 114 unique genotypes among 1,219 U genogroup IHNV isolates representing 619 virus detection events. We found evidence for two previously unidentified, broad subgroups within the U genogroup, which we designated ‘UC’ and ‘UP’. Epidemiologic records indicated that UP viruses were detected more frequently in sockeye salmon (Oncorhynchus nerka) and in coastal waters of Washington and Oregon, whereas UC viruses were detected primarily in Chinook salmon (Oncorhynchus tshawytscha) and steelhead trout (Oncorhynchus mykiss) in the Columbia River Basin, which is a large, complex watershed extending throughout much of interior Washington, Oregon, and Idaho. These findings were supported by phylogenetic analysis and by FST. Ancestral state reconstruction indicated that early UC viruses in the Columbia River Basin initially infected sockeye salmon but then emerged via host shifts into Chinook salmon and steelhead trout sometime during the 1980s. We postulate that the development of these subgroups within U genogroup was driven by selection pressure for viral adaptation to Chinook salmon and steelhead trout within the Columbia River Basin.
Evolutionary Dynamics of the Cellulose Synthase Gene Superfamily in Grasses1[OPEN
Schwerdt, Julian G.; Wright, Frank; Oehme, Daniel; Wagner, John M.; Shirley, Neil J.; Burton, Rachel A.; Schreiber, Miriam; Zimmer, Jochen; Marshall, David F.; Waugh, Robbie; Fincher, Geoffrey B.
2015-01-01
Phylogenetic analyses of cellulose synthase (CesA) and cellulose synthase-like (Csl) families from the cellulose synthase gene superfamily were used to reconstruct their evolutionary origins and selection histories. Counterintuitively, genes encoding primary cell wall CesAs have undergone extensive expansion and diversification following an ancestral duplication from a secondary cell wall-associated CesA. Selection pressure across entire CesA and Csl clades appears to be low, but this conceals considerable variation within individual clades. Genes in the CslF clade are of particular interest because some mediate the synthesis of (1,3;1,4)-β-glucan, a polysaccharide characteristic of the evolutionarily successful grasses that is not widely distributed elsewhere in the plant kingdom. The phylogeny suggests that duplication of either CslF6 and/or CslF7 produced the ancestor of a highly conserved cluster of CslF genes that remain located in syntenic regions of all the grass genomes examined. A CslF6-specific insert encoding approximately 55 amino acid residues has subsequently been incorporated into the gene, or possibly lost from other CslFs, and the CslF7 clade has undergone a significant long-term shift in selection pressure. Homology modeling and molecular dynamics of the CslF6 protein were used to define the three-dimensional dispositions of individual amino acids that are subject to strong ongoing selection, together with the position of the conserved 55-amino acid insert that is known to influence the amounts and fine structures of (1,3;1,4)-β-glucans synthesized. These wall polysaccharides are attracting renewed interest because of their central roles as sources of dietary fiber in human health and for the generation of renewable liquid biofuels. PMID:25999407
Evolutionary dynamics of the Ty3/gypsy LTR retrotransposons in the genome of Anopheles gambiae.
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Jose Manuel C Tubio
Full Text Available Ty3/gypsy elements represent one of the most abundant and diverse LTR-retrotransposon (LTRr groups in the Anopheles gambiae genome, but their evolutionary dynamics have not been explored in detail. Here, we conduct an in silico analysis of the distribution and abundance of the full complement of 1045 copies in the updated AgamP3 assembly. Chromosomal distribution of Ty3/gypsy elements is inversely related to arm length, with densities being greatest on the X, and greater on the short versus long arms of both autosomes. Taking into account the different heterochromatic and euchromatic compartments of the genome, our data suggest that the relative abundance of Ty3/gypsy LTRrs along each chromosome arm is determined mainly by the different proportions of heterochromatin, particularly pericentric heterochromatin, relative to total arm length. Additionally, the breakpoint regions of chromosomal inversion 2La appears to be a haven for LTRrs. These elements are underrepresented more than 7-fold in euchromatin, where 33% of the Ty3/gypsy copies are associated with genes. The euchromatin on chromosome 3R shows a faster turnover rate of Ty3/gypsy elements, characterized by a deficit of proviral sequences and the lowest average sequence divergence of any autosomal region analyzed in this study. This probably reflects a principal role of purifying selection against insertion for the preservation of longer conserved syntenyc blocks with adaptive importance located in 3R. Although some Ty3/gypsy LTRrs show evidence of recent activity, an important fraction are inactive remnants of relatively ancient insertions apparently subject to genetic drift. Consistent with these computational predictions, an analysis of the occupancy rate of putatively older insertions in natural populations suggested that the degenerate copies have been fixed across the species range in this mosquito, and also are shared with the sibling species Anopheles arabiensis.
Evolutionary games and population dynamics: maintenance of cooperation in public goods games
Hauert, Christoph; Holmes, Miranda; Doebeli, Michael
2006-01-01
The emergence and abundance of cooperation in nature poses a tenacious and challenging puzzle to evolutionary biology. Cooperative behaviour seems to contradict Darwinian evolution because altruistic individuals increase the fitness of other members of the population at a cost to themselves. Thus, in the absence of supporting mechanisms, cooperation should decrease and vanish, as predicted by classical models for cooperation in evolutionary game theory, such as the Prisoner's Dilemma and publ...
Epidemiological and Evolutionary Dynamics of Influenza B Viruses in Malaysia, 2012-2014
Pang, Yong Kek; Chan, Kok Gan; Hanafi, Nik Sherina; Kamarulzaman, Adeeba; Tee, Kok Keng
2015-01-01
Epidemiological and evolutionary dynamics of influenza B Victoria and Yamagata lineages remained poorly understood in the tropical Southeast Asia region, despite causing seasonal outbreaks worldwide. From 2012–2014, nasopharyngeal swab samples collected from outpatients experiencing acute upper respiratory tract infection symptoms in Kuala Lumpur, Malaysia, were screened for influenza viruses using a multiplex RT-PCR assay. Among 2,010/3,935 (51.1%) patients infected with at least one respiratory virus, 287 (14.3%) and 183 (9.1%) samples were tested positive for influenza A and B viruses, respectively. Influenza-positive cases correlate significantly with meteorological factors—total amount of rainfall, relative humidity, number of rain days, ground temperature and particulate matter (PM10). Phylogenetic reconstruction of haemagglutinin (HA) gene from 168 influenza B viruses grouped them into Yamagata Clade 3 (65, 38.7%), Yamagata Clade 2 (48, 28.6%) and Victoria Clade 1 (55, 32.7%). With neuraminidase (NA) phylogeny, 30 intra-clade (29 within Yamagata Clade 3, 1 within Victoria Clade 1) and 1 inter-clade (Yamagata Clade 2-HA/Yamagata Clade 3-NA) reassortants were identified. Study of virus temporal dynamics revealed a lineage shift from Victoria to Yamagata (2012–2013), and a clade shift from Yamagata Clade 2 to Clade 3 (2013–2014). Yamagata Clade 3 predominating in 2014 consisted of intra-clade reassortants that were closely related to a recent WHO vaccine candidate strain (B/Phuket/3073/2013), with the reassortment event occurred approximately 2 years ago based on Bayesian molecular clock estimation. Malaysian Victoria Clade 1 viruses carried H274Y substitution in the active site of neuraminidase, which confers resistance to oseltamivir. Statistical analyses on clinical and demographic data showed Yamagata-infected patients were older and more likely to experience headache while Victoria-infected patients were more likely to experience nasal congestion
Epidemiological and Evolutionary Dynamics of Influenza B Viruses in Malaysia, 2012-2014.
Directory of Open Access Journals (Sweden)
Xiang Yong Oong
Full Text Available Epidemiological and evolutionary dynamics of influenza B Victoria and Yamagata lineages remained poorly understood in the tropical Southeast Asia region, despite causing seasonal outbreaks worldwide. From 2012-2014, nasopharyngeal swab samples collected from outpatients experiencing acute upper respiratory tract infection symptoms in Kuala Lumpur, Malaysia, were screened for influenza viruses using a multiplex RT-PCR assay. Among 2,010/3,935 (51.1% patients infected with at least one respiratory virus, 287 (14.3% and 183 (9.1% samples were tested positive for influenza A and B viruses, respectively. Influenza-positive cases correlate significantly with meteorological factors-total amount of rainfall, relative humidity, number of rain days, ground temperature and particulate matter (PM10. Phylogenetic reconstruction of haemagglutinin (HA gene from 168 influenza B viruses grouped them into Yamagata Clade 3 (65, 38.7%, Yamagata Clade 2 (48, 28.6% and Victoria Clade 1 (55, 32.7%. With neuraminidase (NA phylogeny, 30 intra-clade (29 within Yamagata Clade 3, 1 within Victoria Clade 1 and 1 inter-clade (Yamagata Clade 2-HA/Yamagata Clade 3-NA reassortants were identified. Study of virus temporal dynamics revealed a lineage shift from Victoria to Yamagata (2012-2013, and a clade shift from Yamagata Clade 2 to Clade 3 (2013-2014. Yamagata Clade 3 predominating in 2014 consisted of intra-clade reassortants that were closely related to a recent WHO vaccine candidate strain (B/Phuket/3073/2013, with the reassortment event occurred approximately 2 years ago based on Bayesian molecular clock estimation. Malaysian Victoria Clade 1 viruses carried H274Y substitution in the active site of neuraminidase, which confers resistance to oseltamivir. Statistical analyses on clinical and demographic data showed Yamagata-infected patients were older and more likely to experience headache while Victoria-infected patients were more likely to experience nasal congestion and
Evolutionary dynamics of the most populated genotype on rugged fitness landscapes
Jain, Kavita
2007-09-01
We consider an asexual population evolving on rugged fitness landscapes which are defined on the multidimensional genotypic space and have many local optima. We track the most populated genotype as it changes when the population jumps from a fitness peak to a better one during the process of adaptation. This is done using the dynamics of the shell model which is a simplified version of the quasispecies model for infinite populations and standard Wright-Fisher dynamics for large finite populations. We show that the population fraction of a genotype obtained within the quasispecies model and the shell model match for fit genotypes and at short times, but the dynamics of the two models are identical for questions related to the most populated genotype. We calculate exactly several properties of the jumps in infinite populations, some of which were obtained numerically in previous works. We also present our preliminary simulation results for finite populations. In particular, we measure the jump distribution in time and find that it decays as t-2 as in the quasispecies problem.
Directory of Open Access Journals (Sweden)
José Alexandre F. Diniz-Filho
2013-10-01
Full Text Available Macroecology focuses on ecological questions at broad spatial and temporal scales, providing a statistical description of patterns in species abundance, distribution and diversity. More recently, historical components of these patterns have begun to be investigated more deeply. We tentatively refer to the practice of explicitly taking species history into account, both analytically and conceptually, as ‘evolutionary macroecology’. We discuss how the evolutionary dimension can be incorporated into macroecology through two orthogonal and complementary data types: fossils and phylogenies. Research traditions dealing with these data have developed more‐or‐less independently over the last 20–30 years, but merging them will help elucidate the historical components of diversity gradients and the evolutionary dynamics of species’ traits. Here we highlight conceptual and methodological advances in merging these two research traditions and review the viewpoints and toolboxes that can, in combination, help address patterns and unveil processes at temporal and spatial macro‐scales.
Dynamic simulation of flash drums using rigorous physical property calculations
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F. M. Gonçalves
2007-06-01
Full Text Available The dynamics of flash drums is simulated using a formulation adequate for phase modeling with equations of state (EOS. The energy and mass balances are written as differential equations for the internal energy and the number of moles of each species. The algebraic equations of the model, solved at each time step, are those of a flash with specified internal energy, volume and mole numbers (UVN flash. A new aspect of our dynamic simulations is the use of direct iterations in phase volumes (instead of pressure for solving the algebraic equations. It was also found that an iterative procedure previously suggested in the literature for UVN flashes becomes unreliable close to phase boundaries and a new alternative is proposed. Another unusual aspect of this work is that the model expressions, including the physical properties and their analytical derivatives, were quickly implemented using computer algebra.
Calculated pKa Variations Expose Dynamic Allosteric Communication Networks.
Lang, Eric J M; Heyes, Logan C; Jameson, Geoffrey B; Parker, Emily J
2016-02-17
Allosteric regulation of protein function, the process by which binding of an effector molecule provokes a functional response from a distal site, is critical for metabolic pathways. Yet, the way the allosteric signal is communicated remains elusive, especially in dynamic, entropically driven regulation mechanisms for which no major conformational changes are observed. To identify these dynamic allosteric communication networks, we have developed an approach that monitors the pKa variations of ionizable residues over the course of molecular dynamics simulations performed in the presence and absence of an allosteric regulator. As the pKa of ionizable residues depends on their environment, it represents a simple metric to monitor changes in several complex factors induced by binding an allosteric effector. These factors include Coulombic interactions, hydrogen bonding, and solvation, as well as backbone motions and side chain fluctuations. The predictions that can be made with this method concerning the roles of ionizable residues for allosteric communication can then be easily tested experimentally by changing the working pH of the protein or performing single point mutations. To demonstrate the method's validity, we have applied this approach to the subtle dynamic regulation mechanism observed for Neisseria meningitidis 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase, the first enzyme of aromatic biosynthesis. We were able to identify key communication pathways linking the allosteric binding site to the active site of the enzyme and to validate these findings experimentally by reestablishing the catalytic activity of allosterically inhibited enzyme via modulation of the working pH, without compromising the binding affinity of the allosteric regulator.
Development of a dynamic calculation tool forsimulation of ditching
Pilorget, Marc
2011-01-01
The present document is the final master thesis report written by Marc PILORGET,student at SUPAERO (home institution) and KTH (Royal Institute of Technology,Exchange University). This six months internship was done at DASSAULT AVIATION(Airframe engineering department) based in Saint-Cloud, France. It spanned from the 5thof July to the 23rd of December. The thesis work aims at developing an SPH (SmoothParticle Hydrodynamics) calculation method for ditching and implementing it in the finiteelem...
Calculations of the dynamic dipole polarizabilities for the Li+ ion
Zhang, Yong-Hui; Tang, Li-Yan; Zhang, Xian-Zhou; Shi, Ting-Yun
2016-10-01
The B-spline configuration-interaction method is applied to the investigations of dynamic dipole polarizabilities for the four lowest triplet states (2 3S, 33S, 23P, and 33P) of the Li+ ion. The accurate energies for the triplet states of n 3S, n 3P, and n 3D, the dipole oscillator strengths for 23S(33S) → n 3P, 23P(33P) → n 3S, and 23P(33P) → n 3D transitions, with the main quantum number n up to 10 are tabulated for references. The dynamic dipole polarizabilities for the four triplet states under a wide range of photon energy are also listed, which provide input data for analyzing the Stark shift of the Li+ ion. Furthermore, the tune-out wavelengths in the range from 100 nm to 1.2 μm for the four triplet states, and the magic wavelengths in the range from 100 nm to 600 nm for the 23S → 33S, 23S → 23P, and 23S → 33P transitions are determined accurately for the experimental design of the Li+ ion. Project supported by the National Basic Research Program of China (Grant No. 2012CB821305) and the National Natural Science Foundation of China (Grant Nos. 11474319, 11274348, and 91536102).
DEFF Research Database (Denmark)
Neumann, Frank; Witt, Carsten
2015-01-01
combinatorial optimization problem, namely makespan scheduling. We study the model of a strong adversary which is allowed to change one job at regular intervals. Furthermore, we investigate the setting of random changes. Our results show that randomized local search and a simple evolutionary algorithm are very...
DYNAMICS FOR VORTICES OF AN EVOLUTIONARY GINZBURG-LANDAU EQUATIONS IN 3 DIMENSIONS
Institute of Scientific and Technical Information of China (English)
刘祖汉
2002-01-01
This paper studies the asymptotic behavior of solutions to an evolutionary Ginzburg-Landau equation in 3 dimensions. It is shown that the motion of the Ginzburg-Landau vortex curves is the flow by its curvature. Away from the vortices, the author uses some measure theoretic arguments used by F. H. Lin in [16] to show the strong convergence of solutions.
Measuring telomere length and telomere dynamics in evolutionary biology and ecology
Nussey, Daniel H.; Baird, Duncan; Barrett, Emma; Boner, Winnie; Fairlie, Jennifer; Gemmell, Neil; Hartmann, Nils; Horn, Thorsten; Haussmann, Mark; Olsson, Mats; Turbill, Chris; Verhulst, Simon; Zahn, Sandrine; Monaghan, Pat
2014-01-01
Telomeres play a fundamental role in the protection of chromosomal DNA and in the regulation of cellular senescence. Recent work in human epidemiology and evolutionary ecology suggests adult telomere length (TL) may reflect past physiological stress and predict subsequent morbidity and mortality, in
DEFF Research Database (Denmark)
Tian, Yihui; Govindan, Kannan; Zhu, Qinghua
2014-01-01
In this study, a system dynamics (SD) model is developed to guide the subsidy policies to promote the diffusion of green supply chain management (GSCM) in China. The relationships of stakeholders such as government, enterprises and consumers are analyzed through evolutionary game theory. Finally......, the GSCM diffusion process is simulated by the model with a case study on Chinese automotive manufacturing industry. The results show that the subsidies for manufacturers are better than that for consumers to promote GSCM diffusion, and the environmental awareness is another influential key factor. © 2014...
Molecular-dynamics calculation of the vacancy heat of transport
Energy Technology Data Exchange (ETDEWEB)
Schelling, Patrick K.; Ernotte, Jacques; Shokeen, Lalit; Tucker, William C. [Advanced Material Processing and Analysis Center and Department of Physics, University of Central Florida, 4000 Central Florida Blvd., Orlando, Florida 32816 (United States); Woods Halley, J. [Department of Physics, University of Minnesota, 116 Church Street SE, Minneapolis, Minnesota 555455 (United States)
2014-07-14
We apply the recently developed constrained-dynamics method to elucidate the thermodiffusion of vacancies in a single-component material. The derivation and assumptions used in the method are clearly explained. Next, the method is applied to compute the reduced heat of transport Q{sub v}{sup *}−h{sub fv} for vacancies in a single-component material. Results from simulations using three different Morse potentials, with one providing an approximate description of Au, and an embedded-atom model potential for Ni are presented. It is found that the reduced heat of transport Q{sub v}{sup *}−h{sub fv} may take either positive or negative values depending on the potential parameters and exhibits some dependence on temperature. It is also found that Q{sub v}{sup *}−h{sub fv} may be correlated with the activation entropy. The results are discussed in comparison with experimental and previous simulation results.
The calculation of robot dynamics using articulated-body inertias
Featherstone, R.
1983-05-01
This paper describes a new method for calculating the acceleration of a robot in response to given actuator forces. The method is applicable to open-loop kinematic chains containing revolute and prismatic joints. The algorithm is based on recursive formulas involving quantities called articulated-body inertias, which represent the inertia properties of collections of rigid bodies connected together by joints allowing constrained relative motion between the bodies. A new, matrix-based notation is introduced to represent articulated-body inertias and other spatial quantities. This notation is used to develop the algorithm, and results in a compact representation of the equations. The new algorithm has a computational requirement that varies linearly with the number of joints, and its efficiency is compared with other published algorithms.
Body drop into a fluid tank and dynamic loads calculation
Directory of Open Access Journals (Sweden)
Komarov Aleksandr Andreevich
2014-05-01
Full Text Available The theory of a body striking a fluid began intensively developing due to the tasks of hydroplanes landing. For the recent years the study of a stroke and submersion of bodies into fluid became even more current. We face them in the process of strength calculation of ship hulls and other structures in modern technology. These tasks solution represents great mathematical difficulty even in case of the mentioned simplifications. These difficulties emerge due to the unsteady character of fluid motion in case of body submersion, and also jet and spray phenomena, which lead to discontinuous motions. On the basis of G.V. Logvinovich’s concept the problem of loads determination with consideration for air gap is solved for both a body and reservoir enclosing structures when a body falls into a fluid. Numerical method is based on the decay of an arbitrary discontinuity.
Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm
Darve, Eric; Wilson, Micahel A.; Pohorille, Andrew
2000-01-01
One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous
A Brownian Dynamics Approach to ESR Line Shape Calculations
Wright, Matthew P.
The work presented in this thesis uses a Monte Carlo technique to simulate spectra for 14N spin-labels and 15N spin labels. The algorithm presented here also has the capability to produce simulated spectra for any admixture of 14N and 15N. The algorithm makes use of `iterative loops' to model Brownian rotational diffusion and for the repeated evaluation of the spectral correlation function (relaxation function). The method described in this work starts with a derivation of an angular dependent "Spin Hamiltonian" that when diagonalized yields orientation dependent eigenvalues. The resulting eigenvalue equations are later used to calculate the energy trajectories of a nitroxide spin-label undergoing rotational diffusion. The energy trajectories are then used to evaluate the relaxation function. The absorption spectrum is obtained by applying a Fourier transform to the relaxation function. However, the application of the Fourier transform to the relaxation function produces "leakage" effects that manifest as spurious peaks in the first derivative spectrum. To counter "leakage" effects a data windowing function was applied to the relaxation function prior to the Fourier transform. In order to test the accuracy of this algorithm, simulated spectra for 14N, and 15N spin labels diffusing in a glycerol-water mixture as well as a 14N-15N admixture diffusing in the same solvent were produced and compared to experimental spectra. An attempt to quantify the level of agreement was made by calculating the mean square residual of the simulated and experimental spectra. The main spectral features were reproduced with reasonable fidelity by the simulated spectra.
Directory of Open Access Journals (Sweden)
de la Chaux Nicole
2009-08-01
Full Text Available Abstract Background Roo is the most abundant retrotransposon in the fruit fly Drosophila melanogaster. Its evolutionary origins and dynamics are thus of special interest for understanding the evolutionary history of Drosophila genome organization. We here study the phylogenetic distribution and evolution of roo, and its highly diverged relative rooA in 12 completely sequenced genomes of the genus Drosophila. Results We identify a total of 164 roo copies, 57 of which were previously unidentified copies that occur in 9 of the 12 genomes. Additionally we find 66 rooA copies in four genomes and remnants of this element in two additional genomes. We further increased the number of elements by searching for individual roo/rooA sequence domains. Most of our roo and rooA elements have been recently inserted. Most elements within a genome are highly similar. A comparison of the phylogenetic tree of our roo and rooA elements shows that the split between roo and rooA took place early in Drosophila evolution. Furthermore there is one incongruency between the species tree and the phylogenetic tree of the roo element. This incongruency regards the placement of elements from D. mojavensis, which are more closely related to D. melanogaster than elements from D. willistoni. Conclusion Within genomes, the evolutionary dynamics of roo and rooA range from recent transpositional activity to slow decay and extinction. Among genomes, the balance of phylogenetic evidence, sequence divergence distribution, and the occurrence of solo-LTR elements suggests an origin of roo/rooA within the Drosophila clade. We discuss the possibility of a horizontal gene transfer of roo within this clade.
Evolutionary dynamics of human autoimmune disease genes and malfunctioned immunological genes
Directory of Open Access Journals (Sweden)
Podder Soumita
2012-01-01
Full Text Available Abstract Background One of the main issues of molecular evolution is to divulge the principles in dictating the evolutionary rate differences among various gene classes. Immunological genes have received considerable attention in evolutionary biology as candidates for local adaptation and for studying functionally important polymorphisms. The normal structure and function of immunological genes will be distorted when they experience mutations leading to immunological dysfunctions. Results Here, we examined the fundamental differences between the genes which on mutation give rise to autoimmune or other immune system related diseases and the immunological genes that do not cause any disease phenotypes. Although the disease genes examined are analogous to non-disease genes in product, expression, function, and pathway affiliation, a statistically significant decrease in evolutionary rate has been found in autoimmune disease genes relative to all other immune related diseases and non-disease genes. Possible ways of accumulation of mutation in the three steps of the central dogma (DNA-mRNA-Protein have been studied to trace the mutational effects predisposed to disease consequence and acquiring higher selection pressure. Principal Component Analysis and Multivariate Regression Analysis have established the predominant role of single nucleotide polymorphisms in guiding the evolutionary rate of immunological disease and non-disease genes followed by m-RNA abundance, paralogs number, fraction of phosphorylation residue, alternatively spliced exon, protein residue burial and protein disorder. Conclusions Our study provides an empirical insight into the etiology of autoimmune disease genes and other immunological diseases. The immediate utility of our study is to help in disease gene identification and may also help in medicinal improvement of immune related disease.
Dynamic selective environments and evolutionary traps in human-dominated landscapes.
Rodewald, Amanda D; Shustack, Daniel P; Jones, Todd M
2011-09-01
Human activities can alter selective environments in ways that can reduce the usefulness of certain ornamental traits as honest signals of individual quality and, in some cases, may create evolutionary traps, where rapid changes in selective environments result in maladaptive behavioral decisions. Using the sexually dichromatic, socially monogamous Northern Cardinal (Cardinalis cardinalis) as a model, we hypothesized that urbanization would erode the relationship between plumage coloration and reproductive success. Because the exotic Amur honeysuckle (Lonicera maackii) provides carotenoids, is a preferred habitat attribute, and increases vulnerability to nest predation, we predicted the presence of an evolutionary trap, whereby the brightest males would achieve the lowest reproductive success. Working at 14 forests in Ohio, USA, 2006-2008, we measured plumage color, monitored reproduction, and quantified habitat within territories. In rural landscapes, the brightest males bred earliest in the season and secured more preferred territories; however, annual reproduction declined with plumage brightness. Coloration of urban males was not associated with territory attributes or reproduction. Female redness across all landscapes was negatively related to reproduction. Poor reproductive performance of otherwise higher-quality males probably resulted from preferences for honeysuckle, which reduces annual reproduction when used as a nesting substrate early in the season. In this way, exotic shrubs prompted an evolutionary trap that was avoided in urban forests where anthropogenic resources disassociated male color and reproductive phenology and success. Our study illustrates how modified selective environments in human-dominated landscapes might shape microevolutionary processes in wild bird populations.
Calado, L L; Bertollo, L A C; Cioffi, M B; Costa, G W W F; Jacobina, U P; Molina, W F
2014-11-27
Several chromosomal features of Gerreidae fish have been found to be conserved. In this group, it is unclear whether the high degree of chromosomal stasis is maintained when analyzing more dynamic regions of chromosomes, such as rDNA sites that generally show a higher level of variability. Thus, cytogenetic analyses were performed on 3 Atlantic species of the genus Eucinostomus using conventional banding (C-banding, Ag-NOR), AT- and GC-specific fluorochromes, and fluorescence in situ hybridization mapping of telomeric sequences and 5S and 18S rDNA sites. The results showed that although the karyotypical macrostructure of these species is similar (2n = 48 chromosomes, simple Ag-NORs seemingly located on homeologous chromosomes and centromeric heterochromatin pattern), there are differences in the positions of rDNA subunits 5S and 18S. Thus, the ribosomal sites have demonstrated to be effective cytotaxonomic markers in Eucinostomus, presenting a different evolutionary dynamics in relation to other chromosomal regions and allowing access to important evolutionary changes in this group.
DEFF Research Database (Denmark)
Sørensen, Jesper; Hamelberg, Donald; McCammon, J. Andrew
experimental results have helped to explain this aberrant behavior of TTR, however, structural insights of the amyloidgenic process are still lacking. Therefore, we have used all-atom molecular dynamics simulation and free energy calculations to study the initial phase of this process. We have calculated...... the free energy changes of the initial tetramer dissociation under different conditions and in the presence of thyroxine....
C.H. Hommes; M.I. Ochea
2010-01-01
This paper investigates, by means of simple, three and four strategy games, the occurrence of periodic and chaotic behaviour in a smooth version of the Best Response Dynamics, the Logit Dynamics. The main finding is that, unlike Replicator Dynamics, generic Hopf bifurcation and thus, stable limit cy
Dynamical mean field theory-based electronic structure calculations for correlated materials.
Biermann, Silke
2014-01-01
We give an introduction to dynamical mean field approaches to correlated materials. Starting from the concept of electronic correlation, we explain why a theoretical description of correlations in spectroscopic properties needs to go beyond the single-particle picture of band theory.We discuss the main ideas of dynamical mean field theory and its use within realistic electronic structure calculations, illustrated by examples of transition metals, transition metal oxides, and rare-earth compounds. Finally, we summarise recent progress on the calculation of effective Hubbard interactions and the description of dynamical screening effects in solids.
Multi-Loop Calculations of Anomalous Exponents in the Models of Critical Dynamics
Directory of Open Access Journals (Sweden)
Adzhemyan L. Ts.
2016-01-01
Full Text Available The Renormalization group method (RG is applied to the investigation of the E model of critical dynamics, which describes the transition from the normal to the superfluid phase in He4. The technique “Sector decomposition” with R’ operation is used for the calculation of the Feynman diagrams. The RG functions, critical exponents and critical dynamical exponent z, which determines the growth of the relaxation time near the critical point, have been calculated in the two-loop approximation in the framework of ε-expansion. The relevance of a fixed point for helium, where the dynamic scaling is weakly violated, is briefly discussed.
Precise integration method without inverse matrix calculation for structural dynamic equations
Institute of Scientific and Technical Information of China (English)
Wang Mengfu; F. T. K. Au
2007-01-01
The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.
An, Gary C
2010-01-01
The greatest challenge facing the biomedical research community is the effective translation of basic mechanistic knowledge into clinically effective therapeutics. This challenge is most evident in attempts to understand and modulate "systems" processes/disorders, such as sepsis, cancer, and wound healing. Formulating an investigatory strategy for these issues requires the recognition that these are dynamic processes. Representation of the dynamic behavior of biological systems can aid in the investigation of complex pathophysiological processes by augmenting existing discovery procedures by integrating disparate information sources and knowledge. This approach is termed Translational Systems Biology. Focusing on the development of computational models capturing the behavior of mechanistic hypotheses provides a tool that bridges gaps in the understanding of a disease process by visualizing "thought experiments" to fill those gaps. Agent-based modeling is a computational method particularly well suited to the translation of mechanistic knowledge into a computational framework. Utilizing agent-based models as a means of dynamic hypothesis representation will be a vital means of describing, communicating, and integrating community-wide knowledge. The transparent representation of hypotheses in this dynamic fashion can form the basis of "knowledge ecologies," where selection between competing hypotheses will apply an evolutionary paradigm to the development of community knowledge.
Hapuarachchi, Hapuarachchige Chanditha; Koo, Carmen; Kek, Relus; Xu, Helen; Lai, Yee Ling; Liu, Lilac; Kok, Suet Yheng; Shi, Yuan; Chuen, Raphael Lee Tze; Lee, Kim-Sung; Maurer-Stroh, Sebastian; Ng, Lee Ching
2016-01-01
Dengue virus (DENV) is currently the most prevalent mosquito-borne viral pathogen. DENVs naturally exist as highly heterogeneous populations. Even though the descriptions on DENV diversity are plentiful, only a few studies have narrated the dynamics of intra-epidemic virus diversity at a fine scale. Such accounts are important to decipher the reciprocal relationship between viral evolutionary dynamics and disease transmission that shape dengue epidemiology. In the current study, we present a micro-scale genetic analysis of a monophyletic lineage of DENV-1 genotype III (epidemic lineage) detected from November 2012 to May 2014. The lineage was involved in an unprecedented dengue epidemic in Singapore during 2013-2014. Our findings showed that the epidemic lineage was an ensemble of mutants (variants) originated from an initial mixed viral population. The composition of mutant spectrum was dynamic and positively correlated with case load. The close interaction between viral evolution and transmission intensity indicated that tracking genetic diversity through time is potentially a useful tool to infer DENV transmission dynamics and thereby, to assess the epidemic risk in a disease control perspective. Moreover, such information is salient to understand the viral basis of clinical outcome and immune response variations that is imperative to effective vaccine design.
DEVELOPMENT OF CALCULATING MODEL APPLICABLE FOR CYLINDER WALL DYNAMIC HEAT TRANSFER
Institute of Scientific and Technical Information of China (English)
ZHONG Minjun; SHI Tielin
2007-01-01
In the calculation of submarine air conditioning load of the early stage, the obtained heat is regarded as cooling load. The confusion of the two words causing the cooling load figured out is abnormally high, and the change of air conditioning cooling load can not be indicated. In accordance with submarine structure and heat transfer characteristics of its inner components, Laplace transformation to heat conduction differential equation of cylinder wall is carried out. The dynamic calculation of submarine conditioning load based on this model is also conducted, and the results of calculation are compared with those of static cooling load calculation. It is concluded that the dynamic cooling load calculation methods can illustrate the change of submarine air conditioning cooling load more accurate than the static one.
Equation of State of Al Based on Quantum Molecular Dynamics Calculations
Minakov, Dmitry V.; Levashov, Pavel R.; Khishchenko, Konstantin V.
2011-06-01
In this work, we present quantum molecular dynamics calculations of the shock Hugoniots of solid and porous samples as well as release isentropes and values of isentropic sound velocity behind the shock front for aluminum. We use the VASP code with an ultrasoft pseudopotential and GGA exchange-correlation functional. Up to 108 particles have been used in calculations. For the Hugoniots of Al we solve the Hugoniot equation numerically. To calculate release isentropes, we use Zel'dovich's approach and integrate an ordinary differential equation for the temperature thus restoring all thermodynamic parameters. Isentropic sound velocity is calculated by differentiation along isentropes. The results of our calculations are in good agreement with experimental data. Thus, quantum molecular dynamics results can be effectively used for verification or calibration of semiempirical equations of state under conditions of lack of experimental information at high energy densities. This work is supported by RFBR, grants 09-08-01129 and 11-08-01225.
Kachkanov, V.; Leung, B.; Song, J.; Zhang, Y.; Tsai, M.-C.; Yuan, G.; Han, J.; O'Donnell, K. P.
2014-01-01
A method to grow high quality, single crystalline semiconductor material irrespective of the substrate would allow a cost-effective improvement to functionality and performance of optoelectronic devices. Recently, a novel type of substrate-insensitive growth process called Evolutionary Selection Selective Area Growth (ES-SAG) has been proposed. Here we report the use of X-ray microdiffraction to study the structural properties of GaN microcrystals grown by ES-SAG. Utilizing high resolution in both direct and reciprocal spaces, we have unraveled structural dynamics of GaN microcrystals in growth structures of different dimensions. It has been found that the geometric proportions of the growth constrictions play an important role: 2.6 μm and 4.5 μm wide growth tunnels favor the evolutionary selection mechanism, contrary to the case of 8.6 μm growth tunnels. It was also found that GaN microcrystal ensembles are dominated by slight tensile strain irrespective of growth tunnel shape. PMID:24722064
Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
Directory of Open Access Journals (Sweden)
Yajiang Hao
2015-07-01
Full Text Available We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.
Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
Hao, Yajiang; Hanasaki, Kota; Son, Sang-Kil; Santra, Robin
2015-01-01
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.
An extension of the classification of evolutionary singular strategies in Adaptive Dynamics
Boldin, Barbara; Diekmann, Odo
2014-01-01
The existing classification of evolutionarily singular strategies in Adaptive Dynamics (Geritz et al. in Evol Ecol 12:35–57, 1998; Metz et al. in Stochastic and spatial structures of dynamical systems, pp 183–231, 1996) assumes an invasion exponent that is differentiable twice as a function of both
Testability of evolutionary game dynamics models based on experimental economics data
Wang, Yijia; Wang, Zhijian
2016-01-01
In order to better understand the dynamic processes of a real game system, we need an appropriate dynamics model, so to evaluate the validity of a model is not a trivial task. Here, we demonstrate an approach, considering the dynamic patterns of angular momentum and speed as the measurement variables, for evaluating the validity of various dynamics models. Using the data in real time Rock-Paper-Scissors (RPS) games experiments, we obtain the experimental patterns, and then derive the related theoretical patterns from a series of typical dynamics models respectively. By testing the goodness-of-fit between the experimental and theoretical patterns, the validity of the models can be evaluated. One of the results is that, among all the non-parametric models tested, the best-known Replicator dynamics model performs almost worst, while the Projection dynamics model performs best. Besides providing new empirical patterns of social dynamics, we demonstrate that the approach can be an effective and rigorous method to ...
Analysis of Ant Colony Optimization and Population-Based Evolutionary Algorithms on Dynamic Problems
DEFF Research Database (Denmark)
Lissovoi, Andrei
This thesis presents new running time analyses of nature-inspired algorithms on various dynamic problems. It aims to identify and analyse the features of algorithms and problem classes which allow efficient optimization to occur in the presence of dynamic behaviour. We consider the following...
Between Pleasure and Contentment: Evolutionary Dynamics of Some Possible Parameters of Happiness.
Gao, Yue; Edelman, Shimon
2016-01-01
We offer and test a simple operationalization of hedonic and eudaimonic well-being ("happiness") as mediating variables that link outcomes to motivation. In six evolutionary agent-based simulation experiments, we compared the relative performance of agents endowed with different combinations of happiness-related traits (parameter values), under four types of environmental conditions. We found (i) that the effects of attaching more weight to longer-term than to momentary happiness and of extending the memory for past happiness are both stronger in an environment where food is scarce; (ii) that in such an environment "relative consumption," in which the agent's well-being is negatively affected by that of its neighbors, is more detrimental to survival when food is scarce; and (iii) that having a positive outlook, under which agents' longer-term happiness is increased by positive events more than it is decreased by negative ones, is generally advantageous.
Dynamic instability of cooperation due to diverse activity patterns in evolutionary social dilemmas
Xia, Cheng-Yi; Perc, Matjaz; Moreno, Yamir
2015-01-01
Individuals might abstain from participating in an instance of an evolutionary game for various reasons, ranging from lack of interest to risk aversion. In order to understand the consequences of such diverse activity patterns on the evolution of cooperation, we study a weak prisoner's dilemma where each player's participation is probabilistic rather than certain. Players that do not participate get a null payoff and are unable to replicate. We show that inactivity introduces cascading failures of cooperation, which are particularly severe on scale-free networks with frequently inactive hubs. The drops in the fraction of cooperators are sudden, while the spatiotemporal reorganization of compact cooperative clusters, and thus the recovery, takes time. Nevertheless, if the activity of players is directly proportional to their degree, or if the interaction network is not strongly heterogeneous, the overall evolution of cooperation is not impaired. This is because inactivity negatively affects the potency of low-...
New Systematic CFD Methods to Calculate Static and Single Dynamic Stability Derivatives of Aircraft
Directory of Open Access Journals (Sweden)
Bai-gang Mi
2017-01-01
Full Text Available Several new systematic methods for high fidelity and reliability calculation of static and single dynamic derivatives are proposed in this paper. Angle of attack step response is used to obtain static derivative directly; then translation acceleration dynamic derivative and rotary dynamic derivative can be calculated by employing the step response motion of rate of the angle of attack and unsteady motion of pitching angular velocity step response, respectively. Longitudinal stability derivative calculations of SACCON UCAV are taken as test cases for validation. Numerical results of all cases achieve good agreement with reference values or experiments data from wind tunnel, which indicate that the proposed methods can be considered as new tools in the process of design and production of advanced aircrafts for their high efficiency and precision.
Dynamics of cancer progression and suppression: A novel evolutionary game theory based approach.
Banerjee, Jeet; Ranjan, Tanvi; Layek, Ritwik Kumar
2015-01-01
In this paper, a novel mathematical approach is proposed for the dynamics of progression and suppression of cancer. We define mutant cell density, ρ(μ) (μ × ρ), as a primary factor in cancer dynamics, and use logistic growth model and replicator equation for defining the dynamics of total cell density (ρ) and mutant fraction (μ), respectively. Furthermore, in the proposed model, we introduce an analytical expression for a control parameter D (drug), to suppress the proliferation of mutants with extra fitness level σ. Lastly, we present a comparison of the proposed model with some existing models of tumour growth.
The effect of dynamical quark mass on the calculation of a strange quark star's structure
Institute of Scientific and Technical Information of China (English)
Gholam Hossein Bordbar; Babak Ziaei
2012-01-01
We discuss the dynamical behavior of strange quark matter components,in particular the effects of density dependent quark mass on the equation of state of strange quark matter.The dynamical masses of quarks are computed within the Nambu-Jona-Lasinio model,then we perform strange quark matter calculations employing the MIT bag model with these dynamical masses.For the sake of comparing dynamical mass interaction with QCD quark-quark interaction,we consider the one-gluon-exchange term as the effective interaction between quarks for the MIT bag model.Our dynamical approach illustrates an improvement in the obtained equation of state values.We also investigate the structure of the strange quark star using TolmanOppenheimer-Volkoff equations for all applied models.Our results show that dynamical mass interaction leads to lower values for gravitational mass.
Calculation of the coefficient and dynamics of water diffusion in graphite joints
Institute of Scientific and Technical Information of China (English)
WANG Jun; LIU Wen-bin
2006-01-01
The coefficient and dynamics of water diffusion in adhesive-graphite joints were calculated insitu with energy dispersive X-ray (EDX) analysis, a method that is significantly simpler than elemental analysis. Water diffusion coefficient and dynamics of adhesive-graphite joints treated by different surface treatment methods were also investigated. Calculation results indicated that the water diffusion rate in adhesive-graphite joints treated by sandpaper was higher than that treated by chemical oxidation or by silane couple agent. Also the durability of graphite joints treated by coupling agent is superior to that treated by chemical oxidation or sandpaper burnishing.
Mathematical Models For Calculating The Value Of Dynamic Viscosity Of A Liquid
Directory of Open Access Journals (Sweden)
Ślęzak M.
2015-06-01
Full Text Available The objective of this article is to review models for calculating the value of liquid dynamic viscosity. Issues of viscosity and rheological properties of liquid ferrous solutions are important from the perspective of modelling, along with the control of actual production processes related to the manufacturing of metals, including iron and steel. Conducted analysis within literature indicates that there are many theoretical considerations concerning the effect of viscosity of liquid metals solutions. The vast majority of models constitute a group of theoretical or semi-empirical equations, where thermodynamic parameters of solutions, or some parameters determined by experimental methods, are used for calculations of the dynamic viscosity coefficient.
A New Parallel Algorithm in Power Flow Calculation: Dynamic Asynchronous Parallel Algorithm
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
Based on the general methods in power flow calculation of power system and onconceptions and classifications of parallel algorithm, a new approach named DynamicAsynchronous Parallel Algorithm that applies to the online analysis and real-time dispatching and controlling of large-scale power network was put forward in this paper. Its performances of high speed and dynamic following have been verified on IEEE-14 bus system.
Fan, Zheyong; Siro, Topi; Harju, Ari
2012-01-01
In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a previously used thread-scheme where a single thread is used for one particle and each thread calculates the total force for the corresponding particle, and a new block-scheme where a whole block is used for one particle and each thread in the block calcula...
A Comprehensive Curation Shows the Dynamic Evolutionary Patterns of Prokaryotic CRISPRs
Directory of Open Access Journals (Sweden)
Guoqin Mai
2016-01-01
Full Text Available Motivation. Clustered regularly interspaced short palindromic repeat (CRISPR is a genetic element with active regulation roles for foreign invasive genes in the prokaryotic genomes and has been engineered to work with the CRISPR-associated sequence (Cas gene Cas9 as one of the modern genome editing technologies. Due to inconsistent definitions, the existing CRISPR detection programs seem to have missed some weak CRISPR signals. Results. This study manually curates all the currently annotated CRISPR elements in the prokaryotic genomes and proposes 95 updates to the annotations. A new definition is proposed to cover all the CRISPRs. The comprehensive comparison of CRISPR numbers on the taxonomic levels of both domains and genus shows high variations for closely related species even in the same genus. The detailed investigation of how CRISPRs are evolutionarily manipulated in the 8 completely sequenced species in the genus Thermoanaerobacter demonstrates that transposons act as a frequent tool for splitting long CRISPRs into shorter ones along a long evolutionary history.
The architecture of river networks can drive the evolutionary dynamics of aquatic populations.
Thomaz, Andréa T; Christie, Mark R; Knowles, L Lacey
2016-03-01
It is widely recognized that physical landscapes can shape genetic variation within and between populations. However, it is not well understood how riverscapes, with their complex architectures, affect patterns of neutral genetic diversity. Using a spatially explicit agent-based modeling (ABM) approach, we evaluate the genetic consequences of dendritic river shapes on local population structure. We disentangle the relative contribution of specific river properties to observed patterns of genetic variation by evaluating how different branching architectures and downstream flow regimes affect the genetic structure of populations situated within river networks. Irrespective of the river length, our results illustrate that the extent of river branching, confluence position, and levels of asymmetric downstream migration dictate patterns of genetic variation in riverine populations. Comparisons between simple and highly branched rivers show a 20-fold increase in the overall genetic diversity and a sevenfold increase in the genetic differentiation between local populations. Given that most rivers have complex architectures, these results highlight the importance of incorporating riverscape information into evolutionary models of aquatic species and could help explain why riverine fishes represent a disproportionately large amount of global vertebrate diversity per unit of habitable area.
Geuverink, E; Beukeboom, L W
2014-01-01
Sex determination in insects is characterized by a gene cascade that is conserved at the bottom but contains diverse primary signals at the top. The bottom master switch gene doublesex is found in all insects. Its upstream regulator transformer is present in the orders Hymenoptera, Coleoptera and Diptera, but has thus far not been found in Lepidoptera and in the basal lineages of Diptera. transformer is presumed to be ancestral to the holometabolous insects based on its shared domains and conserved features of autoregulation and sex-specific splicing. We interpret that its absence in basal lineages of Diptera and its order-specific conserved domains indicate multiple independent losses or recruitments into the sex determination cascade. Duplications of transformer are found in derived families within the Hymenoptera, characterized by their complementary sex determination mechanism. As duplications are not found in any other insect order, they appear linked to the haplodiploid reproduction of the Hymenoptera. Further phylogenetic analyses combined with functional studies are needed to understand the evolutionary history of the transformer gene among insects.
Genetic variability and evolutionary dynamics of viruses of the family Closteroviridae
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Luis eRubio
2013-06-01
Full Text Available RNA viruses have a great potential for genetic variation, rapid evolution and adaptation. Characterization of the genetic variation of viral populations provides relevant information on the processes involved in virus evolution and epidemiology and it is crucial for designing reliable diagnostic tools and developing efficient and durable disease control strategies. Here we performed an updated analysis of sequences available in Genbank and reviewed present knowledge on the genetic variability and evolutionary processes of viruses of the family Closteroviridae. Several factors have shaped the genetic structure and diversity of closteroviruses. I A strong negative selection seems to be responsible for the high genetic stability in space and time for some viruses. II Long distance migration, probably by human transport of infected propagative plant material, have caused that genetically similar virus isolates are found in distant geographical regions. III Recombination between divergent sequence variants have generated new genotypes and plays an important role for the evolution of some viruses of the family Closteroviridae. IV Interaction between virus strains or between different viruses in mixed infections may alter accumulation of certain strains. V Host change or virus transmission by insect vectors induced changes in the viral population structure due to positive selection of sequence variants with higher fitness for host-virus or vector-virus interaction (adaptation or by genetic drift due to random selection of sequence variants during the population bottleneck associated to the transmission process.
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Mi-Jeong Yoo
2014-01-01
Full Text Available The single-celled cotton (Gossypium hirsutum fiber provides an excellent model to investigate how human selection affects phenotypic evolution. To gain insight into the evolutionary genomics of cotton domestication, we conducted comparative transcriptome profiling of developing cotton fibers using RNA-Seq. Analysis of single-celled fiber transcriptomes from four wild and five domesticated accessions from two developmental time points revealed that at least one-third and likely one-half of the genes in the genome are expressed at any one stage during cotton fiber development. Among these, ~5,000 genes are differentially expressed during primary and secondary cell wall synthesis between wild and domesticated cottons, with a biased distribution among chromosomes. Transcriptome data implicate a number of biological processes affected by human selection, and suggest that the domestication process has prolonged the duration of fiber elongation in modern cultivated forms. Functional analysis suggested that wild cottons allocate greater resources to stress response pathways, while domestication led to reprogrammed resource allocation toward increased fiber growth, possibly through modulating stress-response networks. This first global transcriptomic analysis using multiple accessions of wild and domesticated cottons is an important step toward a more comprehensive systems perspective on cotton fiber evolution. The understanding that human selection over the past 5,000+ years has dramatically re-wired the cotton fiber transcriptome sets the stage for a deeper understanding of the genetic architecture underlying cotton fiber synthesis and phenotypic evolution.
The dynamic evolutionary history of genome size in North American woodland salamanders.
Newman, Catherine E; Gregory, T Ryan; Austin, Christopher C
2017-04-01
The genus Plethodon is the most species-rich salamander genus in North America, and nearly half of its species face an uncertain future. It is also one of the most diverse families in terms of genome sizes, which range from 1C = 18.2 to 69.3 pg, or 5-20 times larger than the human genome. Large genome size in salamanders results in part from accumulation of transposable elements and is associated with various developmental and physiological traits. However, genome sizes have been reported for only 25% of the species of Plethodon (14 of 55). We collected genome size data for Plethodon serratus to supplement an ongoing phylogeographic study, reconstructed the evolutionary history of genome size in Plethodontidae, and inferred probable genome sizes for the 41 species missing empirical data. Results revealed multiple genome size changes in Plethodon: genomes of western Plethodon increased, whereas genomes of eastern Plethodon decreased, followed by additional decreases or subsequent increases. The estimated genome size of P. serratus was 21 pg. New understanding of variation in genome size evolution, along with genome size inferences for previously unstudied taxa, provide a foundation for future studies on the biology of plethodontid salamanders.
Evolutionary history of chordate PAX genes: dynamics of change in a complex gene family.
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Vanessa Rodrigues Paixão-Côrtes
Full Text Available Paired box (PAX genes are transcription factors that play important roles in embryonic development. Although the PAX gene family occurs in animals only, it is widely distributed. Among the vertebrates, its 9 genes appear to be the product of complete duplication of an original set of 4 genes, followed by an additional partial duplication. Although some studies of PAX genes have been conducted, no comprehensive survey of these genes across the entire taxonomic unit has yet been attempted. In this study, we conducted a detailed comparison of PAX sequences from 188 chordates, which revealed restricted variation. The absence of PAX4 and PAX8 among some species of reptiles and birds was notable; however, all 9 genes were present in all 74 mammalian genomes investigated. A search for signatures of selection indicated that all genes are subject to purifying selection, with a possible constraint relaxation in PAX4, PAX7, and PAX8. This result indicates asymmetric evolution of PAX family genes, which can be associated with the emergence of adaptive novelties in the chordate evolutionary trajectory.
Imaoka, Haruna; Kinugawa, Kenichi
2017-03-01
Thermal conductivity, shear viscosity, and bulk viscosity of normal liquid 4He at 1.7-4.0 K are calculated using path integral centroid molecular dynamics (CMD) simulations. The calculated thermal conductivity and shear viscosity above lambda transition temperature are on the same order of magnitude as experimental values, while the agreement of shear viscosity is better. Above 2.3 K the CMD well reproduces the temperature dependences of isochoric shear viscosity and of the time integral of the energy current and off-diagonal stress tensor correlation functions. The calculated bulk viscosity, not known in experiments, is several times larger than shear viscosity.
Dynamical Mueller's Ratchet: Population Size Dependence of Evolutionary Paths in Bacteria
Lorenz, Dirk; Park, Jeong-Man; Deem, Michael; Michael Deem Team
2011-03-01
Experimental evolution has recently enabled the complete quantitative description of small-dimensional fitness landscapes. Quasispecies theory allows the mathematical modeling of evolution on such a landscape. Typically, analytic solutions for these models are only exactly solvable for the case of an infinite population. Here we use a functional integral representation of population dynamics and solve it using the Schwinger Boson method. This allows us to compute the first-order correction to the average fitness for finite populations. We will use these results to explain the experimental observations of dynamics of evolution in finite populations.
Calculation of dynamic load impact on reinforced concrete arches in the ground
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Barbashev Nikita Petrovich
2016-01-01
Full Text Available Concrete arches are widely used in the construction of underground facilities. The analysis of their work under dynamic loads (blasting, shock, seismic will improve the efficiency of design and application. The article addresses the problems of calculation of reinforced concrete arches in the ground in terms of the action of dynamic load - compression wave. The calculation is made basing on the decision of a closed system of equations that allows performing the calculation of elastic-plastic curved concrete structures under dynamic loads. Keeping in mind the properties of elastic-plastic reinforcement and concrete in the process of design variations, σ-ε diagrams are variable. The calculation is performed by the direct solution of differential equations in partial derivatives. The result is based on a system of ordinary differential equations of the second order (expressing the transverse and longitudinal oscillations of the structure and the system of algebraic equations (continuity condition of deformation. The computer program calculated three-hinged reinforced concrete arches. The structural calculations were produced by selection of the load based on the criteria of reaching the first limit state: ultimate strain of compressed concrete; ultimate strain tensile reinforcement; the ultimate deformation of the structure. The authors defined all the characteristics of the stress-strain state of the structure. The presented graphs show the change of bending moment and shear force in time for the most loaded section of the arch, the dependence of stresses and strains in concrete and reinforcement, stress changes in time for the cross-sectional height. The peculiarity of the problem is that the action of the load provokes the related dynamic forces - bending moment and longitudinal force. The calculations allowed estimating the carrying capacity of the structure using the criteria of settlement limit states. The decisive criterion was the
Nonadiabatic quantum dynamics calculations for the N + NH --> N(2) + H reaction.
Yang, Huan; Hankel, M; Varandas, Antonio; Han, Keli
2010-09-01
Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') and also adiabatic quantum calculations on the lowest adiabatic PES are reported for the title reaction. Reaction probabilities for total angular momenta, J, varying from 0 to 160, are calculated to obtain the integral cross section (ICS) for collision energies ranging from 0.05 to 1.0 eV. Calculations using both the close coupling and the Centrifugal Sudden (CS) approximation are carried out to evaluate the role of Coriolis coupling effects for this reaction. The results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of NH (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study.
Institute of Scientific and Technical Information of China (English)
王艳; 钱英; 冯文林; 刘若庄
2003-01-01
An implementation of the variational quantum RRKM program is presented to utilize the direct ab initio dynamics approach for calculating k(E, J), k(E) and k(T) within the framework of the microcanonical transition state (μTST) and microcanonical variational TST (μVT) theories. An algorithm including tunneling contributions in Beyer-Swinehart method for calculating microcanonical rate constants is also proposed. An efficient piece-wise interpolation method is developed to evaluate the Boltzmann integral in calculation of thermal rate constants. Calculations on several test reactions, namely the H(D)2CO→H(D)2 + CO, CH2CO→CH2 + CO and CH4 + H→CH3 + H2 reactions, show that the results are in good agreement with the previous rate constants calculations. This approach would require much less computational resource.
Toward a Mechanics of Adaptive Behavior: Evolutionary Dynamics and Matching Theory Statics
McDowell, J. J.; Popa, Andrei
2010-01-01
One theory of behavior dynamics instantiates the idea that behavior evolves in response to selection pressure from the environment in the form of reinforcement. This computational theory implements Darwinian principles of selection, reproduction, and mutation, which operate on a population of potential behaviors by means of a genetic algorithm.…
Zhang, Hai-Feng; Wu, Zhi-Xi; Tang, Ming; Lai, Ying-Cheng
2014-07-01
How effective are governmental incentives to achieve widespread vaccination coverage so as to prevent epidemic outbreak? The answer largely depends on the complex interplay among the type of incentive, individual behavioral responses, and the intrinsic epidemic dynamics. By incorporating evolutionary games into epidemic dynamics, we investigate the effects of two types of incentives strategies: partial-subsidy policy in which certain fraction of the cost of vaccination is offset, and free-subsidy policy in which donees are randomly selected and vaccinated at no cost. Through mean-field analysis and computations, we find that, under the partial-subsidy policy, the vaccination coverage depends monotonically on the sensitivity of individuals to payoff difference, but the dependence is non-monotonous for the free-subsidy policy. Due to the role models of the donees for relatively irrational individuals and the unchanged strategies of the donees for rational individuals, the free-subsidy policy can in general lead to higher vaccination coverage. Our findings indicate that any disease-control policy should be exercised with extreme care: its success depends on the complex interplay among the intrinsic mathematical rules of epidemic spreading, governmental policies, and behavioral responses of individuals.
Seethaler, Pamela M.; Fuchs, Lynn S.; Fuchs, Douglas; Compton, Donald L.
2012-01-01
The purpose of this study was to assess the value of dynamic assessment (DA; degree of scaffolding required to learn unfamiliar mathematics content) for predicting 1st-grade calculations (CAs) and word problems (WPs) development, while controlling for the role of traditional assessments. Among 184 1st graders, predictors (DA, Quantity…
A very simple dynamic soil acidification model for scenario analyses and target load calculations
Posch, M.; Reinds, G.J.
2009-01-01
A very simple dynamic soil acidification model, VSD, is described, which has been developed as the simplest extension of steady-state models for critical load calculations and with an eye on regional applications. The model requires only a minimum set of inputs (compared to more detailed models) and
Svizhenko, Alexel; Anantram, M. P.; Maiti, Amitesh
2003-01-01
This paper presents viewgraphs on the modeling of the electromechanical response of carbon nanotubes, utilizing molecular dynamics and transport calculations. The topics include: 1) Simulations of the experiment; 2) Effect of diameter, length and temperature; and 3) Study of sp3 coordination-"The Table experiment".
Comparison of inverse dynamics calculated by two- and three-dimensional models during walking
DEFF Research Database (Denmark)
Alkjaer, T; Simonsen, E B; Dyhre-Poulsen, P
2001-01-01
The purpose of the study was to compare joint moments calculated by a two- (2D) and a three-dimensional (3D) inverse dynamics model to examine how the different approaches influenced the joint moment profiles. Fifteen healthy male subjects participated in the study. A five-camera video system rec...
Evolutionary constraints on visual cortex architecture from the dynamics of hallucinations.
Butler, Thomas Charles; Benayoun, Marc; Wallace, Edward; van Drongelen, Wim; Goldenfeld, Nigel; Cowan, Jack
2012-01-10
In the cat or primate primary visual cortex (V1), normal vision corresponds to a state where neural excitation patterns are driven by external visual stimuli. A spectacular failure mode of V1 occurs when such patterns are overwhelmed by spontaneously generated spatially self-organized patterns of neural excitation. These are experienced as geometric visual hallucinations. The problem of identifying the mechanisms by which V1 avoids this failure is made acute by recent advances in the statistical mechanics of pattern formation, which suggest that the hallucinatory state should be very robust. Here, we report how incorporating physiologically realistic long-range connections between inhibitory neurons changes the behavior of a model of V1. We find that the sparsity of long-range inhibition in V1 plays a previously unrecognized but key functional role in preserving the normal vision state. Surprisingly, it also contributes to the observed regularity of geometric visual hallucinations. Our results provide an explanation for the observed sparsity of long-range inhibition in V1--this generic architectural feature is an evolutionary adaptation that tunes V1 to the normal vision state. In addition, it has been shown that exactly the same long-range connections play a key role in the development of orientation preference maps. Thus V1's most striking long-range features--patchy excitatory connections and sparse inhibitory connections--are strongly constrained by two requirements: the need for the visual state to be robust and the developmental requirements of the orientational preference map.
Sumathy, K; Ella, Krishna M
2012-03-01
The genetic diversity of Chikungunya virus (CHIKV) causing recurring outbreaks in India since 2006 was studied. The 2006 epidemic was caused by a virus strain of the East, Central and South African (ECSA) genotype with 226A in the E1 glycoprotein. The variant strain with E1-A226V mutation caused outbreaks since 2007 in the state of Kerala where Aedes albopictus is the abundant mosquito vector. Molecular epidemiology data since 2007 is scarce from other regions of the country. RT-PCR, sequencing and phylogenetic analyses of CHIKV isolates from the 2009 to 2010 epidemics in the States of Tamil Nadu and Andhra Pradesh placed them in a separate clade within the ECSA lineage. The isolates of the study had 226A in the E1 glycoprotein. The isolates had a novel E1-K211E mutation that was under significant positive selection. E1-211E is highly conserved in the Asian genotype of the virus circulated by Aedes aegypti. Unique mutations in E2 glycoprotein were identified. The two sub-lineages of ECSA genotype circulating in India parallel the abundance of Ae. albopictus and Ae. aegypti. Novel mutations in the envelope glycoproteins suggest adaptive evolution of the virus to local vector abundance. Cross neutralization of the virus isolates from recurring Indian epidemics indicated that no distinct serotypes had evolved. The study has provided insights into the origin, distribution and evolutionary adaptation of the virus to local vector abundance in the region that has reportedly, the highest incidence of CHIKV infection in the world.
A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling
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Honghai Fan
2017-01-01
Full Text Available There are plenty of uncertainties and enormous challenges in deep water drilling due to complicated shallow flow and deep strata of high temperature and pressure. This paper investigates density of dynamic kill fluid and optimum density during the kill operation process in which dynamic kill process can be divided into two stages, that is, dynamic stable stage and static stable stage. The dynamic kill fluid consists of a single liquid phase and different solid phases. In addition, liquid phase is a mixture of water and oil. Therefore, a new method in calculating the temperature and pressure field of deep water wellbore is proposed. The paper calculates the changing trend of kill fluid density under different temperature and pressure by means of superposition method, nonlinear regression, and segment processing technique. By employing the improved model of kill fluid density, deep water kill operation in a well is investigated. By comparison, the calculated density results are in line with the field data. The model proposed in this paper proves to be satisfactory in optimizing dynamic kill operations to ensure the safety in deep water.
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Sornek Krzysztof
2016-01-01
Full Text Available The proper design of renewable energy based systems is really important to provide their efficient and safe operation. The aim of this paper is to compare the results obtained during traditional static calculations, with the results of dynamic simulations. For this reason, simulations of solar water heating (SWH system, designed for a typical residential building, were conducted in the TRNSYS (Transient System Simulation Tool. Carried out calculations allowed to determine the heat generation in the discussed system as well as to estimate the efficiency of considered installation. Obtained results were compared with the results from other available tool based on the static calculations. It may be concluded, that using dynamic simulations at the designing stage of renewable energy based systems may help to avoid many exploitation problems (including low efficiency, overheating etc. and allows to provide safe exploitation of such installations.
Cardoso, Rodrigo T N; da Cruz, André R; Wanner, Elizabeth F; Takahashi, Ricardo H C
2009-08-01
The biological pest control in agriculture, an environment-friendly practice, maintains the density of pests below an economic injury level by releasing a suitable quantity of their natural enemies. This work proposes a multi-objective numerical solution to biological pest control for soybean crops, considering both the cost of application of the control action and the cost of economic damages. The system model is nonlinear with impulsive control dynamics, in order to cope more effectively with the actual control action to be applied, which should be performed in a finite number of discrete time instants. The dynamic optimization problem is solved using the NSGA-II, a fast and trustworthy multi-objective genetic algorithm. The results suggest a dual pest control policy, in which the relative price of control action versus the associated additional harvest yield determines the usage of either a low control action strategy or a higher one.
Co-Evolutionary Mechanisms of Emotional Bursts in Online Social Dynamics and Networks
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Bosiljka Tadić
2013-11-01
Full Text Available Collective emotional behavior of users is frequently observed on various Web portals; however, its complexity and the role of emotions in the acting mechanisms are still not thoroughly understood. In this work, using the empirical data and agent-based modeling, a parallel analysis is performed of two archetypal systems—Blogs and Internet-Relayed-Chats—both of which maintain self-organized dynamics but not the same communication rules and time scales. The emphasis is on quantifying the collective emotions by means of fractal analysis of the underlying processes as well as topology of social networks, which arise and co-evolve in these stochastic processes. The results reveal that two distinct mechanisms, which are based on different use of emotions (an emotion is characterized by two components, arousal and valence, are intrinsically associated with two classes of emergent social graphs. Their hallmarks are the evolution of communities in accordance with the excess of the negative emotions on popular Blogs, on one side, and smooth spreading of the Bot’s emotional impact over the entire hierarchical network of chats, on the other. Another emphasis of this work is on the understanding of nonextensivity of the emotion dynamics; it was found that, in its own way, each mechanism leads to a reduced phase space of the emotion components when the collective dynamics takes place. That a non-additive entropy describes emotion dynamics, is further confirmed by computing the q-generalized Kolmogorov-Sinai entropy rate in the empirical data of chats as well as in the simulations of interacting emotional agents and Bots.
An Evolutionary Algorithm Approach to Link Prediction in Dynamic Social Networks
Bliss, Catherine A.; Frank, Morgan R.; Danforth, Christopher M.; Dodds, Peter Sheridan
2013-01-01
Many real world, complex phenomena have underlying structures of evolving networks where nodes and links are added and removed over time. A central scientific challenge is the description and explanation of network dynamics, with a key test being the prediction of short and long term changes. For the problem of short-term link prediction, existing methods attempt to determine neighborhood metrics that correlate with the appearance of a link in the next observation period. Recent work has sugg...
From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors
Ana Zafra Ruano; Elisa Cilia; Couceiro, José R.; Javier Ruiz Sanz; Joost Schymkowitz; Frederic Rousseau; Irene Luque; Tom Lenaerts
2016-01-01
Src Homology 3 domains are ubiquitous small interaction modules known to act as docking sites and regulatory elements in a wide range of proteins. Prior experimental NMR work on the SH3 domain of Src showed that ligand binding induces long-range dynamic changes consistent with an induced fit mechanism. The identification of the residues that participate in this mechanism produces a chart that allows for the exploration of the regulatory role of such domains in the activity of the encompassing...
Institute of Scientific and Technical Information of China (English)
Yuan Xiaoming; Sun Jing; Sun Rui
2006-01-01
An error analysis of the dynamic shear modulus of stiff specimens from tests performed by a new resonant column device developed by the Institute of Engineering Mechanics, China was conducted. A modified approach for calculating the dynamic shear modulus of the stiff specimens is presented. The error formula of the tests was deduced and parameters that impact the accuracy of the test were identified. Using six steel specimens with known standard stiffness as a base, a revised dynamic shear modulus calculation for stiff specimens was formulated by comparing three of the models.The maximum error between the test results and the calculated results shown by curves from both the free-vibration and the resonant-vibration tests is less than 6%. The free-vibration and resonant-vibration tests for three types of stiff samples with a known modulus indicate that the maximum deviation between the actual and the tested value using the modified approach were less than 10%. As a result, the modified approach presented here is shown to be reliable and the new device can be used for testing dynamic shear modulus of any stiff materials at low shear strain levels
Jaffe, Klaus
2016-01-01
W.D. Hamilton's Inclusive Fitness Theory explains the conditions that favor the emergence and maintenance of social cooperation. Today we know that these include direct and indirect benefits an agent obtains by its actions, and through interactions with kin and with genetically unrelated individuals. That is, in addition to kin-selection, assortation or homophily, and social synergies drive the evolution of cooperation. An Extended Inclusive Fitness Theory (EIFT) synthesizes the natural selection forces acting on biological evolution and on human economic interactions by assuming that natural selection driven by inclusive fitness produces agents with utility functions that exploit assortation and synergistic opportunities. This formulation allows to estimate sustainable cost/benefit threshold ratios of cooperation among organisms and/or economic agents, using existent analytical tools, illuminating our understanding of the dynamic nature of society, the evolution of cooperation among kin and non-kin, inter-specific cooperation, co-evolution, symbioses, division of labor and social synergies. EIFT helps to promote an interdisciplinary cross fertilization of the understanding of synergy by, for example, allowing to describe the role for division of labor in the emergence of social synergies, providing an integrated framework for the study of both, biological evolution of social behavior and economic market dynamics. Another example is a bio-economic understanding of the motivations of terrorists, which identifies different forms of terrorism.
Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.
2017-03-01
The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.
The population and evolutionary dynamics of phage and bacteria with CRISPR-mediated immunity.
Directory of Open Access Journals (Sweden)
Bruce R Levin
Full Text Available Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR, together with associated genes (cas, form the CRISPR-cas adaptive immune system, which can provide resistance to viruses and plasmids in bacteria and archaea. Here, we use mathematical models, population dynamic experiments, and DNA sequence analyses to investigate the host-phage interactions in a model CRISPR-cas system, Streptococcus thermophilus DGCC7710 and its virulent phage 2972. At the molecular level, the bacteriophage-immune mutant bacteria (BIMs and CRISPR-escape mutant phage (CEMs obtained in this study are consistent with those anticipated from an iterative model of this adaptive immune system: resistance by the addition of novel spacers and phage evasion of resistance by mutation in matching sequences or flanking motifs. While CRISPR BIMs were readily isolated and CEMs generated at high rates (frequencies in excess of 10(-6, our population studies indicate that there is more to the dynamics of phage-host interactions and the establishment of a BIM-CEM arms race than predicted from existing assumptions about phage infection and CRISPR-cas immunity. Among the unanticipated observations are: (i the invasion of phage into populations of BIMs resistant by the acquisition of one (but not two spacers, (ii the survival of sensitive bacteria despite the presence of high densities of phage, and (iii the maintenance of phage-limited communities due to the failure of even two-spacer BIMs to become established in populations with wild-type bacteria and phage. We attribute (i to incomplete resistance of single-spacer BIMs. Based on the results of additional modeling and experiments, we postulate that (ii and (iii can be attributed to the phage infection-associated production of enzymes or other compounds that induce phenotypic phage resistance in sensitive bacteria and kill resistant BIMs. We present evidence in support of these hypotheses and discuss the implications of these
Knowles, R.
1982-07-01
A general theory of moments for electrodynamic magnetic levitation systems has been developed using double Fourier series and dynamic circuit principles. Both employ Parseval's theorem using either wave constant derivatives or the polar waveconstant principle of the Fourier-Bessel/double Fourier series equivalence. A method for calculating angular derivatives of moments and forces is explained, and for all of these methods comparisons are made with experimental results obtained for single and split rail configurations. Extensions of dynamic circuit theory for tilted nonflat and circular magnets are also explained.
A 3-dimensional finite-difference method for calculating the dynamic coefficients of seals
Dietzen, F. J.; Nordmann, R.
1989-01-01
A method to calculate the dynamic coefficients of seals with arbitrary geometry is presented. The Navier-Stokes equations are used in conjunction with the k-e turbulence model to describe the turbulent flow. These equations are solved by a full 3-dimensional finite-difference procedure instead of the normally used perturbation analysis. The time dependence of the equations is introduced by working with a coordinate system rotating with the precession frequency of the shaft. The results of this theory are compared with coefficients calculated by a perturbation analysis and with experimental results.
Dynamical Calculations of bar K and MULTI-bar K Nuclei
Gazda, D.; Mareš, J.; Friedman, E.; Gal, A.
We report on our recent calculations of bar K and multi-bar K nuclei. Calculations were performed fully self-consistently across the periodic table using the relativistic mean-field approach. We aimed at detailed analysis of dynamical processes and various thresholds that determine the K- absorption width. Further, we studied the behavior of the nuclear medium under the influence of increasing strangeness in order to search for bar K condensation precursor phenomena. Last, we explored possibly self-bound strange hadronic configurations consisting of neutrons and bar K0 mesons and studied their properties.
Chao, S.; Jiao, C. W.; Liu, S.
2016-08-01
At this stage of the development of China's highway, the quantity and size of traffic signs are growing with the guiding information increasing. In this paper, a calculation method is provided for special sign board with reducing wind load measures to save construction materials and cost. The empirical model widely used in China is introduced for normal sign structure design. After that, this paper shows a computational fluid dynamics method, which can calculate both normal and special sign structures. These two methods are compared and analyzed with examples to ensure the applicability and feasibility of CFD method.
Kim, Kiyeon; Omori, Ryosuke; Ueno, Keisuke; Iida, Sayaka; Ito, Kimihito
2016-01-01
Understanding the evolutionary dynamics of influenza viruses is essential to control both avian and human influenza. Here, we analyze host-specific and segment-specific Tajima's D trends of influenza A virus through a systematic review using viral sequences registered in the National Center for Biotechnology Information. To avoid bias from viral population subdivision, viral sequences were stratified according to their sampling locations and sampling years. As a result, we obtained a total of 580 datasets each of which consists of nucleotide sequences of influenza A viruses isolated from a single population of hosts at a single sampling site within a single year. By analyzing nucleotide sequences in the datasets, we found that Tajima's D values of viral sequences were different depending on hosts and gene segments. Tajima's D values of viruses isolated from chicken and human samples showed negative, suggesting purifying selection or a rapid population growth of the viruses. The negative Tajima's D values in rapidly growing viral population were also observed in computer simulations. Tajima's D values of PB2, PB1, PA, NP, and M genes of the viruses circulating in wild mallards were close to zero, suggesting that these genes have undergone neutral selection in constant-sized population. On the other hand, Tajima's D values of HA and NA genes of these viruses were positive, indicating HA and NA have undergone balancing selection in wild mallards. Taken together, these results indicated the existence of unknown factors that maintain viral subtypes in wild mallards.
Jackson, Andrew P.
2014-05-05
Babesia spp. are tick-borne, intraerythrocytic hemoparasites that use antigenic variation to resist host immunity, through sequential modification of the parasite-derived variant erythrocyte surface antigen (VESA) expressed on the infected red blood cell surface. We identified the genomic processes driving antigenic diversity in genes encoding VESA (ves1) through comparative analysis within and between three Babesia species, (B. bigemina, B. divergens and B. bovis). Ves1 structure diverges rapidly after speciation, notably through the evolution of shortened forms (ves2) from 5? ends of canonical ves1 genes. Phylogenetic analyses show that ves1 genes are transposed between loci routinely, whereas ves2 genes are not. Similarly, analysis of sequence mosaicism shows that recombination drives variation in ves1 sequences, but less so for ves2, indicating the adoption of different mechanisms for variation of the two families. Proteomic analysis of the B. bigemina PR isolate shows that two dominant VESA1 proteins are expressed in the population, whereas numerous VESA2 proteins are co-expressed, consistent with differential transcriptional regulation of each family. Hence, VESA2 proteins are abundant and previously unrecognized elements of Babesia biology, with evolutionary dynamics consistently different to those of VESA1, suggesting that their functions are distinct. 2014 The Author(s) 2014.
基于SD的环境污染多人演化博弈问题研究%Multi-person evolutionary game of environmentpollution based on system dynamics
Institute of Scientific and Technical Information of China (English)
蔡玲如
2011-01-01
主要对政府与竞争关系条件下两企业之间的监督博弈演化过程进行动态性分析,利用系统动力学建立一个环境监管部门与两个竞争关系企业的多人演化博弈模型,分析不同惩罚策略对博弈均衡和过程的影响.结果表明:罚款额度的惩罚系数k的大小与博弈过程的动态性密切相关；一般惩罚策略能有效抑制环境污染,而动态惩罚策略则在博弈过程波动性控制方面具有明显效果.%This paper considered the competitive relationships between the polluting firms. The dynamic procedure of multi-person asymmetric evolutionary game model was developed based on system dynamics. Simulation results show that the penalty factor k, which indicated the limit of fine, was closely related with the volatility of the dynamic evolutionary procedure. And the static penalty strategy has a better effect on the restrain of environmental pollution, while the dynamic one can stabilize the fluctuation during the evolutionary game procedure.
Michel, K. H.; ćakır, D.; Sevik, C.; Peeters, F. M.
2017-03-01
The elastic constant C11 and piezoelectric stress constant e1 ,11 of two-dimensional (2D) dielectric materials comprising h-BN, 2 H -MoS2 , and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.
Institute of Scientific and Technical Information of China (English)
王岩国; 刘红荣; 杨奇斌; 张泽
2003-01-01
Off-axis electron holography in a field emission gun transmission-electron microscope and electron dynamic calculation are used to determine the absorption coefficient and inelastic mean free path (IMFP) of copper.Dependence of the phase shift of the exit electron wave on the specimen thickness is established by electron dynamic simulation. The established relationship makes it possible to determine the specimen thickness with the calculated phase shift by match of the phase shift measured in the reconstructed phase image. Based on the measured amplitudes in reconstructed exit electron wave and reference wave in the vacuum, the examined IMFP of electron with energy of 200kV in Cu is obtained to be 96nm.
Kruijssen, J M Diederik; Longmore, Steven N
2014-01-01
We recently proposed that the star-forming potential of dense molecular clouds in the Central Molecular Zone (CMZ, i.e. the central few 100 pc) of the Milky Way is linked to their orbital dynamics, potentially giving rise to an absolute-time sequence of star-forming clouds. In this paper, we present an orbital model for the gas stream(s) observed in the CMZ. The model is obtained by integrating orbits in the observed gravitational potential and represents a good fit to the distribution of dense gas, reproducing all of its key properties. The orbit is also consistent with observational constraints not included in the fitting process, such as the velocities of Sgr B2 and the Arches and Quintuplet clusters. It differs from previous models: (1) the orbit is open rather than closed due to the extended mass distribution in the CMZ, (2) its orbital velocity is twice as high as in previous models, and (3) Sgr A$^*$ coincides with the focus of the (eccentric) orbit rather than being offset. Our orbital solution suppor...
Compensatory Drift and the Evolutionary Dynamics of Dosage-Sensitive Duplicate Genes.
Thompson, Ammon; Zakon, Harold H; Kirkpatrick, Mark
2016-02-01
Dosage-balance selection preserves functionally redundant duplicates (paralogs) at the optimum for their combined expression. Here we present a model of the dynamics of duplicate genes coevolving under dosage-balance selection. We call this the compensatory drift model. Results show that even when strong dosage-balance selection constrains total expression to the optimum, expression of each duplicate can diverge by drift from its original level. The rate of divergence slows as the strength of stabilizing selection, the size of the mutation effect, and/or the size of the population increases. We show that dosage-balance selection impedes neofunctionalization early after duplication but can later facilitate it. We fit this model to data from sodium channel duplicates in 10 families of teleost fish; these include two convergent lineages of electric fish in which one of the duplicates neofunctionalized. Using the model, we estimated the strength of dosage-balance selection for these genes. The results indicate that functionally redundant paralogs still may undergo radical functional changes after a prolonged period of compensatory drift.
Lattice dynamics and spin-phonon interactions in multiferroic RMn2O5: Shell model calculations
Litvinchuk, A. P.
2009-08-01
The results of the shell model lattice dynamics calculations of multiferroic RMn2O5 materials (space group Pbam) are reported. Theoretical even-parity eigenmode frequencies are compared with those obtained experimentally in polarized Raman scattering experiments for R=Ho,Dy. Analysis of displacement patterns allows to identify vibrational modes which facilitate spin-phonon coupling by modulating the Mn-Mn exchange interaction and provides explanation of the observed anomalous temperature behavior of phonons.
Lattice dynamics of wurtzite CdS: Neutron scattering and ab-initio calculations
Debernardi, A.; Pyka, N. M.; Göbel, A.; Ruf, T.; Lauck, R.; Kramp, S.; Cardona, M.
1997-08-01
We have measured the phonon dispersion of wurtzite CdS by inelastic neutron scattering in a single crystal made from the nonabsorbing isotope 114Cd. One of the two silent B 1-modes occurs at 3.96 THz ( k = 0 ). It is significantly lower and less dispersive than so far assumed. Previous semiempirical lattice dynamical models need to be reanalyzed. However, the observed dispersion branches compare favorably with an ab-initio calculation.
Calculation of heat capacities of light and heavy water by path-integral molecular dynamics
Shiga, Motoyuki; Shinoda, Wataru
2005-10-01
As an application of atomistic simulation methods to heat capacities, path-integral molecular dynamics has been used to calculate the constant-volume heat capacities of light and heavy water in the gas, liquid, and solid phases. While the classical simulation based on conventional molecular dynamics has estimated the heat capacities too high, the quantum simulation based on path-integral molecular dynamics has given reasonable results based on the simple point-charge/flexible potential model. The calculated heat capacities (divided by the Boltzmann constant) in the quantum simulation are 3.1 in the vapor H2O at 300 K, 6.9 in the liquid H2O at 300 K, and 4.1 in the ice IhH2O at 250 K, respectively, which are comparable to the experimental data of 3.04, 8.9, and 4.1, respectively. The quantum simulation also reproduces the isotope effect. The heat capacity in the liquid D2O has been calculated to be 10% higher than that of H2O, while it is 13% higher in the experiment. The results demonstrate that the path-integral simulation is a promising approach to quantitatively evaluate the heat capacities for molecular systems, taking account of quantum-mechanical vibrations as well as strongly anharmonic motions.
Evolutionary history and spatiotemporal dynamics of DENV-1 genotype V in the Americas.
de Bruycker-Nogueira, Fernanda; Mir, Daiana; Dos Santos, Flavia Barreto; Bello, Gonzalo
2016-11-01
The genotype V has been the most prevalent dengue virus type 1 (DENV-1) clade circulating in the Americas over the last 40years. In this study, we investigate the spatiotemporal pattern of emergence and dissemination of DENV-1 lineages in the continent. We applied phylogenetic and phylogeographic approaches to a comprehensive data set of 836 DENV-1 E gene sequences of the genotype V isolated from 46 different countries around the world over a period of 50years (1962 to 2014). Our study reveals that genetic diversity of DENV-1 genotype V in the Americas resulted from two independent introductions of this genotype from India. The first genotype V strain was most probably introduced into the Lesser Antilles at around the early 1970s and this Caribbean region becomes the source population of several DENV-1 lineages that spread in the Americas during the 1970s and 1980s. Most of those lineages appear to become extinct during the 1990s, except one that persisted in Venezuela and later spread to other American countries, dominating the DENV-1 epidemics in the region from the early 2000s onwards. The second genotype V strain of Indian origin was also most probably introduced into the Lesser Antilles at around the early 1980s. This lineage remained almost undetected for nearly 15years, until it was introduced in Northern Brazil around the middle 1990s and later spread to other country regions. These results demonstrate that different geographic regions have played a role in maintaining and spreading the DENV-1 genotype V in the Americas over time. DENV-1 genotype V lineages have originated, spread and died out in the Americas with very different dynamics and the phenomenon of lineage replacement across successive DENV-1 epidemic outbreaks was a common characteristic in most American countries.
Spur Gears Static and Dynamic Meshing Simulation and Tooth Stress Calculation
Directory of Open Access Journals (Sweden)
Jammal Ali
2015-01-01
Full Text Available Gear meshing is a complicated process, and is subjected to the simulation process in the following paper. A flexible quasi-static and dynamic finite element analysis (FEA models were built, to calculate contact principal and shear stresses. Full sized 3D spur gears are simulated under different boundary conditions. The first model, was a quasi-static analysis, where torque was used as input; and the second model, which was transient dynamic analysis, where rotational speed was used as input. The static analysis showed high stress concentration at the tooth contact point and under the contacting surface. The dynamic analysis provided the highest stress value at the different stages of gear engagement points along the line of action. Analytical and simulation result were in agreement in general, and the use of the new simulation model was discussed.
Butler, Thomas; Goldenfeld, Nigel; Mathew, Damien; Luthey-Schulten, Zaida
2009-06-01
A molecular dynamics calculation of the amino acid polar requirement is used to score the canonical genetic code. Monte Carlo simulation shows that this computational polar requirement has been optimized by the canonical genetic code, an order of magnitude more than any previously known measure, effectively ruling out a vertical evolution dynamics. The sensitivity of the optimization to the precise metric used in code scoring is consistent with code evolution having proceeded through the communal dynamics of statistical proteins using horizontal gene transfer, as recently proposed. The extreme optimization of the genetic code therefore strongly supports the idea that the genetic code evolved from a communal state of life prior to the last universal common ancestor.
Leaf trajectory calculation for dynamic multileaf collimation to realize optimized fluence profiles
Energy Technology Data Exchange (ETDEWEB)
Dirkx, M.L.P.; Heijmen, B.J.M.; Santvoort, J.P.C. van [University Hospital Rotterdam/Daniel den Hoed Cancer Center, Groene Hilledijk 301, 3075 EA Rotterdam (Netherlands)
1998-05-01
An algorithm for the calculation of the required leaf trajectories to generate optimized intensity modulated beam profiles by means of dynamic multileaf collimation is presented. This algorithm iteratively accounts for leaf transmission and collimator scatter and fully avoids tongue-and-groove underdosage effects. Tests on a large number of intensity modulated fields show that only a limited number of iterations, generally less than 10, are necessary to minimize the differences between optimized and realized fluence profiles. To assess the accuracy of the algorithm in combination with the dose calculation algorithm of the Cadplan 3D treatment planning system, predicted absolute dose distributions for optimized fluence profiles were compared with dose distributions measured on the MM50 Racetrack Microtron and resulting from the calculated leaf trajectories. Both theoretical and clinical cases yield an agreement within 2%, or within 2 mm in regions with a high dose gradient, showing that the accuracy is adequate for clinical application. (author)
Leaf trajectory calculation for dynamic multileaf collimation to realize optimized fluence profiles
Dirkx, M. L. P.; Heijmen, B. J. M.; van Santvoort, J. P. C.
1998-05-01
An algorithm for the calculation of the required leaf trajectories to generate optimized intensity modulated beam profiles by means of dynamic multileaf collimation is presented. This algorithm iteratively accounts for leaf transmission and collimator scatter and fully avoids tongue-and-groove underdosage effects. Tests on a large number of intensity modulated fields show that only a limited number of iterations, generally less than 10, are necessary to minimize the differences between optimized and realized fluence profiles. To assess the accuracy of the algorithm in combination with the dose calculation algorithm of the Cadplan 3D treatment planning system, predicted absolute dose distributions for optimized fluence profiles were compared with dose distributions measured on the MM50 Racetrack Microtron and resulting from the calculated leaf trajectories. Both theoretical and clinical cases yield an agreement within 2%, or within 2 mm in regions with a high dose gradient, showing that the accuracy is adequate for clinical application.
A method of moments for calculating dynamic responses beyond linear response theory
Institute of Scientific and Technical Information of China (English)
Kang Yan-Mei; Xu Jian-Xue; Xie Yong
2005-01-01
A method of moments for calculating the dynamic response of periodically driven overdamped nonlinear stochastic systems in the general response sense is proposed, which is a modification of the method of moments confined within linear response theory. The calculating experience suggests that the proposed technique is simple and efficient in implementation, and the comparison with stochastic simulation shows that the first three orders of susceptibilities calculated by the proposed technique have high accuracy. The dependence of the spectral amplification parameters at the first three harmonics on the noise intensity is also investigated, and another observed phenomenon of stochastic resonance in the systems induced by the location of a single periodic orbit is disclosed and explained.
Evolutionary analysis of the highly dynamic CHEK2 duplicon in anthropoids
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Fernandes António MG
2008-10-01
Full Text Available Abstract Background Segmental duplications (SDs are euchromatic portions of genomic DNA (≥ 1 kb that occur at more than one site within the genome, and typically share a high level of sequence identity (>90%. Approximately 5% of the human genome is composed of such duplicated sequences. Here we report the detailed investigation of CHEK2 duplications. CHEK2 is a multiorgan cancer susceptibility gene encoding a cell cycle checkpoint kinase acting in the DNA-damage response signalling pathway. The continuous presence of the CHEK2 gene in all eukaryotes and its important role in maintaining genome stability prompted us to investigate the duplicative evolution and phylogeny of CHEK2 and its paralogs during anthropoid evolution. Results To study CHEK2 duplicon evolution in anthropoids we applied a combination of comparative FISH and in silico analyses. Our comparative FISH results with a CHEK2 fosmid probe revealed the single-copy status of CHEK2 in New World monkeys, Old World monkeys and gibbons. Whereas a single CHEK2 duplication was detected in orangutan, a multi-site signal pattern indicated a burst of duplication in African great apes and human. Phylogenetic analysis of paralogous and ancestral CHEK2 sequences in human, chimpanzee and rhesus macaque confirmed this burst of duplication, which occurred after the radiation of orangutan and African great apes. In addition, we used inter-species quantitative PCR to determine CHEK2 copy numbers. An amplification of CHEK2 was detected in African great apes and the highest CHEK2 copy number of all analysed species was observed in the human genome. Furthermore, we detected variation in CHEK2 copy numbers within the analysed set of human samples. Conclusion Our detailed analysis revealed the highly dynamic nature of CHEK2 duplication during anthropoid evolution. We determined a burst of CHEK2 duplication after the radiation of orangutan and African great apes and identified the highest CHEK2 copy number
Directory of Open Access Journals (Sweden)
V.O. Kharchenko
2015-06-01
Full Text Available Within this paper we have the studied structural and electronic properties of zirconium crystal with vacancies from the first principles. We have defined the optimal values for the lattice constants. The corresponding densities of states and energetic spectrum were calculated. These results gave a possibility to define the Fermi structure of the zirconium crystal with vacancies. In the framework of the molecular dynamics simulations we have studied the dynamics of the ensemble of periodically located vacancies in the zirconium crystal with an increase in temperature. We have analyzed the reconstruction of atomic structure and change in the total volume of the crystal with the temperature growth. The dependencies of the volume expansion coefficient for the pure zirconium without vacancies end zirconium crystal with different vacancies concentration on the temperature were studied.
Calculating gravitationally self-consistent sea level changes driven by dynamic topography
Austermann, J.; Mitrovica, J. X.
2015-12-01
We present a generalized formalism for computing gravitationally self-consistent sea level changes driven by the combined effects of dynamic topography, geoid perturbations due to mantle convection, ice mass fluctuations and sediment redistribution on a deforming Earth. Our mathematical treatment conserves mass of the surface (ice plus ocean) load and the solid Earth. Moreover, it takes precise account of shoreline migration and the associated ocean loading. The new formalism avoids a variety of approximations adopted in previous models of sea level change driven by dynamic topography, including the assumption that a spatially fixed isostatic amplification of `air-loaded' dynamic topography accurately accounts for ocean loading effects. While our approach is valid for Earth models of arbitrary complexity, we present numerical results for a set of simple cases in which a pattern of dynamic topography is imposed, the response to surface mass loading assumes that Earth structure varies only with depth and that isostatic equilibrium is maintained at all times. These calculations, involving fluid Love number theory, indicate that the largest errors in previous predictions of sea level change driven by dynamic topography occur in regions of shoreline migration, and thus in the vicinity of most geological markers of ancient sea level. We conclude that a gravitationally self-consistent treatment of long-term sea level change is necessary in any effort to use such geological markers to estimate ancient ice volumes.
Kim, Kiyeon
2016-01-13
Understanding the evolutionary dynamics of influenza viruses is essential to control both avian and human influenza. Here, we analyze host-specific and segment-specific Tajima’s D trends of influenza A virus through a systematic review using viral sequences registered in the National Center for Biotechnology Information. To avoid bias from viral population subdivision, viral sequences were stratified according to their sampling locations and sampling years. As a result, we obtained a total of 580 datasets each of which consists of nucleotide sequences of influenza A viruses isolated from a single population of hosts at a single sampling site within a single year. By analyzing nucleotide sequences in the datasets, we found that Tajima’s D values of viral sequences were different depending on hosts and gene segments. Tajima’s D values of viruses isolated from chicken and human samples showed negative, suggesting purifying selection or a rapid population growth of the viruses. The negative Tajima’s D values in rapidly growing viral population were also observed in computer simulations. Tajima’s D values of PB2, PB1, PA, NP, and M genes of the viruses circulating in wild mallards were close to zero, suggesting that these genes have undergone neutral selection in constant-sized population. On the other hand, Tajima’s D values of HA and NA genes of these viruses were positive, indicating HA and NA have undergone balancing selection in wild mallards. Taken together, these results indicated the existence of unknown factors that maintain viral subtypes in wild mallards.
An efficient method for calculation of dynamic logarithmic gains in biochemical systems theory.
Shiraishi, Fumihide; Hatoh, Yuji; Irie, Toshinori
2005-05-07
Biochemical systems theory (BST) characterizes a given biochemical system based on the logarithmic gains, rate-constant sensitivities and kinetic-order sensitivities defined at a steady state. This paper describes an efficient method for calculation of the time courses of logarithmic gains, i.e. dynamic logarithmic gains L(Xi, Xj; t), which expresses the percentage change in the value of a dependent variable Xi at a time t in response to an infinitesimal percentage change in the value of an independent variable Xj at t=0. In this method, one first recasts the ordinary differential equations for the dependent variables into an exact canonical nonlinear representation (GMA system) through appropriate transformations of variables. Owing to the structured mathematical form of this representation, the recast system can be fully described by a set of numeric parameters, and the differential equations for the dynamic logarithmic gains can be set up automatically without resource to computer algebra. A simple general-purpose computer program can thus be written that requires only the relevant numeric parameters as input to calculate the time courses of the variables and of the dynamic logarithmic gains for both concentrations and fluxes. Unlike other methods, the proposed method does not require to derive any expression for the partial differentiation of flux expressions with respect to each independent variable. The proposed method has been applied to two kinds of reaction models to elucidate its usefulness.
Calculation of the neutron electric dipole moment with two dynamical flavors of domain wall fermions
Berruto, F; Orginos, K; Soni, A
2005-01-01
We present a study of the neutron electric dipole moment ($\\vec d_N$) within the framework of lattice QCD with two flavors of dynamical lig ht quarks. The dipole moment is sensitive to the topological structure of the gaug e fields, and accuracy can only be achieved by using dynamical, or sea quark, calc ulations. However, the topological charge evolves slowly in these calculations, le ading to a relatively large uncertainty in $\\vec d_N$. It is shown, using quenched configurations, that a better sampling of the charge d istribution reduces this problem, but because the CP even part of the fermion determinant is absent, both the topological charge dis tribution and $\\vec d_N$ are pathological in the chiral limit. We discuss the statistical and systematic uncertainties arising from the topological charge distr ibution and unphysical size of the quark mass in our calculations and prospects fo r eliminating them. Our calculations employ the RBC collaboration two flavor domain wall fermion and DBW2 gauge action l...
Wei, Xing
2016-01-01
For understanding magnetic effects on dynamical tides, we study the rotating magneto-hydrodynamic (MHD) flow driven by harmonic forcing. The linear responses are analytically derived in a periodic box under the local WKB approximation. Both the kinetic and Ohmic dissipations at the resonant frequencies are calculated and the various parameters are investigated. Although magnetic pressure may be negligible compared to thermal pressure, magnetic field can be important for the first-order perturbation, e.g. dynamical tides. It is found that magnetic field splits the resonant frequency, namely the rotating hydrodynamic flow has only one resonant frequency but the rotating MHD flow has two, one positive and the other negative. In the weak field regime the dissipations are asymmetric around the two resonant frequencies and this asymmetry is more striking with a weaker magnetic field. It is also found that both the kinetic and Ohmic dissipations at the resonant frequencies are inversely proportional to the Ekman num...
Calculation technique for simulation of wave and fracture dynamics in a reinforced sheet
Ayzenberg-Stepanenko, M; Osharovich, G
2011-01-01
Mathematical models and computer algorithms are developed to calculate dynamic stress concentration and fracture wave propagation in a reinforced composite sheet. The composite consists of a regular system alternating extensible fibers and pliable adhesive layers. In computer simulations, we derive difference algorithms preventing or minimizing the parasite distortions caused by the mesh dispersion and obtain precise numerical solutions in the plane fracture problem of a pre-stretched sheet along the fibers. Interactive effects of microscale dynamic deformation and multiple damage in fibers and adhesive are studied. Two engineering models of the composite are considered: the first assumes that adhesive can be represented by inertionless bonds of constant stiffness, while in the second one an adhesive is described by inertial medium perceived shear stresses. Comparison of results allows the evaluation of facilities of models in wave and fracture patterns analysis.
Dynamical analysis of tRNA Gln-GlnRS complex using normal mode calculation
Nakamura, Shugo; Ikeguchi, Mitsunori; Shimizu, Kentaro
2003-04-01
We applied normal mode calculation in internal coordinates to a complex of glutamine transfer RNA (tRNA Gln) and glutaminyl-tRNA synthetase (GlnRS). Calculated deviations of atoms agreed well with those obtained from X-ray data. The differences of motions corresponding to low mode frequencies between the free state and the complex state were analyzed. For GlnRS, many motions in the free state were conserved in the complex state, while the dynamics of tRNA Gln was largely affected by the complex formation. Superimposed images of the conserved and non-conserved motions of tRNA Gln clearly indicated the restricted direction of motions in the complex.
Takaba, Hiromitsu; Kimura, Shou; Alam, Md. Khorshed
2017-03-01
Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.
Time-reversed particle dynamics calculation with field line tracing at Titan - an update
Bebesi, Zsofia; Erdos, Geza; Szego, Karoly; Juhasz, Antal; Lukacs, Katalin
2014-05-01
We use CAPS-IMS Singles data of Cassini measured between 2004 and 2010 to investigate the pickup process and dynamics of ions originating from Titan's atmosphere. A 4th order Runge-Kutta method was applied to calculate the test particle trajectories in a time reversed scenario, in the curved magnetic environment. We evaluated the minimum variance directions along the S/C trajectory for all Cassini flybys during which the CAPS instrument was in operation, and assumed that the field was homogeneous perpendicular to the minimum variance direction. We calculated the magnetic field lines with this method along the flyby orbits and we could determine those observational intervals when Cassini and the upper atmosphere of Titan could be magnetically connected. We used three ion species (1, 2 and 16 amu ions) for time reversed tracking, and also considered the categorization of Rymer et al. (2009) and Nemeth et al. (2011) for further features studies.
Belyaev, Andrey K.; Domcke, Wolfgang; Lasser, Caroline; Trigila, Giulio
2015-03-01
The Landau-Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs a recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Three different time scales are detected for the nuclear dynamics: Ultrafast Jahn-Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; and relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs. Beyond 100 fs, the adiabatic electronic populations are nearly constant due to a dynamic equilibrium between the three states. The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experimental evidence that the ammonia cation is nonfluorescent.
Dynamic mathematical model and numerical calculation method on spontaneous combustion of loose coal
Institute of Scientific and Technical Information of China (English)
WEN Hu(文虎)
2003-01-01
Through the experiment of coal spontaneous combustion and relationship particle size with oxidation character of loose coal, some calculation formula of characteristic parameters is got in the process of coal spontaneous combustion. According to these theories of porous medium hydrodynamics, mass transfer and heat transfer, mathematical models of air leak field, oxygen concentration field and temperature field are set up. Through experimental and theoretical analysis, 3-D dynamic mathematical model of coal spontaneous combustion is set up. The method of ascertaining boundary condition of model is analyzed, and finite difference method is adopted to solve 2-D mathematical model.
Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations
Poater, Albert
2014-05-25
In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.
Structure of thallium and lead calculated from Shaw local pseudopotential and molecular dynamics
Directory of Open Access Journals (Sweden)
Gasser J. G.
2011-05-01
Full Text Available Recently, we (Es Sbihi Phil. Mag 2010 have successfully calculated, by molecular dynamics, the static structure factor of liquid bismuth at different temperatures. Our results were in very good agreement with the Waseda experimental data. Our assumption was to consider the true density of states which presents a gap as measured by Indlekofer (J. Non-Cryst. Solids 1989 and calculated by Hafner-Jank (Phys. Rev. B 1990 for liquid bismuth. The number of electrons at the Fermi energy has been calculated with three conduction electrons for bismuth (number of p electrons. With this assumption, the structures were determined with an effective ion-ion potential constructed from the Shaw local Optimised Model Potential (OMP and the Ichimaru-Utsumi dielectric function. In the present paper, we generalize our assumptions to liquid thallium and lead which also present such a gap. Their calculated structures are also very close to the experimental ones. This confirms that the number of conduction electrons on the Fermi sphere is consistent with the number of p electrons as has been even shown for our electronic transport properties of liquid lead (A. Ben Abdellah, Phys. Rev. B 2003.
Compressive Loads on the Lumbar Spine During Lifting: 4D WATBAK versus Inverse Dynamics Calculations
Directory of Open Access Journals (Sweden)
M. H. Cole
2005-01-01
Full Text Available Numerous two- and three-dimensional biomechanical models exist for the purpose of assessing the stresses placed on the lumbar spine during the performance of a manual material handling task. More recently, researchers have utilised their knowledge to develop specific computer-based models that can be applied in an occupational setting; an example of which is 4D WATBAK. The model used by 4D WATBAK bases its predications on static calculations and it is assumed that these static loads reasonably depict the actual dynamic loads acting on the lumbar spine. Consequently, it was the purpose of this research to assess the agreement between the static predictions made by 4D WATBAK and those from a comparable dynamic model. Six individuals were asked to perform a series of five lifting tasks, which ranged from lifting 2.5 kg to 22.5 kg and were designed to replicate the lifting component of the Work Capacity Assessment Test used within Australia. A single perpendicularly placed video camera was used to film each performance in the sagittal plane. The resultant two-dimensional kinematic data were input into the 4D WATBAK software and a dynamic biomechanical model to quantify the compression forces acting at the L4/L5 intervertebral joint. Results of this study indicated that as the mass of the load increased from 2.5 kg to 22.5 kg, the static compression forces calculated by 4D WATBAK became increasingly less than those calculated using the dynamic model (mean difference ranged from 22.0% for 2.5 kg to 42.9% for 22.5 kg. This study suggested that, for research purposes, a validated three-dimensional dynamic model should be employed when a task becomes complex and when a more accurate indication of spinal compression or shear force is required. Additionally, although it is clear that 4D WATBAK is particularly suited to industrial applications, it is suggested that the limitations of such modelling tools be carefully considered when task-risk and employee
Tao, Wei; Shen, Zheng-Kang; Zhang, Yong
2016-04-01
The Longmen Shan, located in the conjunction of the eastern margin the Tibet plateau and Sichuan basin, is a typical area for studying the deformation pattern of the Tibet plateau. Following the 2008 Mw 7.9 Wenchuan earthquake (WE) rupturing the Longmen Shan Fault (LSF), a great deal of observations and studies on geology, geophysics, and geodesy have been carried out for this region, with results published successively in recent years. Using the 2D viscoelastic finite element model, introducing the rate-state friction law to the fault, this thesis makes modeling of the earthquake recurrence process and the dynamic evolutionary processes in an earthquake cycle of 10 thousand years. By analyzing the displacement, velocity, stresses, strain energy and strain energy increment fields, this work obtains the following conclusions: (1) The maximum coseismic displacement on the fault is on the surface, and the damage on the hanging wall is much more serious than that on the foot wall of the fault. If the detachment layer is absent, the coseismic displacement would be smaller and the relative displacement between the hanging wall and foot wall would also be smaller. (2) In every stage of the earthquake cycle, the velocities (especially the vertical velocities) on the hanging wall of the fault are larger than that on the food wall, and the values and the distribution patterns of the velocity fields are similar. While in the locking stage prior to the earthquake, the velocities in crust and the relative velocities between hanging wall and foot wall decrease. For the model without the detachment layer, the velocities in crust in the post-seismic stage is much larger than those in other stages. (3) The maximum principle stress and the maximum shear stress concentrate around the joint of the fault and detachment layer, therefore the earthquake would nucleate and start here. (4) The strain density distribution patterns in stages of the earthquake cycle are similar. There are two
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
A dynamic calculation model of frame supporting structures with prestressed anchors for the slope stability is proposed. The frame and soil are closely contacted in the role of prestressed anchors and they cannot be separated along the whole slope. The lateral displacement of frame and soil is nearly in phase. The movement characteristic satisfies the theory of elastic foundation beam. The frame is treated with elastic foundation beam in this model. The influence of prestressed anchors is simplified as linear spring and damped system related with velocity. Under the condition of horizontal earthquake excitation, the equation of vibration response is established by using the model of dynamic Winkler beam and the analytical solutions are obtained for simple harmonic vibration. This method is applied to a case record for illustration of its capability, in order to verify the method, 3D nonlinear FEM (ADINA) is used to analyze the seismic performance of this case, the comparative results show that the design and the analysis are safe and credible by using the proposed method. The calculation model provides a new way for earthquake analysis and seismic design of slope stability supported by frame structure with prestressed anchors.
Recknagel, Friedrich; Orr, Philip T; Cao, Hongqing
2014-01-01
Seven-day-ahead forecasting models of Cylindrospermopsis raciborskii in three warm-monomictic and mesotrophic reservoirs in south-east Queensland have been developed by means of water quality data from 1999 to 2010 and the hybrid evolutionary algorithm HEA. Resulting models using all measured variables as inputs as well as models using electronically measurable variables only as inputs forecasted accurately timing of overgrowth of C. raciborskii and matched well high and low magnitudes of observed bloom events with 0.45≤r(2)>0.61 and 0.4≤r(2)>0.57, respectively. The models also revealed relationships and thresholds triggering bloom events that provide valuable information on synergism between water quality conditions and population dynamics of C. raciborskii. Best performing models based on using all measured variables as inputs indicated electrical conductivity (EC) within the range of 206-280mSm(-1) as threshold above which fast growth and high abundances of C. raciborskii have been observed for the three lakes. Best models based on electronically measurable variables for the Lakes Wivenhoe and Somerset indicated a water temperature (WT) range of 25.5-32.7°C within which fast growth and high abundances of C. raciborskii can be expected. By contrast the model for Lake Samsonvale highlighted a turbidity (TURB) level of 4.8 NTU as indicator for mass developments of C. raciborskii. Experiments with online measured water quality data of the Lake Wivenhoe from 2007 to 2010 resulted in predictive models with 0.61≤r(2)>0.65 whereby again similar levels of EC and WT have been discovered as thresholds for outgrowth of C. raciborskii. The highest validity of r(2)=0.75 for an in situ data-based model has been achieved after considering time lags for EC by 7 days and dissolved oxygen by 1 day. These time lags have been discovered by a systematic screening of all possible combinations of time lags between 0 and 10 days for all electronically measurable variables. The so
DEFF Research Database (Denmark)
Levitis, Daniel
2015-01-01
of biological and cultural evolution. Demographic variation within and among human populations is influenced by our biology, and therefore by natural selection and our evolutionary background. Demographic methods are necessary for studying populations of other species, and for quantifying evolutionary fitness...
Belyaev, Andrey K; Lasser, Caroline; Trigila, Giulio
2014-01-01
The Landau--Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs the recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Four different time scales are detected for the nuclear dynamics: Ultrafast Jahn--Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs; and nearly constant ...
Directory of Open Access Journals (Sweden)
V.I. Milykh
2015-12-01
Full Text Available Attention is paid to the popular FEMM (Finite Element Method Magnetics program which is effective in the numerical calculations of the magnetic fields of electrical machines. The principles of the automated calculations providing the analysis of the dynamics of electromagnetic processes in turbo-generators are presented. This is realized in the form of a script on the algorithmic language Lua integrated with FEMM. The temporal functions of electromagnetic quantities are obtained by multi-position calculations of the magnetic field with ensuring its rotation together with the turbo-generator rotor. The developed program is universal in terms of the geometry and dimensions of turbo-generators, as well as the modes of their work with a minimum of input data in numerical form. This paper shows "extraction" of discrete temporal functions: the magnetic flux linkage of the phase stator winding; forces acting on the current-carrying and ferromagnetic elements of the structure; the magnetic induction at the fixed points; electromagnetic moment. This list can be expanded as part of the created program, as well as the use of the program can be extended to other types of electrical machines. The obtaining of a change period of any functions is provided by rotating the rotor to 60°.
Energy Technology Data Exchange (ETDEWEB)
Eisenbach, Markus [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Perera, Meewanage Dilina N. [Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics; Landau, David P [Univ. of Georgia, Athens, GA (United States). Center for Simulational Physics; Nicholson, Don M. [Univ. of North Carolina, Asheville, NC (United States). Dept. of Physics; Yin, Junqi [Univ. of Tennessee, Knoxville, TN (United States). National Inst. for Computational Sciences; Brown, Greg [Florida State Univ., Tallahassee, FL (United States). Dept. of Physics
2015-01-01
We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles-derived simulations.
CALCULATION OF THE UNIQUE HIGH-RISE BUILDING FOR EARTHQUAKES IN NONLINEAR DYNAMIC FORMULATION
Directory of Open Access Journals (Sweden)
Mkrtychev Oleg Vartanovich
2016-06-01
Full Text Available The article contains the calculation of a 80-storey high-rise building on 3-component accelerograms with different dominant frequencies. The “Akhmat Tower” belongs to the complex “Grozny-city 2” and is classified as a unique construction, its height is 400 m. During the construction unique high-rise buildings and high-rise buildings in seismic areas an additional computational studies are required, which should take into account the nonlinear nature of the design. For the case of linear instrumental-synthesized accelerograms, it is necessary to apply nonlinear dynamic methods. The studies were conducted using the software LS-DYNA, implementing the methods of direct integration of the equations of motion by the explicit scheme. The constructive scheme of the building frame is braced, the spatial stability is ensured by load-bearing interior walls, columns and hard disks, and frame metal coatings. The choice of the type and dimensions of the finite element and the step of integration is due to the ability to perform calculations in reasonable time, and to the required accuracy of calculation. For this aim the issues of convergence of the solutions on a number of settlement schemes were investigated with the terms of thickened mesh of finite elements: 0.5 m; 1 m; 2 m; 3 m. As a result of the research it was obtained that the best is to split into finite elements with a characteristic size of 2 m. The calculation of the building is made on rigid foundation. The authors used accelerograms normalized for earthquakes of 8 and 9 points on the MSK-64 scale. The destruction of the elements in the process of loading, and the interaction of the elements during their contact was taken into account, i.e. the calculation was made taking into account physical, geometrical and structural nonlinearities. The article analyzes the results of the calculation. The authors evaluated the seismic stability of the building. Possible ways to improve the seismic
Chiara, Matteo; Caruso, Marta; D'Erchia, Anna Maria; Manzari, Caterina; Fraccalvieri, Rosa; Goffredo, Elisa; Latorre, Laura; Miccolupo, Angela; Padalino, Iolanda; Santagada, Gianfranco; Chiocco, Doriano; Pesole, Graziano; Horner, David S; Parisi, Antonio
2015-07-15
Historically, genome-wide and molecular characterization of the genus Listeria has concentrated on the important human pathogen Listeria monocytogenes and a small number of closely related species, together termed Listeria sensu strictu. More recently, a number of genome sequences for more basal, and nonpathogenic, members of the Listeria genus have become available, facilitating a wider perspective on the evolution of pathogenicity and genome level evolutionary dynamics within the entire genus (termed Listeria sensu lato). Here, we have sequenced the genomes of additional Listeria fleischmannii and Listeria newyorkensis isolates and explored the dynamics of genome evolution in Listeria sensu lato. Our analyses suggest that acquisition of genetic material through gene duplication and divergence as well as through lateral gene transfer (mostly from outside Listeria) is widespread throughout the genus. Novel genetic material is apparently subject to rapid turnover. Multiple lines of evidence point to significant differences in evolutionary dynamics between the most basal Listeria subclade and all other congeners, including both sensu strictu and other sensu lato isolates. Strikingly, these differences are likely attributable to stochastic, population-level processes and contribute to observed variation in genome size across the genus. Notably, our analyses indicate that the common ancestor of Listeria sensu lato lacked flagella, which were acquired by lateral gene transfer by a common ancestor of Listeria grayi and Listeria sensu strictu, whereas a recently functionally characterized pathogenicity island, responsible for the capacity to produce cobalamin and utilize ethanolamine/propane-2-diol, was acquired in an ancestor of Listeria sensu strictu.
Liu, Hai-Jing; Tang, Zhen-Xin; Han, Xue-Min; Yang, Zhi-Ling; Zhang, Fu-Min; Yang, Hai-Ling; Liu, Yan-Jing; Zeng, Qing-Yin
2015-11-01
Whole-genome duplication (WGD), or polyploidy, is a major force in plant genome evolution. A duplicate of all genes is present in the genome immediately following a WGD event. However, the evolutionary mechanisms responsible for the loss of, or retention and subsequent functional divergence of polyploidy-derived duplicates remain largely unknown. In this study we reconstructed the evolutionary history of the glutathione S-transferase (GST) gene family from the soybean genome, and identified 72 GST duplicated gene pairs formed by a recent Glycine-specific WGD event occurring approximately 13 Ma. We found that 72% of duplicated GST gene pairs experienced gene losses or pseudogenization, whereas 28% of GST gene pairs have been retained in the soybean genome. The GST pseudogenes were under relaxed selective constraints, whereas functional GSTs were subject to strong purifying selection. Plant GST genes play important roles in stress tolerance and detoxification metabolism. By examining the gene expression responses to abiotic stresses and enzymatic properties of the ancestral and current proteins, we found that polyploidy-derived GST duplicates show the divergence in enzymatic activities. Through site-directed mutagenesis of ancestral proteins, this study revealed that nonsynonymous substitutions of key amino acid sites play an important role in the divergence of enzymatic functions of polyploidy-derived GST duplicates. These findings provide new insights into the evolutionary and functional dynamics of polyploidy-derived duplicate genes.
Shiga, Motoyuki; Tachikawa, Masanori; Miura, Shinichi
2000-12-01
We present an accurate calculational scheme for many-body systems composed of electrons and nuclei, by path integral molecular dynamics technique combined with the ab initio molecular orbital theory. Based upon the scheme, the simulation of a water molecule at room temperature is demonstrated, applying all-electron calculation at the Hartree-Fock level of theory.
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.
Burusco, Kepa K; Bruce, Neil J; Alibay, Irfan; Bryce, Richard A
2015-10-26
Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively to aid transitions over energy barriers. We illustrate the approach by using alchemical alkane transformations in solution, comparing them with the multiple independent trajectory TI (IT-TI) method. Free energy changes for transitions computed by using IT-TI grew increasingly inaccurate as the intramolecular barrier was heightened. By contrast, swarm-enhanced sampling TI (sesTI) calculations showed clear improvements in sampling efficiency, leading to more accurate computed free energy differences, even in the case of the highest barrier height. The sesTI approach, therefore, has potential in addressing chemical change in systems where conformations exist in slow exchange.
Quantitative calculation of reaction performance in sonochemical reactor by bubble dynamics
Xu, Zheng; Yasuda, Keiji; Liu, Xiao-Jun
2015-10-01
In order to design a sonochemical reactor with high reaction efficiency, it is important to clarify the size and intensity of the sonochemical reaction field. In this study, the reaction field in a sonochemical reactor is estimated from the distribution of pressure above the threshold for cavitation. The quantitation of hydroxide radical in a sonochemical reactor is obtained from the calculation of bubble dynamics and reaction equations. The distribution of the reaction field of the numerical simulation is consistent with that of the sonochemical luminescence. The sound absorption coefficient of liquid in the sonochemical reactor is much larger than that attributed to classical contributions which are heat conduction and shear viscosity. Under the dual irradiation, the reaction field becomes extensive and intensive because the acoustic pressure amplitude is intensified by the interference of two ultrasonic waves. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404245, 11204129, and 11211140039).
Quantitative calculation of reaction performance in sonochemical reactor by bubble dynamics
Institute of Scientific and Technical Information of China (English)
徐峥; 安田启司; 刘晓峻
2015-01-01
In order to design a sonochemical reactor with high reaction efficiency, it is important to clarify the size and intensity of the sonochemical reaction field. In this study, the reaction field in a sonochemical reactor is estimated from the distribution of pressure above the threshold for cavitation. The quantitation of hydroxide radical in a sonochemical reactor is obtained from the calculation of bubble dynamics and reaction equations. The distribution of the reaction field of the numerical simulation is consistent with that of the sonochemical luminescence. The sound absorption coefficient of liquid in the sonochemical reactor is much larger than that attributed to classical contributions which are heat conduction and shear viscosity. Under the dual irradiation, the reaction field becomes extensive and intensive because the acoustic pressure amplitude is intensified by the interference of two ultrasonic waves.
Lattice dynamics calculations for ferropericlase with internally consistent LDA+U method
Fukui, Hiroshi; Tsuchiya, Taku; Baron, Alfred Q. R.
2012-12-01
Vibrational densities of states and phonon dispersion relations for Mg0.875Fe0.125O ferropericlase in the high- and low-spin (HS and LS) states were calculated from first principles lattice dynamics using the internally consistent LDA+Utechnique. Finite-temperature thermodynamic properties were determined based on the quasi-harmonic approximation including the HS and LS mixing entropy and the magnetic entropy effects, which gave pressure and temperature variations of the low-spin fraction. Our results suggest that for thermodynamic modeling of the earth's interior, the effect of the mixed spin state cannot be ignored in the lower mantle, especially the lowermost part. The anomaly in the seismic wave velocity due to the spin crossover transition of ferropericlase, if it exists, is difficult to detect because of the wide pressure range of the transition, which is broadened by the temperature effect and the damping of the amplitude of the slow seismic wave.
Molecular dynamics simulation method for calculating fluence-dependent range profiles
Peltola, J; Keinonen, J
2003-01-01
Molecular dynamics has proven to be successful in calculating range profiles for low energy (keV) ions implanted into crystalline materials. However, for high fluences the structure of the material changes during the implantation process. The crystalline material becomes amorphized, which changes the range profiles. This damage build-up process has usually been taken into account with probabilities for changing the crystal structure during the simulation, and typically only BCA methods have been used. We present a fast MD method that simulates the damage build-up process in silicon, without bringing any free parameters to the simulation. Damage accumulation during the implantation is simulated by changing the material structure in front of path of the incoming ion. The amorphization level at each depth is proportional to the nuclear deposited energy in that depth region. The amorphization states are obtained from MD simulations of cascade damage. Silicon was used as a target material because of the large amou...
Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.; Rubio, Angel
2007-05-01
The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach.
Directory of Open Access Journals (Sweden)
Dimitriou Konstantinos
2015-01-01
Full Text Available A simple yet accurate model is developed for the dynamical simulation of profile-modified gears, considering the effects of progressive tooth engagement, stiffness, elastohydrodynamic lubricant film formation and hysteresis. The real path of contact, stiffness and elastohydrodynamic lubricant film thickness are calculated for various operating conditions and the results are input to the dynamical simulation, resulting in a prediction of the dynamic transmission error.
The effect of walking speed on local dynamic stability is sensitive to calculation methods
DEFF Research Database (Denmark)
Stenum, Jan; Bruijn, Sjoerd M; Jensen, Bente Rona
2014-01-01
Local dynamic stability has been assessed by the short-term local divergence exponent (λS), which quantifies the average rate of logarithmic divergence of infinitesimally close trajectories in state space. Both increased and decreased local dynamic stability at faster walking speeds have been......% and 140% of preferred walking speed) for 3min each, while upper body accelerations in three directions were sampled. From these time-series, λS was calculated by three different methods using: (a) a fixed time interval and expressed as logarithmic divergence per stride-time (λS-a), (b) a fixed number...... of strides and expressed as logarithmic divergence per time (λS-b) and (c) a fixed number of strides and expressed as logarithmic divergence per stride-time (λS-c). Mean preferred walking speed was 1.16±0.09m/s. There was only a minor effect of walking speed on λS-a. λS-b increased with increasing walking...
Open Quantum Dynamics Calculations with the Hierarchy Equations of Motion on Parallel Computers.
Strümpfer, Johan; Schulten, Klaus
2012-08-14
Calculating the evolution of an open quantum system, i.e., a system in contact with a thermal environment, has presented a theoretical and computational challenge for many years. With the advent of supercomputers containing large amounts of memory and many processors, the computational challenge posed by the previously intractable theoretical models can now be addressed. The hierarchy equations of motion present one such model and offer a powerful method that remained under-utilized so far due to its considerable computational expense. By exploiting concurrent processing on parallel computers the hierarchy equations of motion can be applied to biological-scale systems. Herein we introduce the quantum dynamics software PHI, that solves the hierarchical equations of motion. We describe the integrator employed by PHI and demonstrate PHI's scaling and efficiency running on large parallel computers by applying the software to the calculation of inter-complex excitation transfer between the light harvesting complexes 1 and 2 of purple photosynthetic bacteria, a 50 pigment system.
Institute of Scientific and Technical Information of China (English)
WANGShidao; HUANGPeizhu
1995-01-01
Along with underground mining, movement and deformation of overburden gradually extends in all directions and up to the ground surface and finally forms a surface subsidence basin. The surface movement progressively stabilizes until coal mining is completed and forms a stable movement basin. Two types of basins, i.e. static and dynamic subsidence basins are distinguished in the paper, a classification of the basins and a description of their characteristics are presented. Based on the analysis of measured data by Yanzhou Coal Mining Bureau, during mining operation, the movement characteristics of surface point, subsidence equation, subsidence rate equation and the law of distribution of movement parameters of surface point relative to principal section of movement basin are addressed in this paper. Moreover the calculating formula of the movement parameters for an arbitrary surface point and the expression for calculating the maximum subsidence rate are also proposed. On the basis of the findings, the movement deformation formula for an arbitrary surface point in any directions during mining operation is highlighted.
Institute of Scientific and Technical Information of China (English)
Cheng Changjun; Fan Xiaojun
2000-01-01
The relation between the Lyapunov exponent spectrun of a periodically excited non-autono mous dynamical system and the Lyapunov exponent spectrum of the corresponding autonomous system is given and the validity of the relation is verified theoretically and computationally. A direct method for calculating the Lyapunov exponent spectrum of non-autonomous dynamical systems is suggested in this paper, which makes it more convenient to calculate the Lyapunov exponent spectrum of the dynamical system periodically excited. Following the defi nition of the Lyapunov dimension D(LA) of the autonomous system, the definition of the Lyapunov dimension Dl of the non-autonomous dynamical system is also given, and the difference be- tween them is the integer 1, namely, D(A)L - DL = 1. For a quasi-poriodically excited dynamical system, similar conclusions are formed.
Multi-scale calculation based on dual domain material point method combined with molecular dynamics
Energy Technology Data Exchange (ETDEWEB)
Dhakal, Tilak Raj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-02-27
This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the
Energy Technology Data Exchange (ETDEWEB)
Rosen, A.; Sheinman, Y. (Technion-Israel Inst. of Tech., Haifa (Israel). Faculty of Aerospace Engineering)
1991-01-01
The first part of this paper included a description of a dynamic model for performance calculations of grid-connected horizontal axis wind turbines. In the second part (the present paper) the validation of the model is presented. A small part of the validation includes a comparison between the manufacturer's power curve and the results of the calculations. The majority of the validation is based on a comparison between the output power as calculated by the dynamic model and actual field measurements. The dynamic measurements require a special data acquisition system. Such a system was developed and tested, and is described in the paper. The comparisons include the power as a function of time and also the produced energy. In general, good agreement between the calculations and measurements is obtained. The accuracy of the new dynamic model is much better than the accuracy of the commonly used ''static'' method that ignores dynamic effects. The importance of including dynamic effects is presented. (author).
Daniluk, Andrzej
2007-01-01
A practical computing algorithm working in real time has been developed for calculations of the reflection high-energy electron diffraction from the molecular beam epitaxy growing surface. The calculations are based on a dynamical diffraction theory in which the electrons are scattered on a potential, which is periodic in the direction perpendicular to the surface. New version program summaryTitle of program:RHEED_v2 Catalogue identifier:ADUY_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUY_v1_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Catalogue identifier of previous version:ADUY Authors of the original program:A. Daniluk Does the new version supersede the original program:Yes Computer for which the new version is designed and others on which it has been tested: Pentium-based PC Operating systems or monitors under which the new version has been tested: Windows 9x, XP, NT, Linux Programming language used:C++ Memory required to execute with typical data:more than 1 MB Number of bits in a word:64 bits Number of processors used:1 Number of bytes in distributed program, including test data, etc.:1 074 131 No. of lines in distributed program, including test data, etc.:3408 Distribution format:tar.gz Nature of physical problem: Reflection high-energy electron diffraction (RHEED) is a very useful technique for studying the growth and the surface analysis of thin epitaxial structures prepared by the molecular beam epitaxy (MBE). RHEED rocking curves recorded from heteroepitaxial layers are used for the non-destructive evaluation of epilayer thickness and composition with a high degree of accuracy. Rocking curves from such heterostructures are often very complex because the thickness fringes from every layer beat together. Simulations based on dynamical diffraction theory are generally used to interpret the rocking curves of such structures from which very small changes in thickness and composition can be
Energy Technology Data Exchange (ETDEWEB)
Furnish, M.D.; Boslough, M.B. [Sandia National Labs., Albuquerque, NM (United States); Gray, G.T. III [Los Alamos National Lab., NM (United States); Remo, J.L. [Quantametrics, Inc., St. James, NY (United States)
1994-07-01
We describe methods for measuring dynamical properties for two material categories of interest in understanding large-scale extraterrestrial impacts: iron-nickel and underdense materials (e.g. snow). Particular material properties measured by the present methods include Hugoniot release paths and constitutive properties (stress vs. strain). The iron-nickel materials lend themselves well to conventional shock and quasi-static experiments. As examples, a suite of experiments is described including six impact tests (wave profile compression/release) over the stress range 2--20 GPa, metallography, quasi-static and split Hopkinson pressure bar (SHPB) mechanical testing, and ultrasonic mapping and sound velocity measurements. Temperature sensitivity of the dynamic behavior was measured at high and low strain rates. Among the iron-nickel materials tested, an octahedrite was found to have behavior close to that of Armco iron under shock and quasi-static conditions, while an ataxite exhibited a significantly larger quasi-static yield strength than did the octahedrite or a hexahedrite. The underdense materials pose three primary experimental difficulties. First, the samples are friable; they can melt or sublimate during storage, preparation and testing. Second, they are brittle and crushable; they cannot withstand such treatment as traditional machining or launch in a gun system. Third, with increasing porosity the calculated Hugoniot density becomes rapidly more sensitive to errors in wave time-of-arrival measurements. Carefully chosen simulants eliminate preservation (friability) difficulties, but the other difficulties remain. A family of 36 impact tests was conducted on snow and snow simulants at Sandia, yielding reliable Hugoniot and reshock states, but limited release property information. Other methods for characterizing these materials are discussed.
Furnish, M. D.; Boslough, M. B.; Gray, G. T., III; Remo, J. L.
We describe methods for measuring dynamical properties for two material categories of interest in understanding large-scale extraterrestrial impacts: iron-nickel and underdense materials (e.g. snow). Particular material properties measured by the present methods include Hugoniot release paths and constitutive properties (stress vs. strain). The iron-nickel materials lend themselves well to conventional shock and quasi-static experiments. As examples, a suite of experiments is described including six impact tests (wave profile compression/release) over the stress range 2-20 GPa, metallography, quasi-static and split Hopkinson pressure bar (SHPB) mechanical testing, and ultrasonic mapping and sound velocity measurements. Temperature sensitivity of the dynamic behavior was measured at high and low strain rates. Among the iron-nickel materials tested, an octahedrite was found to have behavior close to that of Armco iron under shock and quasi-static conditions, while an ataxite exhibited a significantly larger quasi-static yield strength than did the octahedrite or a hexahedrite. The underdense materials pose three primary experimental difficulties. First, the samples are friable; they can melt or sublimate during storage, preparation and testing. Second, they are brittle and crushable; they cannot withstand such treatment as traditional machining or launch in a gun system. Third, with increasing porosity the calculated Hugoniot density becomes rapidly more sensitive to errors in wave time-of-arrival measurements. Carefully chosen simulants eliminate preservation (friability) difficulties, but the other difficulties remain. A family of 36 impact tests was conducted on snow and snow simulants at Sandia, yielding reliable Hugoniot and reshock states, but limited release property information. Other methods for characterizing these materials are discussed.
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni; Camilloni, Carlo; Provasi, Davide; Raiteri, Paolo; Donadio, Davide; Marinelli, Fabrizio; Pietrucci, Fabio; Broglia, Ricardo A.; Parrinello, Michele
2009-10-01
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both Fortran and C/C++ codes. Program summaryProgram title: PLUMED Catalogue identifier: AEEE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Lesser GPL No. of lines in distributed program, including test data, etc.: 107 505 No. of bytes in distributed program, including test data, etc.: 2 052 759 Distribution format: tar.gz Programming language: ANSI-C Computer: Any computer capable of running an executable produced by GCC compiler Operating system: Linux/Unix RAM: Depending on the number of atoms, the method chosen and the collective variables used Classification: 23 External routines: Must be interfaced with a MD code (such as GROMACS, NAMD, DL_POLY or SANDER). Nature of problem: Calculation of free-energy surfaces for biological and condensed matter systems. Solution method: Implementation of various enhanced sampling techniques. Unusual features: PLUMED is not a stand-alone program but it must be interfaced with a MD code (such as GROMACS, NAMD, DL_POLY or SANDER) that needs to be recompiled. Each interface is provided in a patch form. Running time: Depending on the number of atoms, the method chosen and the
Directory of Open Access Journals (Sweden)
Gregory Gorelik
2014-10-01
Full Text Available In this article, we advance the concept of “evolutionary awareness,” a metacognitive framework that examines human thought and emotion from a naturalistic, evolutionary perspective. We begin by discussing the evolution and current functioning of the moral foundations on which our framework rests. Next, we discuss the possible applications of such an evolutionarily-informed ethical framework to several domains of human behavior, namely: sexual maturation, mate attraction, intrasexual competition, culture, and the separation between various academic disciplines. Finally, we discuss ways in which an evolutionary awareness can inform our cross-generational activities—which we refer to as “intergenerational extended phenotypes”—by helping us to construct a better future for ourselves, for other sentient beings, and for our environment.
Mirsakiyeva, Amina; Hugosson, Håkan W.; Crispin, Xavier; Delin, Anna
2016-12-01
We present simulation results, computed with the Car-Parrinello molecular dynamics method, at zero and ambient temperature (300 K) for poly(3,4-ethylenedioxythiophene) [PEDOT] and its selenium and tellurium derivatives PEDOS and PEDOTe, represented as 12-oligomer chains. In particular, we focus on structural parameters such as the dihedral rotation angle distribution, as well as how the charge distribution is affected by temperature. We find that for PEDOT, the dihedral angle distribution shows two distinct local maxima whereas for PEDOS and PEDOTe, the distributions only have one clear maximum. The twisting stiffness at ambient temperature appears to be larger the lighter the heteroatom (S, Se, Te) is, in contrast to the case at 0 K. As regards point charge distributions, they suggest that aromaticity increases with temperature, and also that aromaticity becomes more pronounced the lighter the heteroatom is, both at 0 K and ambient temperature. Our results agree well with previous results, where available. The bond lengths are consistent with substantial aromatic character both at 0 K and at ambient temperature. Our calculations also reproduce the expected trend of diminishing gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital with increasing atomic number of the heteroatom.
Hinrichs, Nina Singhal; Pande, Vijay S
2007-06-28
Markovian state models (MSMs) are a convenient and efficient means to compactly describe the kinetics of a molecular system as well as a formalism for using many short simulations to predict long time scale behavior. Building a MSM consists of grouping the conformations into states and estimating the transition probabilities between these states. In a previous paper, we described an efficient method for calculating the uncertainty due to finite sampling in the mean first passage time between two states. In this paper, we extend the uncertainty analysis to derive similar closed-form solutions for the distributions of the eigenvalues and eigenvectors of the transition matrix, quantities that have numerous applications when using the model. We demonstrate the accuracy of the distributions on a six-state model of the terminally blocked alanine peptide. We also show how to significantly reduce the total number of simulations necessary to build a model with a given precision using these uncertainty estimates for the blocked alanine system and for a 2454-state MSM for the dynamics of the villin headpiece.
All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution
Andoh, Y.; Yoshii, N.; Yamada, A.; Fujimoto, K.; Kojima, H.; Mizutani, K.; Nakagawa, A.; Nomoto, A.; Okazaki, S.
2014-10-01
Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 106 all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200 000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.
All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution
Energy Technology Data Exchange (ETDEWEB)
Andoh, Y.; Yoshii, N.; Yamada, A.; Kojima, H.; Mizutani, K.; Okazaki, S., E-mail: okazaki@apchem.nagoya-u.ac.jp [Department of Applied Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Fujimoto, K. [Department of Pharmacy, College of Pharmaceutical Sciences, Ritsumeikan University, Nojihigashi, Kusatsu, Shiga 525-8577 (Japan); Nakagawa, A. [Institute for Protein Research, Osaka University, Yamadaoka, Suita, Osaka 565-0871 (Japan); Nomoto, A. [Institute of Microbial Chemistry, Kamiosaki, Shinagawa-ku, Tokyo 141-0021 (Japan)
2014-10-28
Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 10{sup 6} all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200 000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.
Energy Technology Data Exchange (ETDEWEB)
Heilmann, D.B.
2007-02-15
The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)
Kitao, Akio; Harada, Ryuhei; Nishihara, Yasutaka; Tran, Duy Phuoc
2016-12-01
Parallel Cascade Selection Molecular Dynamics (PaCS-MD) was proposed as an efficient conformational sampling method to investigate conformational transition pathway of proteins. In PaCS-MD, cycles of (i) selection of initial structures for multiple independent MD simulations and (ii) conformational sampling by independent MD simulations are repeated until the convergence of the sampling. The selection is conducted so that protein conformation gradually approaches a target. The selection of snapshots is a key to enhance conformational changes by increasing the probability of rare event occurrence. Since the procedure of PaCS-MD is simple, no modification of MD programs is required; the selections of initial structures and the restart of the next cycle in the MD simulations can be handled with relatively simple scripts with straightforward implementation. Trajectories generated by PaCS-MD were further analyzed by the Markov state model (MSM), which enables calculation of free energy landscape. The combination of PaCS-MD and MSM is reported in this work.
Haskins, Justin; Kinaci, Alper; Sevik, Cem; Cagin, Tahir
2012-01-01
It is widely known that graphene and many of its derivative nanostructures have exceedingly high reported thermal conductivities (up to 4000 W/mK at 300 K). Such attractive thermal properties beg the use of these structures in practical devices; however, to implement these materials while preserving transport quality, the influence of structure on thermal conductivity should be thoroughly understood. For graphene nanostructures, having average phonon mean free paths on the order of one micron, a primary concern is how size influences the potential for heat conduction. To investigate this, we employ a novel technique to evaluate the lattice thermal conductivity from the Green-Kubo relations and equilibrium molecular dynamics in systems where phonon-boundary scattering dominates heat flow. Specifically, the thermal conductivities of graphene nanoribbons and carbon nanotubes are calculated in sizes up to 3 microns, and the relative influence of boundary scattering on thermal transport is determined to be dominant at sizes less than 1 micron, after which the thermal transport largely depends on the quality of the nanostructure interface. The method is also extended to carbon nanostructures (fullerenes) where phonon confinement, as opposed to boundary scattering, dominates, and general trends related to the influence of curvature on thermal transport in these materials are discussed.
Sarangapani, Radhakrishnan; Reddy, Sreekantha T; Sikder, Arun K
2015-04-01
Molecular dynamics simulations studies are carried out on hydroxyl terminated polyethers that are useful in energetic polymeric binder applications. Energetic polymers derived from oxetanes with heterocyclic side chains with different energetic substituents are designed and simulated under the ensembles of constant particle number, pressure, temperature (NPT) and constant particle number, volume, temperature (NVT). Specific volume of different amorphous polymeric models is predicted using NPT-MD simulations as a function of temperature. Plots of specific volume versus temperature exhibited a characteristic change in slope when amorphous systems change from glassy to rubbery state. Several material properties such as Young's, shear, and bulk modulus, Poisson's ratio, etc. are predicted from equilibrated structures and established the structure-property relations among designed polymers. Energetic performance parameters of these polymers are calculated and results reveal that the performance of the designed polymers is comparable to the benchmark energetic polymers like polyNIMMO, polyAMMO and polyBAMO. Overall, it is worthy remark that this molecular simulations study on novel energetic polyethers provides a good guidance on mastering the design principles and allows us to design novel polymers of tailored properties.
Investigating dynamic parameters in HWZPR ased on the experimental and calculated results
Energy Technology Data Exchange (ETDEWEB)
Nasrazadani, Zahra; Behfamia, Manochehar; Khosandi, Jamshid; Mirvakili, Mohammad [Reactors Research School, Nuclear Science And Technology Research Institute, Atomic Energy Organization of Iran, Esfahan (Iran, Islamic Republic of)
2016-10-15
The neutron decay constant, α, and effective delayed neutron fraction, β{sub eff}, are important parameters for the control of the dynamic behavior of nuclear reactors. For the heavy water zero power reactor (HWZPR), this document describes the measurements of the neutron decay constant by noise analysis methods, including variance to mean (VTM) ratio and endogenous pulse source (EPS) methods. The measured α is successively used to determine the experimental value of the effective delayed neutron fraction as well. According to the experimental results, β{sub eff} of the HWZPR reactor under study is equal to 7.84e-3. This value is finally used to validate the calculation of the effective delayed neutron fraction by the Monte Carlo methods that are discussed in the document. Using the Monte Carlo N-Particle (MCNP)-4C code, a β{sub eff} value of 7.58e-3 was obtained for the reactor under study. Thus, the relative difference between the β{sub eff} values determined experimentally and by Monte Carlo methods was estimated to be < 4%.
Urbina-Villalba, German; García-Sucre, Máximo; Toro-Mendoza, Jhoan
2003-12-01
In order to account for the hydrodynamic interaction (HI) between suspended particles in an average way, Honig et al. [J. Colloid Interface Sci. 36, 97 (1971)] and more recently Heyes [Mol. Phys. 87, 287 (1996)] proposed different analytical forms for the diffusion constant. While the formalism of Honig et al. strictly applies to a binary collision, the one from Heyes accounts for the dependence of the diffusion constant on the local concentration of particles. However, the analytical expression of the latter approach is more complex and depends on the particular characteristics of each system. Here we report a combined methodology, which incorporates the formula of Honig et al. at very short distances and a simple local volume-fraction correction at longer separations. As will be shown, the flocculation behavior calculated from Brownian dynamics simulations employing the present technique, is found to be similar to that of Batchelor’s tensor [J. Fluid. Mech. 74, 1 (1976); 119, 379 (1982)]. However, it corrects the anomalous coalescence found in concentrated systems as a result of the overestimation of many-body HI.
Alunno-Bruscia, Marianne; van der Veer, Henk W.; Kooijman, Sebastiaan A. L. M.
2009-08-01
The European Research Project AquaDEB (2007-2011, http://www.ifremer.fr/aquadeb/) is joining skills and expertise of some French and Dutch research institutes and universities to analyse the physiological flexibility of aquatic organisms and to link it to ecological and evolutionary processes within a common theoretical framework for quantitative bioenergetics [Kooijman, S.A.L.M., 2000. Dynamic energy and mass budgets in biological systems. Cambridge University Press, Cambridge]. The main scientific objectives in AquaDEB are i) to study and compare the sensitivity of aquatic species (mainly molluscs and fish) to environmental variability of natural or human origin, and ii) to evaluate the related consequences at different biological levels (individual, population, ecosystem) and temporal scales (life cycle, population dynamics, evolution). At mid-term life, the AquaDEB collaboration has already yielded interesting results by quantifying bio-energetic processes of various aquatic species (e.g. molluscs, fish, crustaceans, algae) with a single mathematical framework. It has also allowed to federate scientists with different backgrounds, e.g. mathematics, microbiology, ecology, chemistry, and working in different fields, e.g. aquaculture, fisheries, ecology, agronomy, ecotoxicology, climate change. For the two coming years, the focus of the AquaDEB collaboration will be in priority: (i) to compare energetic and physiological strategies among species through the DEB parameter values and to identify the factors responsible for any differences in bioenergetics and physiology; and to compare dynamic (DEB) versus static (SEB) energy models to study the physiological performance of aquatic species; (ii) to consider different scenarios of environmental disruption (excess of nutrients, diffuse or massive pollution, exploitation by man, climate change) to forecast effects on growth, reproduction and survival of key species; (iii) to scale up the models for a few species from
DEFF Research Database (Denmark)
Nash, Ulrik William
2014-01-01
The concept of evolutionary expectations descends from cue learning psychology, synthesizing ideas on rational expectations with ideas on bounded rationality, to provide support for these ideas simultaneously. Evolutionary expectations are rational, but within cognitive bounds. Moreover......, they are correlated among people who share environments because these individuals satisfice within their cognitive bounds by using cues in order of validity, as opposed to using cues arbitrarily. Any difference in expectations thereby arise from differences in cognitive ability, because two individuals with identical...... expectations emphasizes not only that causal structure changes are common in social systems but also that causal structures in social systems, and expectations about them, develop together....
Directory of Open Access Journals (Sweden)
Cleather Daniel J
2010-11-01
Full Text Available Abstract Background A vast number of biomechanical studies have employed inverse dynamics methods to calculate inter-segmental moments during movement. Although all inverse dynamics methods are rooted in classical mechanics and thus theoretically the same, there exist a number of distinct computational methods. Recent research has demonstrated a key influence of the dynamics computation of the inverse dynamics method on the calculated moments, despite the theoretical equivalence of the methods. The purpose of this study was therefore to explore the influence of the choice of inverse dynamics on the calculation of inter-segmental moments. Methods An inverse dynamics analysis was performed to analyse vertical jumping and weightlifting movements using two distinct methods. The first method was the traditional inverse dynamics approach, in this study characterized as the 3 step method, where inter-segmental moments were calculated in the local coordinate system of each segment, thus requiring multiple coordinate system transformations. The second method (the 1 step method was the recently proposed approach based on wrench notation that allows all calculations to be performed in the global coordinate system. In order to best compare the effect of the inverse dynamics computation a number of the key assumptions and methods were harmonized, in particular unit quaternions were used to parameterize rotation in both methods in order to standardize the kinematics. Results Mean peak inter-segmental moments calculated by the two methods were found to agree to 2 decimal places in all cases and were not significantly different (p > 0.05. Equally the normalized dispersions of the two methods were small. Conclusions In contrast to previously documented research the difference between the two methods was found to be negligible. This study demonstrates that the 1 and 3 step method are computationally equivalent and can thus be used interchangeably in
Ottaviani, E; Valensin, S; Franceschi, C
1998-04-16
The evolutionary perspective indicates that an immune-neuroendocrine effector system integrating innate immunity, stress and inflammation is present in invertebrates. This defense network, centered on the macrophage and exerting primitive and highly promiscuous recognition units, is very effective, ancestral and appears to have been conserved throughout evolution from invertebrates to higher vertebrates. It would seem that there was a "big bang" in the recognition system of lower vertebrates, and T and B cell repertoires, MHC and antibodies suddenly appeared. We argue that this phenomenon is the counterpart of the increasing complexity of the internal circuitry and recognition units in the effector system. The immediate consequences were a progressive enlargement of the pathogen repertoire and new problems regarding self/not-self discrimination. Probably not by chance, a new organ appeared, capable of purging cells able of excessive self recognition. This organ, the thymus, appears to be the result of a well known evolutionary strategy of re-using pre-existing material (neuroendocrine cells and mediators constituting the thymic microenvironment). This bricolage at an organ level is similar to the effect we have already described at the level of molecules and functions of the defense network, and has a general counterpart at genetic level. Thus, in vertebrates, the conserved immune-neuroendocrine effector system remains of fundamental importance in defense against pathogens, while its efficiency has increased through synergy with the new, clonotipical recognition repertoire.
Directory of Open Access Journals (Sweden)
Alberto Carmona Bayonas
2011-03-01
Full Text Available Surgery has contributed to unveil a tumor behavior that is difficult to reconcile with the models of tumorigenesis based on gradualism. The postsurgical patterns of progression include unexpected features such as distant interactions and variable rhythms. The underlying evidence can be summarized as follows: (1 the resection of the primary tumor is able to accelerate the evolution of micrometastasis in early stages, and (2 the outcome is transiently opposed in advanced tumors. The objective of this paper is to give some insight into tumorigenesis and surgery-related effects, by applying the concepts of the evolutionary theory in those tumor behaviors that gompertzian and tissular-centered models are unable to explain. According to this view, tumors are the consequence of natural selection operating at the somatic level, which is the basic mechanism of tumorigenesis, notwithstanding the complementary role of the intrinsic constrictions of complex networks. A tumor is a complicated phenomenon that entails growth, evolution and development simultaneously. So, an evo-devo perspective can explain how and why tumor subclones are able to translate competition from a metabolic level into neoangiogenesis and the immune response. The paper proposes that distant interactions are an extension of the ecological events at the local level. This notion explains the evolutionary basis for tumor dormancy, and warns against the teleological view of tumorigenesis as a process directed towards the maximization of a concrete trait such as aggressiveness.
Gündüç, Semra; Dilaver, Mehmet; Aydın, Meral; Gündüç, Yiğit
2005-02-01
In this work we have studied the dynamic scaling behavior of two scaling functions and we have shown that scaling functions obey the dynamic finite size scaling rules. Dynamic finite size scaling of scaling functions opens possibilities for a wide range of applications. As an application we have calculated the dynamic critical exponent (z) of Wolff's cluster algorithm for 2-, 3- and 4-dimensional Ising models. Configurations with vanishing initial magnetization are chosen in order to avoid complications due to initial magnetization. The observed dynamic finite size scaling behavior during early stages of the Monte Carlo simulation yields z for Wolff's cluster algorithm for 2-, 3- and 4-dimensional Ising models with vanishing values which are consistent with the values obtained from the autocorrelations. Especially, the vanishing dynamic critical exponent we obtained for d=3 implies that the Wolff algorithm is more efficient in eliminating critical slowing down in Monte Carlo simulations than previously reported.
Swynghedauw, B
2004-04-01
Nothing in biology makes sense except in the light of evolution. Evolutionary, or darwinian, medicine takes the view that contemporary diseases result from incompatibility between the conditions under which the evolutionary pressure had modified our genetic endowment and the lifestyle and dietary habits in which we are currently living, including the enhanced lifespan, the changes in dietary habits and the lack of physical activity. An evolutionary trait express a genetic polymorphism which finally improve fitness, it needs million years to become functional. A limited genetic diversity is a necessary prerequisite for evolutionary medicine. Nevertheless, search for a genetic endowment would become nearly impossible if the human races were genetically different. From a genetic point of view, homo sapiens, is homogeneous, and the so-called human races have only a socio-economic definition. Historically, Heart Failure, HF, had an infectious origin and resulted from mechanical overload which triggered mechanoconversion by using phylogenically ancient pleiotropic pathways. Adaptation was mainly caused by negative inotropism. Recently, HF was caused by a complex remodelling caused by the trophic effects of mechanics, ischemia, senescence, diabetes and, neurohormones. The generally admitted hypothesis is that cancers were largely caused by a combination of modern reproductive and dietary lifestyles mismatched with genotypic traits, plus the longer time available for a confrontation. Such a concept is illustrated for skin and breast cancers, and also for the link between cancer risk and dietary habits.
Brookes, D R; Hereward, J P; Terry, L I; Walter, G H
2015-12-01
Obligate pollination mutualisms are rare and few have been investigated deeply. This paper focuses on one such mutualism involving thrips in the genus Cycadothrips that pollinate cycads in the genus Macrozamia. Both represent old lineages relative to insects and plants generally, are endemic to Australia, and are mutually co-dependent. The phylogenetic analyses presented here demonstrate that the pollinator is much more diverse than previously considered, with each pollinator lineage being extremely specific to between one and three host species where these latter share part of their distribution. The new species diversity we demonstrate in Cycadothrips all presently falls under the species name C. chadwicki, and these different lineages diversified during two periods. An older divergence, beginning 7.3Mya (4.4-11.1, 95% HPD), resulted in three major lineages, and then further diversification within each of these three lineages took place at most 1.1Mya (0.6-1.8, 95% HPD). These divergence estimates correspond to times when aridification was increasing in Australia, suggesting that population fragmentation following climatic change has played a significant role in the evolutionary history of Cycadothrips and Macrozamia. This means that co-diversification of the host and pollinator in allopatry appears to be the dominant process affecting species diversity. Host switching is also clearly evident in the discrepancy between the divergence times of the C. chadwicki lineage and C. albrechti, about 10.8Mya (6.0-17.1, 95% HPD), and their hosts, at about 1.1Mya (0.2-3.4Mya, 95% HPD), in that the pollinator split pre-dates the origin of the associated host species of each. These results add to the body of evidence that the evolutionary processes important in obligate pollinator mutualisms are more varied than previously assumed.
Directory of Open Access Journals (Sweden)
Oliver Ratmann
2007-11-01
Full Text Available Gene duplication with subsequent interaction divergence is one of the primary driving forces in the evolution of genetic systems. Yet little is known about the precise mechanisms and the role of duplication divergence in the evolution of protein networks from the prokaryote and eukaryote domains. We developed a novel, model-based approach for Bayesian inference on biological network data that centres on approximate Bayesian computation, or likelihood-free inference. Instead of computing the intractable likelihood of the protein network topology, our method summarizes key features of the network and, based on these, uses a MCMC algorithm to approximate the posterior distribution of the model parameters. This allowed us to reliably fit a flexible mixture model that captures hallmarks of evolution by gene duplication and subfunctionalization to protein interaction network data of Helicobacter pylori and Plasmodium falciparum. The 80% credible intervals for the duplication-divergence component are [0.64, 0.98] for H. pylori and [0.87, 0.99] for P. falciparum. The remaining parameter estimates are not inconsistent with sequence data. An extensive sensitivity analysis showed that incompleteness of PIN data does not largely affect the analysis of models of protein network evolution, and that the degree sequence alone barely captures the evolutionary footprints of protein networks relative to other statistics. Our likelihood-free inference approach enables a fully Bayesian analysis of a complex and highly stochastic system that is otherwise intractable at present. Modelling the evolutionary history of PIN data, it transpires that only the simultaneous analysis of several global aspects of protein networks enables credible and consistent inference to be made from available datasets. Our results indicate that gene duplication has played a larger part in the network evolution of the eukaryote than in the prokaryote, and suggests that single gene
Chisholm, Rebecca H.; Lorenzi, Tommaso; Desvillettes, Laurent; Hughes, Barry D.
2016-08-01
Epigenetic mechanisms are increasingly recognised as integral to the adaptation of species that face environmental changes. In particular, empirical work has provided important insights into the contribution of epigenetic mechanisms to the persistence of clonal species, from which a number of verbal explanations have emerged that are suited to logical testing by proof-of-concept mathematical models. Here, we present a stochastic agent-based model and a related deterministic integrodifferential equation model for the evolution of a phenotype-structured population composed of asexually-reproducing and competing organisms which are exposed to novel environmental conditions. This setting has relevance to the study of biological systems where colonising asexual populations must survive and rapidly adapt to hostile environments, like pathogenesis, invasion and tumour metastasis. We explore how evolution might proceed when epigenetic variation in gene expression can change the reproductive capacity of individuals within the population in the new environment. Simulations and analyses of our models clarify the conditions under which certain evolutionary paths are possible and illustrate that while epigenetic mechanisms may facilitate adaptation in asexual species faced with environmental change, they can also lead to a type of "epigenetic load" and contribute to extinction. Moreover, our results offer a formal basis for the claim that constant environments favour individuals with low rates of stochastic phenotypic variation. Finally, our model provides a "proof of concept" of the verbal hypothesis that phenotypic stability is a key driver in rescuing the adaptive potential of an asexual lineage and supports the notion that intense selection pressure can, to an extent, offset the deleterious effects of high phenotypic instability and biased epimutations, and steer an asexual population back from the brink of an evolutionary dead end.
Energy Technology Data Exchange (ETDEWEB)
Hall, B.D. (Inst. de Micro- et Optoelectronique, EPFL, Lausanne (Switzerland)); Reinhard, D. (Inst. de Physique Experimentale, EPFL, Lausanne (Switzerland)); Ugarte, D. (Inst. de Physique Experimentale, EPFL, Lausanne (Switzerland))
1993-05-01
Calculations of the dynamical Debye-Scherrer electron diffraction pattern for ultrafine gold and silver particles have been performed using the multislice method. Two cluster sizes, 31 and 55 A in diameter (923 and 5083 atoms, respectively), of both f.c.c. and icosahedral structures were used, at incident voltages of 40 kV and 100 kV. (orig.)
Edirisinghe, Y; Troupis, J M; Patel, M; Smith, J; Crossett, M
2014-05-01
We used a dynamic three-dimensional (3D) mapping method to model the wrist in dynamic unrestricted dart throwers motion in three men and four women. With the aid of precision landmark identification, a 3D coordinate system was applied to the distal radius and the movement of the carpus was described. Subsequently, with dynamic 3D reconstructions and freedom to position the camera viewpoint anywhere in space, we observed the motion pathways of all carpal bones in dart throwers motion and calculated its axis of rotation. This was calculated to lie in 27° of anteversion from the coronal plane and 44° of varus angulation relative to the transverse plane. This technique is a safe and a feasible carpal imaging method to gain key information for decision making in future hand surgical and rehabilitative practices.
Pan, Zhao; Whitehead, Jared; Thomson, Scott; Truscott, Tadd
2016-08-01
Obtaining pressure field data from particle image velocimetry (PIV) is an attractive technique in fluid dynamics due to its noninvasive nature. The application of this technique generally involves integrating the pressure gradient or solving the pressure Poisson equation using a velocity field measured with PIV. However, very little research has been done to investigate the dynamics of error propagation from PIV-based velocity measurements to the pressure field calculation. Rather than measure the error through experiment, we investigate the dynamics of the error propagation by examining the Poisson equation directly. We analytically quantify the error bound in the pressure field, and are able to illustrate the mathematical roots of why and how the Poisson equation based pressure calculation propagates error from the PIV data. The results show that the error depends on the shape and type of boundary conditions, the dimensions of the flow domain, and the flow type.
Pan, Zhao; Whitehead, Jared; Thomson, Scott; Truscott, Tadd
2016-08-01
Obtaining pressure field data from particle image velocimetry (PIV) is an attractive technique in fluid dynamics due to its noninvasive nature. The application of this technique generally involves integrating the pressure gradient or solving the pressure Poisson equation using a velocity field measured with PIV. However, very little research has been done to investigate the dynamics of error propagation from PIV-based velocity measurements to the pressure field calculation. Rather than measure the error through experiment, we investigate the dynamics of the error propagation by examining the Poisson equation directly. We analytically quantify the error bound in the pressure field, and are able to illustrate the mathematical roots of why and how the Poisson equation based pressure calculation propagates error from the PIV data. The results show that the error depends on the shape and type of boundary conditions, the dimensions of the flow domain, and the flow type.
Pan, Zhao; Thomson, Scott; Truscott, Tadd
2016-01-01
Obtaining pressure field data from particle image velocimetry (PIV) is an attractive technique in fluid dynamics due to its noninvasive nature. The application of this technique generally involves integrating the pressure gradient or solving the pressure Poisson equation using a velocity field measured with PIV. However, very little research has been done to investigate the dynamics of error propagation from PIV-based velocity measurements to the pressure field calculation. Rather than measure the error through experiment, we investigate the dynamics of the error propagation by examining the Poisson equation directly. We analytically quantify the error bound in the pressure field, and are able to illustrate the mathematical roots of why and how the Poisson equation based pressure calculation propagates error from the PIV data. The results show that the error depends on the shape and type of boundary conditions, the dimensions of the flow domain, and the flow type.
Poulicard, Nils; Pacios, Luis Fernández; Gallois, Jean-Luc; Piñero, Daniel; García-Arenal, Fernando
2016-01-01
This work analyses the genetic variation and evolutionary patterns of recessive resistance loci involved in matching-allele (MA) host-pathogen interactions, focusing on the pvr2 resistance gene to potyviruses of the wild pepper Capsicum annuum glabriusculum (chiltepin). Chiltepin grows in a variety of wild habitats in Mexico, and its cultivation in home gardens started about 25 years ago. Potyvirus infection of Capsicum plants requires the physical interaction of the viral VPg with the pvr2 product, the translation initiation factor eIF4E1. Mutations impairing this interaction result in resistance, according to the MA model. The diversity of pvr2/eIF4E1 in wild and cultivated chiltepin populations from six biogeographical provinces in Mexico was analysed in 109 full-length coding sequences from 97 plants. Eleven alleles were found, and their interaction with potyvirus VPg in yeast-two-hybrid assays, plus infection assays of plants, identified six resistance alleles. Mapping resistance mutations on a pvr2/eIF4E1 model structure showed that most were around the cap-binding pocket and strongly altered its surface electrostatic potential, suggesting resistance-associated costs due to functional constraints. The pvr2/eIF4E1 phylogeny established that susceptibility was ancestral and resistance was derived. The spatial structure of pvr2/eIF4E1 diversity differed from that of neutral markers, but no evidence of selection for resistance was found in wild populations. In contrast, the resistance alleles were much more frequent, and positive selection stronger, in cultivated chiltepin populations, where diversification of pvr2/eIF4E1 was higher. This analysis of the genetic variation of a recessive resistance gene involved in MA host-pathogen interactions in populations of a wild plant show that evolutionary patterns differ according to the plant habitat, wild or cultivated. It also demonstrates that human management of the plant population has profound effects on the
First principle calculation of structure and lattice dynamics of Lu2Si2O7
Directory of Open Access Journals (Sweden)
Nazipov D.V.
2017-01-01
Full Text Available Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.
First principle calculation of structure and lattice dynamics of Lu2Si2O7
Nazipov, D. V.; Nikiforov, A. E.
2016-12-01
Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT) with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.
Institute of Scientific and Technical Information of China (English)
Ordom Brian Huot; Punya Nachappa; Cecilia Tamborindeguy
2013-01-01
Plants have evolved and diversified to reduce the damages imposed by infectious pathogens and herbivorous insects.Living in a sedentary lifestyle,plants are constantly adapting to their environment.They employ various strategies to increase performance and fitness.Thus,plants developed cost-effective strategies to defend against specific insects and pathogens.Plant defense,however,imposes selective pressure on insects and pathogens.This selective pressure provides incentives for pathogens and insects to diversify and develop strategies to counter plant defense.This results in an evolutionary arms race among plants,pathogens and insects.The ever-changing adaptations and physiological alterations among these organisms make studying plant-vector-pathogen interactions a challenging and fascinating field.Studying plant defense and plant protection requires knowledge of the relationship among organisms and the adaptive strategies each organism utilize.Therefore,this review focuses on the integral parts of plant-vectorpathogen interactions in order to understand the factors that affect plant defense and disease development.The review addresses plant-vector-pathogen co-evolution,plant defense strategies,specificity of plant defenses and plant-vector-pathogen interactions.Improving the comprehension of these factors will provide a multi-dimensional perspective for the future research in pest and disease management.
Brans, Kristien I; Govaert, Lynn; Engelen, Jessie M T; Gianuca, Andros T; Souffreau, Caroline; De Meester, Luc
2017-01-19
Urbanization causes both changes in community composition and evolutionary responses, but most studies focus on these responses in isolation. We performed an integrated analysis assessing the relative contribution of intra- and interspecific trait turnover to the observed change in zooplankton community body size in 83 cladoceran communities along urbanization gradients quantified at seven spatial scales (50-3200 m radii). We also performed a quantitative genetic analysis on 12 Daphnia magna populations along the same urbanization gradient. Body size in zooplankton communities generally declined with increasing urbanization, but the opposite was observed for communities dominated by large species. The contribution of intraspecific trait variation to community body size turnover with urbanization strongly varied with the spatial scale considered, and was highest for communities dominated by large cladoceran species and at intermediate spatial scales. Genotypic size at maturity was smaller for urban than for rural D. magna populations and for animals cultured at 24°C compared with 20°C. While local genetic adaptation likely contributed to the persistence of D. magna in the urban heat islands, buffering for the phenotypic shift to larger body sizes with increasing urbanization, community body size turnover was mainly driven by non-genetic intraspecific trait change.This article is part of the themed issue 'Human influences on evolution, and the ecological and societal consequences'.
Institute of Scientific and Technical Information of China (English)
XU Xue-song; WANG Sheng-wei
2012-01-01
In re-entry,the drilling riser hanging to the holding vessel takes on a free hanging state,waiting to be moved from the initial random position to the wellhead.For the re-entry,dynamics calculation is often done to predict the riser motion or evaluate the structural safety.A dynamics calculation method based on Flexible Segment Model (FSM) is proposed for free hanging marine risers.In FSM,a riser is discretized into a series of flexible segments.For each flexible segment,its deflection feature and external forces are analyzed independently.For the whole riser,the nonlinear governing equations are listed according to the moment equilibrium at nodes.For the solution of the nonlinear equations,a linearization iteration scheme is provided in the paper.Owing to its flexibility,each segment can match a long part of the riser body,which enables that good results can be obtained even with a small number of segments.Moreover,the linearization iteration scheme can avoid widely used Newton-Rapson iteration scheme in which the calculation stability is influenced by the initial points.The FSM-based dynamics calculation is timesaving and stable,so suitable for the shape prediction or real-time control of free hanging marine risers.
SU-E-T-465: Dose Calculation Method for Dynamic Tumor Tracking Using a Gimbal-Mounted Linac
Energy Technology Data Exchange (ETDEWEB)
Sugimoto, S; Inoue, T; Kurokawa, C; Usui, K; Sasai, K [Juntendo University, Bunkyo, Tokyo, JP (Japan); Utsunomiya, S [Niigata University, Niigata, Nigata, JP (Japan); Ebe, K [Joetsu General Hospital, Joetsu, Niigata, JP (Japan)
2014-06-01
Purpose: Dynamic tumor tracking using the gimbal-mounted linac (Vero4DRT, Mitsubishi Heavy Industries, Ltd., Japan) has been available when respiratory motion is significant. The irradiation accuracy of the dynamic tumor tracking has been reported to be excellent. In addition to the irradiation accuracy, a fast and accurate dose calculation algorithm is needed to validate the dose distribution in the presence of respiratory motion because the multiple phases of it have to be considered. A modification of dose calculation algorithm is necessary for the gimbal-mounted linac due to the degrees of freedom of gimbal swing. The dose calculation algorithm for the gimbal motion was implemented using the linear transformation between coordinate systems. Methods: The linear transformation matrices between the coordinate systems with and without gimbal swings were constructed using the combination of translation and rotation matrices. The coordinate system where the radiation source is at the origin and the beam axis along the z axis was adopted. The transformation can be divided into the translation from the radiation source to the gimbal rotation center, the two rotations around the center relating to the gimbal swings, and the translation from the gimbal center to the radiation source. After operating the transformation matrix to the phantom or patient image, the dose calculation can be performed as the no gimbal swing. The algorithm was implemented in the treatment planning system, PlanUNC (University of North Carolina, NC). The convolution/superposition algorithm was used. The dose calculations with and without gimbal swings were performed for the 3 × 3 cm{sup 2} field with the grid size of 5 mm. Results: The calculation time was about 3 minutes per beam. No significant additional time due to the gimbal swing was observed. Conclusions: The dose calculation algorithm for the finite gimbal swing was implemented. The calculation time was moderate.
Modern Dynamical Coupled-Channels Calculations for Extracting and Understanding the Nucleon Spectrum
Kamano, Hiroyuki
2016-01-01
We give an overview of recent progress in the spectroscopic study of nucleon resonances within the dynamical coupled-channels analysis of meson-production reactions. The important role of multichannel reaction dynamics in understanding various properties of nucleon resonances is emphasized.
Calculation of the Dynamic Characteristics of an Electric Arc Subjected to Forced Extinction
Nekrasov, S. A.
2016-11-01
Models and methods of calculating the currents in a free-burning arc and in an arc in an arc chute with magnetic blow and the voltages across them in the process of their extinction are considered. A comparison of calculation and experimental data has been performed.
Ab initio calculations of phonon dispersion and lattice dynamics in TlGaTe{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Jafarova, Vusala; Orudzhev, Guseyn; Alekperov, Oktay; Mamedov, Nazim; Abdullayev, Nadir; Najafov, Arzu [Institute of Physics (Innovation Sector), 33 H. Javid ave, Baku 1143 (Azerbaijan); Paucar, Raul [Institute of Physics (Innovation Sector), 33 H. Javid ave, Baku 1143 (Azerbaijan); Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino, Chiba 275-0016 (Japan); Shim, YongGu [Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 (Japan); Wakita, Kazuki [Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino, Chiba 275-0016 (Japan)
2015-06-15
This work reports the results of DFT-based calculations of phonon spectra of TlGaTe{sub 2}. The dispersion of phonon bands was calculated along the directions of Brillouin zone (BZ) that include symmetry points. The calculated phonon frequencies at the centre of BZ were compared with those obtained by Raman spectroscopy with the aid of a confocal laser microscopy system. A fairly good agreement between the calculated and experimental data was found. Complimentary, molar heat capacity at constant volume and Debye temperature were calculated in the range 5/500 K on the base of the obtained phonon density of states. The obtained temperature dependencies were compared with available experimental data.The results of comparison were satisfactory. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Directory of Open Access Journals (Sweden)
Xiaohong Li
2011-02-01
Full Text Available Aside from primary prevention, early detection remains the most effective way to decrease mortality associated with the majority of solid cancers. Previous cancer screening models are largely based on classification of at-risk populations into three conceptually defined groups (normal, cancer without symptoms, and cancer with symptoms. Unfortunately, this approach has achieved limited successes in reducing cancer mortality. With advances in molecular biology and genomic technologies, many candidate somatic genetic and epigenetic "biomarkers" have been identified as potential predictors of cancer risk. However, none have yet been validated as robust predictors of progression to cancer or shown to reduce cancer mortality. In this Perspective, we first define the necessary and sufficient conditions for precise prediction of future cancer development and early cancer detection within a simple physical model framework. We then evaluate cancer risk prediction and early detection from a dynamic clonal evolution point of view, examining the implications of dynamic clonal evolution of biomarkers and the application of clonal evolution for cancer risk management in clinical practice. Finally, we propose a framework to guide future collaborative research between mathematical modelers and biomarker researchers to design studies to investigate and model dynamic clonal evolution. This approach will allow optimization of available resources for cancer control and intervention timing based on molecular biomarkers in predicting cancer among various risk subsets that dynamically evolve over time.
Ramcharan, A. M.; Kemanian, A.; Richard, T.
2013-12-01
The largest terrestrial carbon pool is soil, storing more carbon than present in above ground biomass (Jobbagy and Jackson, 2000). In this context, soil organic carbon has gained attention as a managed sink for atmospheric CO2 emissions. The variety of models that describe soil carbon cycling reflects the relentless effort to characterize the complex nature of soil and the carbon within it. Previous works have laid out the range of mathematical approaches to soil carbon cycling but few have compared model structure performance in diverse agricultural scenarios. As interest in increasing the temporal and spatial scale of models grows, assessing the performance of different model structures is essential to drawing reasonable conclusions from model outputs. This research will address this challenge using the Evolutionary Algorithm Borg-MOEA to optimize the functionality of carbon models in a multi-objective approach to parameter estimation. Model structure performance will be assessed through analysis of multi-objective trade-offs using experimental data from twenty long-term carbon experiments across the globe. Preliminary results show a successful test of this proof of concept using a non-linear soil carbon model structure. Soil carbon dynamics were based on the amount of carbon inputs to the soil and the degree of organic matter saturation of the soil. The degree of organic matter saturation of the soil was correlated with the soil clay content. Six parameters of the non-linear soil organic carbon model were successfully optimized to steady-state conditions using Borg-MOEA and datasets from five agricultural locations in the United States. Given that more than 50% of models rely on linear soil carbon decomposition dynamics, a linear model structure was also optimized and compared to the non-linear case. Results indicate linear dynamics had a significantly lower optimization performance. Results show promise in using the Evolutionary Algorithm Borg-MOEA to assess
Betz, G
2002-01-01
To extend the time scale in molecular dynamics (MD) calculations of sputtering and ion assisted deposition we have coupled our MD calculations to a kinetic Monte Carlo (KMC) calculation. In this way we have studied surface erosion of Cu(1 0 0) under 200-600 eV Cu ion bombardment and growth of Cu on Cu(1 0 0) for deposition at thermal energies up to energies of 100 eV per atom. Target temperatures were varied from 100 to 400 K. The coupling of the MD calculation to a KMC calculation allows us to extend our calculations from a few ps, a time scale typical for MD, to times of up to seconds until the next Cu particle will impinge/be deposited on the crystal surface of about 100 nm sup 2 in size. The latter value of 1 s is quite realistic for a typical experimental sputter erosion or deposition experiment. In such a calculation thermal diffusion processes at the surface and annealing of the surface after energetic ion bombardment can be taken into account. To achieve homo-epitaxial growth of a film the results cle...
Dattani, Nikesh S
2012-01-01
This MATLAB program calculates the dynamics of the reduced density matrix of an open quantum system modeled by the Feynman-Vernon model. The user gives the program a vector describing the coordinate of an open quantum system, a hamiltonian matrix describing its energy, and a spectral distribution function and temperature describing the environment's influence on it, in addition to the open quantum system's intial density matrix and a grid of times. With this, the program returns the reduced density matrix of the open quantum system at all (or some) moments specified by that grid of times. This overall calculation can be divided into two stages: the setup of the Feynman integral, and the actual calculation of the Feynman integral for time-propagation of the density matrix. When this program calculates this propagation on a multi-core CPU, it is this propagation that is usually the rate limiting step of the calculation, but when it is calculated on a GPU, the propagation is calculated so quickly that the setup ...
Directory of Open Access Journals (Sweden)
R. Fabík
2009-10-01
Full Text Available This paper presents a new model for calculation of critical strain for initialization of dynamic recrystallization. The new model reflects the history of forming in the deformation zone during rolling. In this region of restricted deformation, the strain rate curve for the surface of the strip exhibits two peaks. These are the two reasons why the onset of dynamic recrystallization DRX near the surface of the rolled part occurs later than in theory during strip rolling. The present model had been used in a program for simulation of forming processes with the aid of FEM and a comparison between the physical experiment and a mathematical model had been drawn.
Directory of Open Access Journals (Sweden)
Olivier Arnaiz
Full Text Available Insertions of parasitic DNA within coding sequences are usually deleterious and are generally counter-selected during evolution. Thanks to nuclear dimorphism, ciliates provide unique models to study the fate of such insertions. Their germline genome undergoes extensive rearrangements during development of a new somatic macronucleus from the germline micronucleus following sexual events. In Paramecium, these rearrangements include precise excision of unique-copy Internal Eliminated Sequences (IES from the somatic DNA, requiring the activity of a domesticated piggyBac transposase, PiggyMac. We have sequenced Paramecium tetraurelia germline DNA, establishing a genome-wide catalogue of -45,000 IESs, in order to gain insight into their evolutionary origin and excision mechanism. We obtained direct evidence that PiggyMac is required for excision of all IESs. Homology with known P. tetraurelia Tc1/mariner transposons, described here, indicates that at least a fraction of IESs derive from these elements. Most IES insertions occurred before a recent whole-genome duplication that preceded diversification of the P. aurelia species complex, but IES invasion of the Paramecium genome appears to be an ongoing process. Once inserted, IESs decay rapidly by accumulation of deletions and point substitutions. Over 90% of the IESs are shorter than 150 bp and present a remarkable size distribution with a -10 bp periodicity, corresponding to the helical repeat of double-stranded DNA and suggesting DNA loop formation during assembly of a transpososome-like excision complex. IESs are equally frequent within and between coding sequences; however, excision is not 100% efficient and there is selective pressure against IES insertions, in particular within highly expressed genes. We discuss the possibility that ancient domestication of a piggyBac transposase favored subsequent propagation of transposons throughout the germline by allowing insertions in coding sequences, a
Arnaiz, Olivier; Mathy, Nathalie; Baudry, Céline; Malinsky, Sophie; Aury, Jean-Marc; Denby Wilkes, Cyril; Garnier, Olivier; Labadie, Karine; Lauderdale, Benjamin E; Le Mouël, Anne; Marmignon, Antoine; Nowacki, Mariusz; Poulain, Julie; Prajer, Malgorzata; Wincker, Patrick; Meyer, Eric; Duharcourt, Sandra; Duret, Laurent; Bétermier, Mireille; Sperling, Linda
2012-01-01
Insertions of parasitic DNA within coding sequences are usually deleterious and are generally counter-selected during evolution. Thanks to nuclear dimorphism, ciliates provide unique models to study the fate of such insertions. Their germline genome undergoes extensive rearrangements during development of a new somatic macronucleus from the germline micronucleus following sexual events. In Paramecium, these rearrangements include precise excision of unique-copy Internal Eliminated Sequences (IES) from the somatic DNA, requiring the activity of a domesticated piggyBac transposase, PiggyMac. We have sequenced Paramecium tetraurelia germline DNA, establishing a genome-wide catalogue of -45,000 IESs, in order to gain insight into their evolutionary origin and excision mechanism. We obtained direct evidence that PiggyMac is required for excision of all IESs. Homology with known P. tetraurelia Tc1/mariner transposons, described here, indicates that at least a fraction of IESs derive from these elements. Most IES insertions occurred before a recent whole-genome duplication that preceded diversification of the P. aurelia species complex, but IES invasion of the Paramecium genome appears to be an ongoing process. Once inserted, IESs decay rapidly by accumulation of deletions and point substitutions. Over 90% of the IESs are shorter than 150 bp and present a remarkable size distribution with a -10 bp periodicity, corresponding to the helical repeat of double-stranded DNA and suggesting DNA loop formation during assembly of a transpososome-like excision complex. IESs are equally frequent within and between coding sequences; however, excision is not 100% efficient and there is selective pressure against IES insertions, in particular within highly expressed genes. We discuss the possibility that ancient domestication of a piggyBac transposase favored subsequent propagation of transposons throughout the germline by allowing insertions in coding sequences, a fraction of the
Wan, Dong-Shi; Feng, Jian-Ju; Jiang, De-Chun; Mao, Kang-Shan; Duan, Yuan-Wen; Miehe, Georg; Opgenoorth, Lars
2016-04-01
Various hypotheses have been proposed about the Quaternary evolutionary history of plant species on the Qinghai-Tibet Plateau (QTP), yet only a handful of studies have considered both population genetics and ecological niche context. In this study, we proposed and compared climate refugia hypotheses based on the phylogeographic pattern of Anisodus tanguticus (three plastid DNA fragments and nuclear internal transcribed spacer regions from 32 populations) and present and past species distribution models (SDMs). We detected six plastid haplotypes in two well-differentiated lineages. Although all haplotypes could be found in its western (sampling) area, only haplotypes from one lineage occurred in its eastern area. Meanwhile, most genetic variations existed between populations (F ST = 0.822). The SDMs during the last glacial maximum and last interglacial periods showed range fragmentation in the western area and significant range contraction in the eastern area, respectively, in comparison with current potential distribution. This species may have undergone intraspecific divergence during the early Quaternary, which may have been caused by survival in different refugia during the earliest known glacial in the QTP, rather than geological isolation due to orogenesis events. Subsequently, climate oscillations during the Quaternary resulted in a dynamic distribution range for this species as well as the distribution pattern of its plastid haplotypes and nuclear genotypes. The interglacial periods may have had a greater effect on A. tanguticus than the glacial periods. Most importantly, neither genetic data nor SDM alone can fully reveal the climate refugia history of this species. We also discuss the conservation implications for this important Tibetan folk medicine plant in light of these findings and SDMs under future climate models. Together, our results underline the necessity to combine phylogeographic and SDM approaches in future investigations of the Quaternary
Hunt, Tam
2015-01-01
Evolution as an idea has a lengthy history, even though the idea of evolution is generally associated with Darwin today. Rebecca Stott provides an engaging and thoughtful overview of this history of evolutionary thinking in her 2013 book, Darwin's Ghosts: The Secret History of Evolution. Since Darwin, the debate over evolution—both how it takes place and, in a long war of words with religiously-oriented thinkers, whether it takes place—has been sustained and heated. A growing share of this de...
DEFF Research Database (Denmark)
Borg, Michael; Hansen, Anders Melchior; Bredmose, Henrik
2016-01-01
Designing floating substructures for the next generation of 10MW and larger wind turbines has introduced new challenges in capturing relevant physical effects in dynamic simulation tools. In achieving technically and economically optimal floating substructures, structural flexibility may increase...
Energy Technology Data Exchange (ETDEWEB)
Sheinman, Y.; Rosen, A. (Technion-Israel Inst. of Tech., Haifa (Israel). Faculty of Aerospace Engineering)
1991-01-01
A new model for performance calculations of grid-connected horizontal axis wind turbines is presented. This model takes into account the important dynamic characteristics of the various components comprising the turbine system, including rotor, gear-box, generator, shafts, couplings and brakes, and the grid. There is a special effort to obtain an appropriate balance between efficiency and accuracy. The model is modular and thus offers an easy implementation of new sub-models for new components, or changing of existing sub-models. The complete model of the wind turbine system is nonlinear and thus complicated. Linearization of this model leads to an eigenvalue problem that helps in understanding the dynamic characteristics of the turbine. A special reduction technique helps in reducing the size of the model and as a result increasing the model efficiency without practically decreasing its accuracy for performance calculations. (author).
Liao, David; Tlsty, Thea D
2014-08-01
The use of mathematical equations to analyse population dynamics measurements is being increasingly applied to elucidate complex dynamic processes in biological systems, including cancer. Purely 'empirical' equations may provide sufficient accuracy to support predictions and therapy design. Nevertheless, interpretation of fitting equations in terms of physical and biological propositions can provide additional insights that can be used both to refine models that prove inconsistent with data and to understand the scope of applicability of models that validate. The purpose of this tutorial is to assist readers in mathematically associating interpretations with equations and to provide guidance in choosing interpretations and experimental systems to investigate based on currently available biological knowledge, techniques in mathematical and computational analysis and methods for in vitro and in vivo experiments.
Ab initio calculation of the dynamical properties of PPP and PPV
2006-01-01
In this work, we have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam and Pnnm symmetries) and PPV (in the P21/c symmetry). Our results are in good agreement with the available experimental data. Also, we have calculated the temperature dependence of their specific heats at constant volume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable in the Pnnm structure than in the Pbam one.
Williams, Paul David; Hastings, Alan
2011-05-07
Counterintuitive dynamics of various biological phenomena occur when composite system dynamics differ qualitatively from that of their component systems. Such composite systems typically arise when modelling situations with time-varying biotic or abiotic conditions, and examples range from metapopulation dynamics to population genetic models. These biological, and related physical, phenomena can often be modelled as simple financial games, wherein capital is gained and lost through gambling. Such games have been developed and used as heuristic devices to elucidate the processes at work in generating seemingly paradoxical outcomes across a spectrum of disciplines, albeit in a field-specific, ad hoc fashion. Here, we propose that studying these simple games can provide a much deeper understanding of the fundamental principles governing paradoxical behaviours in models from a diversity of topics in evolution and ecology in which fluctuating environmental effects, whether deterministic or stochastic, are an essential aspect of the phenomenon of interest. Of particular note, we find that, for a broad class of models, the ecological concept of equilibrium reactivity provides an intuitive necessary condition that must be satisfied in order for environmental variability to promote population persistence. We contend that further investigations along these lines promise to unify aspects of the study of a range of topics, bringing questions from genetics, species persistence and coexistence and the evolution of bet-hedging strategies, under a common theoretical purview.
Murase, Yohsuke
2010-06-01
Community assembly is studied using individual-based multispecies models. The models have stochastic population dynamics with mutation, migration, and extinction of species. Mutants appear as a result of mutation of the resident species, while migrants have no correlation with the resident species. It is found that the dynamics of community assembly with mutations are quite different from the case with migrations. In contrast to mutation models, which show intermittent dynamics of quasi-steady states interrupted by sudden reorganizations of the community, migration models show smooth and gradual renewal of the community. As a consequence, instead of the 1/f diversity fluctuations found for the mutation models, 1/f2, random-walk like fluctuations are observed for the migration models. In addition, a characteristic species-lifetime distribution is found: a power law that is cut off by a "skewed" distribution in the long-lifetime regime. The latter has a longer tail than a simple exponential function, which indicates an age-dependent species-mortality function. Since this characteristic profile has been observed, both in fossil data and in several other mathematical models, we conclude that it is a universal feature of macroevolution. © 2010 Elsevier Ltd.
Evolutionary constrained optimization
Deb, Kalyanmoy
2015-01-01
This book makes available a self-contained collection of modern research addressing the general constrained optimization problems using evolutionary algorithms. Broadly the topics covered include constraint handling for single and multi-objective optimizations; penalty function based methodology; multi-objective based methodology; new constraint handling mechanism; hybrid methodology; scaling issues in constrained optimization; design of scalable test problems; parameter adaptation in constrained optimization; handling of integer, discrete and mix variables in addition to continuous variables; application of constraint handling techniques to real-world problems; and constrained optimization in dynamic environment. There is also a separate chapter on hybrid optimization, which is gaining lots of popularity nowadays due to its capability of bridging the gap between evolutionary and classical optimization. The material in the book is useful to researchers, novice, and experts alike. The book will also be useful...
Khare, Ankur; Himmetoglu, Burak; Johnson, Melissa; Norris, David J.; Cococcioni, Matteo; Aydil, Eray S.
2012-04-01
The electronic structure, lattice dynamics, and Raman spectra of the kesterite, stannite, and pre-mixed Cu-Au (PMCA) structures of Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) were calculated using density functional theory (DFT). Differences in longitudinal and transverse optical (LO-TO) splitting in kesterite, stannite, and PMCA structures can be used to differentiate them. The Γ-point phonon frequencies, which give rise to Raman scattering, exhibit small but measurable shifts, for these three structures. Experimentally measured Raman scattering from CZTS and CZTSe thin films were examined in light of DFT calculations and deconvoluted to explain subtle shifts and asymmetric line shapes often observed in CZTS and CZTSe Raman spectra. Raman spectroscopy in conjunction with ab initio calculations can be used to differentiate between kesterite, stannite, and PMCA structures of CZTS and CZTSe.
Institute of Scientific and Technical Information of China (English)
Z.J.YANG; A.J.DEEKS
2008-01-01
A frequency-domain approach based on the semi-analytical scaled boundary finite element method (SBFEM) was developed to calculate dynamic stress intensity factors (DSIFs) at bimaterial interface cracks subjected to transient loading. Be-cause the stress solutions of the SBFEM in the frequency domain are analytical in the radial direction, and the complex stress singularity at the bimaterial interface crack tip is explicitly represented in the stress solutions, the mixed-mode DSIFs were calculated directly by definition. The complex frequency-response functions of DSIFs were then used by the fast Fourier transform (FFT) and the inverse FFT to calculate time histories of DSIFs. A benchmark example was modelled. Good re-sults were obtained by modelling the example with a small number of degrees of freedom due to the semi-analytical nature of the SBFEM.
Structure and lattice dynamics of rare-earth ferroborate crystals: Ab initio calculation
Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.; Serdtsev, A. V.; Kashchenko, M. A.; Klimin, S. A.
2016-08-01
The ab initio calculation of the crystal structure and the phonon spectrum of crystals RFe3(BO3)4 ( R = Pr, Nd, Sm) has been performed in the framework of the density functional theory. The ion coordinates in the unit cell, the lattice parameters, the frequencies and the types of fundamental vibrations, and also the intensities of lines in the Raman spectrum and infrared reflection spectra have been found. The elastic constants of the crystals have been calculated. For low-frequency A 2 mode in PrFe3(BO3)4, a "seed" vibration frequency that strongly interacts with the electronic excitation on a praseodymium ion was found. The calculation results satisfactory agree with the experimental data.
Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes
Kondratyuk, Nikolay D.; Norman, Genri E.; Stegailov, Vladimir V.
2016-11-01
Diffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non-conventional long-time tails of the velocity autocorrelation function (VACF) are found for this system. Temperature dependence of the VACF tail decay exponent is defined. The proper inclusion of the long-time tail contributions to the diffusion coefficient calculation results in the consistency between G-K and E-S methods. Having considered the major factors influencing the precision of the diffusion rate calculations in comparison with experimental data (system size effects and force field parameters), we point to hydrogen nuclear quantum effects as, presumably, the last obstacle to fully consistent n-alkane description.
Parvez, Mohammad; Qhanya, Lehlohonolo Benedict; Mthakathi, Ntsane Trevor; Kgosiemang, Ipeleng Kopano Rosinah; Bamal, Hans Denis; Pagadala, Nataraj Sekhar; Xie, Ting; Yang, Haoran; Chen, Hengye; Theron, Chrispian William; Monyaki, Richie; Raselemane, Seiso Caiphus; Salewe, Vuyani; Mongale, Bogadi Lorato; Matowane, Retshedisitswe Godfrey; Abdalla, Sara Mohamed Hasaan; Booi, Wool Isaac; van Wyk, Mari; Olivier, Dedré; Boucher, Charlotte E; Nelson, David R; Tuszynski, Jack A; Blackburn, Jonathan Michael; Yu, Jae-Hyuk; Mashele, Samson Sitheni; Chen, Wanping; Syed, Khajamohiddin
2016-09-12
Since the initial identification of cytochrome P450 monooxygenases (CYPs/P450s), great progress has been made in understanding their structure-function relationship, diversity and application in producing compounds beneficial to humans. However, the molecular evolution of P450s in terms of their dynamics both at protein and DNA levels and functional conservation across kingdoms still needs investigation. In this study, we analyzed 17 598 P450s belonging to 113 P450 families (bacteria -42; fungi -19; plant -28; animal -22; plant and animal -1 and common P450 family -1) and found highly conserved and rapidly evolving P450 families. Results suggested that bacterial P450s, particularly P450s belonging to mycobacteria, are highly conserved both at protein and DNA levels. Mycobacteria possess the highest P450 diversity percentage compared to other microbes and have a high coverage of P450s (≥1%) in their genomes, as found in fungi and plants. Phylogenetic and functional analyses revealed the functional conservation of P450s despite belonging to different biological kingdoms, suggesting the adherence of P450s to their innate function such as their involvement in either generation or oxidation of steroids and structurally related molecules, fatty acids and terpenoids. This study's results offer new understanding of the dynamic structural nature of P450s.
Evolutionary disarmament in interspecific competition.
Kisdi, E; Geritz, S A
2001-12-22
Competitive asymmetry, which is the advantage of having a larger body or stronger weaponry than a contestant, drives spectacular evolutionary arms races in intraspecific competition. Similar asymmetries are well documented in interspecific competition, yet they seldom lead to exaggerated traits. Here we demonstrate that two species with substantially different size may undergo parallel coevolution towards a smaller size under the same ecological conditions where a single species would exhibit an evolutionary arms race. We show that disarmament occurs for a wide range of parameters in an ecologically explicit model of competition for a single shared resource; disarmament also occurs in a simple Lotka-Volterra competition model. A key property of both models is the interplay between evolutionary dynamics and population density. The mechanism does not rely on very specific features of the model. Thus, evolutionary disarmament may be widespread and may help to explain the lack of interspecific arms races.
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory
Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.
1990-01-01
New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.
A Simple Molecular Dynamics Lab to Calculate Viscosity as a Function of Temperature
Eckler, Logan H.; Nee, Matthew J.
2016-01-01
A simple molecular dynamics experiment is described to demonstrate transport properties for the undergraduate physical chemistry laboratory. The AMBER package is used to monitor self-diffusion in "n"-hexane. Scripts (available in the Supporting Information) make the process considerably easier for students, allowing them to focus on the…
Leuwerink, F.T.H.; Briels, W.J.
1997-01-01
The results are presented for molecular dynamics simulations of liquid 18-crown-6 using different potential models. The results offer the possibility of investigating the influence of the flexibility of the dihedral angles and the effects of the united atom approach. The radial distribution function
Theory of fads: Traveling-wave solution of evolutionary dynamics in a one-dimensional trait space
Lee, Mi Jin; Yi, Su Do; Kim, Beom Jun; Baek, Seung Ki
2015-01-01
We consider an infinite-sized population where an infinite number of traits compete simultaneously. The replicator equation with a diffusive term describes time evolution of the probability distribution over the traits due to selection and mutation on a mean-field level. We argue that this dynamics can be expressed as a variant of the Fisher equation with high-order correction terms. The equation has a traveling-wave solution, and the phase-space method shows how the wave shape depends on the correction. We compare this solution with empirical time-series data of given names in Quebec, treating it as a descriptive model for the observed patterns. Our model explains the reason that many names exhibit a similar pattern of the rise and fall as time goes by. At the same time, we have found that their dissimilarities are also statistically significant.
Toward Control of Universal Scaling in Critical Dynamics
2016-01-27
to synergistically combine two powerful and very successful theories for non-linear stochastic dynamics of cooperative multi-component systems , namely...we have now defined various tractable theoretical model systems that will allow the external control of universal dynamical scaling features through...competition models in evolutionary game theory and population dynamics . His calculations specifically address the purported mapping of these systems
Institute of Scientific and Technical Information of China (English)
俞乐; 周洪涛; 曾伟
2015-01-01
针对政府重大工程项目合谋腐败现象频频发生，对政府利益和工程质量造成严重危害的问题，为了有效抑制监理方和承包商合谋现象发生，对政府工程项目下政府、监理公司和施工承包商三方演化博弈过程进行了研究。首先在有限理性的条件下引入前进理论建立博弈模型，得到Nash均衡，然后利用演化博弈理论求得不同监理风险态度状况下的演化稳定状态，最后，利用系统动力学软件对演化博弈过程进行仿真，验证稳定策略，并通过仿真得到抑制合谋的主要因素及打击方法，分析并给出了有限理性下打击合谋的监管策略，为打击政府重大工程项目合谋提供参考。%Corruption or collusion has frequently occurred in the major government investment projects , which has already brought great harm to the interest of the government and the quality of the projects .In order to effectively restrain collusion which formed by the supervision and the contractor , an evolutionary game model was structured to analyze the collusion in bounded ra-tionality.Firstly, through the model , the Nash equilibrium and the evolutionary equilibrium in different supervision ’ s risk atti-tudes were figured out based on combining prospect theory and evolutionary game theory .Then, a system dynamics model ( SD) was built to prove equilibrium results .The stability analysis and simulation illustrate the ways to control the collusion and prove that SD model and evolutionary game theory can work in controlling collusion for the government use .
Dattani, Nikesh S.
2013-12-01
This MATLAB program calculates the dynamics of the reduced density matrix of an open quantum system modeled either by the Feynman-Vernon model or the Caldeira-Leggett model. The user gives the program a Hamiltonian matrix that describes the open quantum system as if it were in isolation, a matrix of the same size that describes how that system couples to its environment, and a spectral distribution function and temperature describing the environment’s influence on it, in addition to the open quantum system’s initial density matrix and a grid of times. With this, the program returns the reduced density matrix of the open quantum system at all moments specified by that grid of times (or just the last moment specified by the grid of times if the user makes this choice). This overall calculation can be divided into two stages: the setup of the Feynman integral, and the actual calculation of the Feynman integral for time propagation of the density matrix. When this program calculates this propagation on a multi-core CPU, it is this propagation that is usually the rate-limiting step of the calculation, but when it is calculated on a GPU, the propagation is calculated so quickly that the setup of the Feynman integral can actually become the rate-limiting step. The overhead of transferring information from the CPU to the GPU and back seems to have a negligible effect on the overall runtime of the program. When the required information cannot fit on the GPU, the user can choose to run the entire program on a CPU. Catalogue identifier: AEPX_v1_0. Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPX_v1_0.html. Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland. Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html. No. of lines in distributed program, including test data, etc.: 703. No. of bytes in distributed program, including test data, etc.: 11026. Distribution format: tar.gz. Programming
Borg, Michael; Melchior Hansen, Anders; Bredmose, Henrik
2016-09-01
Designing floating substructures for the next generation of 10MW and larger wind turbines has introduced new challenges in capturing relevant physical effects in dynamic simulation tools. In achieving technically and economically optimal floating substructures, structural flexibility may increase to the extent that it becomes relevant to include in addition to the standard rigid body substructure modes which are typically described through linear radiation-diffraction theory. This paper describes a method for the inclusion of substructural flexibility in aero-hydro-servo-elastic dynamic simulations for large-volume substructures, including wave-structure interactions, to form the basis of deriving sectional loads and stresses within the substructure. The method is applied to a case study to illustrate the implementation and relevance. It is found that the flexible mode is significantly excited in an extreme event, indicating an increase in predicted substructure internal loads.
Effective field theory calculation of conservative binary dynamics at third post-Newtonian order
Foffa, S
2011-01-01
We reproduce the two-body gravitational conservative dynamics at third post-Newtonian order for spin-less sources by using the effective field theory methods for the gravitationally bound two-body system, proposed by Goldberger and Rothstein. This result has been obtained by automatizing the computation of Feynman amplitudes within a Mathematica algorithm, paving the way for higher-order computations not yet performed by traditional methods.
Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate reaction rates?
Hele, Timothy J H
2015-01-01
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to rigorous Quantum Transition-State Theory, and we find that its long-time limit is independent of the location of the dividing surface. TRPMD rate theory is then applied to one-dimensional model systems, the atom-diatom bimolecular reactions H+H$_2$, D+MuH and F+H$_2$, and the prototypical polyatomic reaction H+CH$_4$. Above the crossover temperature, the TRPMD rate is virtually invariant to the strength of the friction applied to the internal ring-polymer normal modes, and beneath the crossover temperature the TRPMD rate generally decreases with increasing friction, in agreement with the predictions of Kramers theory. We therefore find that TRPMD is less accurate than Ring Polymer Molecular Dynamics (RPMD) for symmetric reactions, and in certain asymmetric systems closer to the q...
Vincenzi, Simone
2014-08-06
One of the most dramatic consequences of climate change will be the intensification and increased frequency of extreme events. I used numerical simulations to understand and predict the consequences of directional trend (i.e. mean state) and increased variability of a climate variable (e.g. temperature), increased probability of occurrence of point extreme events (e.g. floods), selection pressure and effect size of mutations on a quantitative trait determining individual fitness, as well as the their effects on the population and genetic dynamics of a population of moderate size. The interaction among climate trend, variability and probability of point extremes had a minor effect on risk of extinction, time to extinction and distribution of the trait after accounting for their independent effects. The survival chances of a population strongly and linearly decreased with increasing strength of selection, as well as with increasing climate trend and variability. Mutation amplitude had no effects on extinction risk, time to extinction or genetic adaptation to the new climate. Climate trend and strength of selection largely determined the shift of the mean phenotype in the population. The extinction or persistence of the populations in an 'extinction window' of 10 years was well predicted by a simple model including mean population size and mean genetic variance over a 10-year time frame preceding the 'extinction window', although genetic variance had a smaller role than population size in predicting contemporary risk of extinction.
移动商务信任的演化博弈及动态仿真①%Evolutionary Game and Dynamic Simulation of Trust in Mobile Commerce
Institute of Scientific and Technical Information of China (English)
郭零兵; 罗新星; 朱名勋
2013-01-01
用户信任是影响移动商务成功的关键因素之一，其形成与发展是一个动态演化的过程。运用演化博弈理论，研究用户信任的演化均衡状态，并应用Netlogo进行仿真。研究显示，建立潜在用户的信任，移动商家应采取主动发出可信信号；对于老用户，应致力于提升用户满意度；监管机制应随着移动商务的发展来调整其具体政策，在严格管理的同时营造适当宽松的发展环境，对受损用户的补偿和对失信商家的惩处，在初期应较大，随着监管机构提高其发现商家失信行为的概率，额度可以逐步减小。%Customer’s trust is one of the critical success factors of mobile commerce. Its formation and development is a dynamic evolutionary process. Using evolutionary game theory to study the evolution of customer trust equilibrium, and simulation application Netlogo. Studies have shown that to establish the confidence of potential users, m-merchants should take the initiative to issue a credible signal;For old users, should be committed to enhance customer satisfaction;regulatory mechanisms should adjust its policy with the development of m-commerce in the strict management create appropriate and comfortable environment for development, compensation to customers and punishment to dishonesty m-merchants should be larger at an early stage, with the regulatory authorities to improve the probability of its discovery merchants acts of dishonesty, the amount can be gradually reduced.
Evolutionary Information Theory
Mark Burgin
2013-01-01
Evolutionary information theory is a constructive approach that studies information in the context of evolutionary processes, which are ubiquitous in nature and society. In this paper, we develop foundations of evolutionary information theory, building several measures of evolutionary information and obtaining their properties. These measures are based on mathematical models of evolutionary computations, machines and automata. To measure evolutionary information in an invariant form, we const...
McAdam, Paul R.; Sullivan, Sean B.; Knox, Justin R.; Khiabanian, Hossein; Rabadan, Raul; Davies, Peter R.; Fitzgerald, J. Ross; Lowy, Franklin D.
2017-01-01
ABSTRACT Methicillin-susceptible Staphylococcus aureus (MSSA) accounts for the majority of S. aureus infections globally, and yet surprisingly little is known about its clonal evolution. We applied comparative whole-genome sequencing (WGS) analyses to epidemiologically and geographically diverse ST398-MSSA, a pandemic lineage affecting both humans and livestock. Bayesian phylogenetic analysis predicted divergence of human-associated ST398-MSSA ~40 years ago. Isolates from Midwestern pigs and veterinarians differed substantially from those in New York City (NYC). Pig ST398 strains contained a large region of recombination representing imports from multiple sequence types (STs). Phylogeographic analyses supported the spread of ST398-MSSA along local cultural and migratory links between parts of the Caribbean, North America, and France, respectively. Applying pairwise single-nucleotide polymorphism (SNP) distances as a measure of genetic relatedness between isolates, we observed that ST398 not only clustered in households but also frequently extended across local social networks. Isolates collected from environmental surfaces reflected the full diversity of colonizing individuals, highlighting their potentially critical role as reservoirs for transmission and diversification. Strikingly, we observed high within-host SNP variability compared to our previous studies on the dominant methicillin-resistant Staphylococcus aureus (MRSA) clone USA300. Our data indicate that the dynamics of colonization, persistence, and transmission differ substantially between USA300-MRSA and ST398-MSSA. Taken together, our study reveals local and international routes of transmission for a major MSSA clone, indicating key impacts of recombination and mutation on genetic diversification and highlighting important ecological differences from epidemic USA300. Our study demonstrates extensive local and international routes of transmission for a major MSSA clone despite the lack of substantial
Energy Technology Data Exchange (ETDEWEB)
Waegeneers, Nadia, E-mail: nadia.waegeneers@var.fgov.be; Ruttens, Ann; De Temmerman, Ludwig
2011-06-15
A chain model was developed to calculate the flow of cadmium from soil, drinking water and feed towards bovine tissues. The data used for model development were tissue Cd concentrations of 57 bovines and Cd concentrations in soil, feed and drinking water, sampled at the farms were the bovines were reared. Validation of the model occurred with a second set of measured tissue Cd concentrations of 93 bovines of which age and farm location were known. The exposure part of the chain model consists of two parts: (1) a soil-plant transfer model, deriving cadmium concentrations in feed from basic soil characteristics (pH and organic matter content) and soil Cd concentrations, and (2) bovine intake calculations, based on typical feed and water consumption patterns for cattle and Cd concentrations in feed and drinking water. The output of the exposure model is an animal-specific average daily Cd intake, which is then taken forward to a kinetic uptake model in which time-dependent Cd concentrations in bovine tissues are calculated. The chain model was able to account for 65%, 42% and 32% of the variation in observed kidney, liver and meat Cd concentrations in the validation study. - Research highlights: {yields} Cadmium transfer from soil, drinking water and feed to bovine tissues was modeled. {yields} The model was based on 57 bovines and corresponding feed and soil Cd concentrations. {yields} The model was validated with an independent data set of 93 bovines. {yields} The model explained 65% of variation in kidney Cd in the validation study.
Directory of Open Access Journals (Sweden)
V. I. Ovchinnikov
2007-01-01
Full Text Available The paper is devoted to the development of measuring device to register dynamic processes of electromagnetic irradiation during the treatment of materials with energy of explosion. Standard units to register main parameters of the explosion do not allow predict and control results of the process. So, to overcome disadvantages of former control units a new one has been developed applying Hall’s sensors. The device developed allows effectively register of the inductive component of the electromagnetic irradiation in wide range of temperature for many shot-time processes.
Babailov, S P; Purtov, P A; Fomin, E S
2016-08-01
An expression has been derived for the time dependence of the NMR line shape for systems with multi-site chemical exchange in the absence of spin-spin coupling, in a zero saturation limit. The dynamics of variation of the NMR line shape with time is considered in detail for the case of two-site chemical exchange. Mathematical programs have been designed for numerical simulation of the NMR spectra of chemical exchange systems. The analytical expressions obtained are useful for NMR line shape simulations for systems with photoinduced chemical exchange.
Quantum dynamics calculation of reaction probability for H+Cl2→HCl+Cl
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
We present in this paper a time-dependent quantum wave packet calculation of the initial state selected reaction probability for H + Cl2 based on the GHNS potential energy surface with total angular momentum J = 0. The effects of the translational, vibrational and rotational excitation of Cl2 on the reaction probability have been investigated. In a broad region of the translational energy, the rotational excitation enhances the reaction probability while the vibrational excitation depresses the reaction probability. The theoretical results agree well with the fact that it is an early down-hill reaction.
Quantum dynamics calculation of reaction probability for H+Cl2→HC1+Cl
Institute of Scientific and Technical Information of China (English)
王胜龙; 赵新生
2001-01-01
We present in this paper a time-dependent quantum wave packet calculation of the initial state selected reaction probability for H + CI2 based on the GHNS potential energy surface with total angular momentum J= 0. The effects of the translational, vibrational and rotational excitation of CI2 on the reaction probability have been investigated. In a broad region of the translational energy, the rotational excitation enhances the reaction probability while the vibrational excitation depresses the reaction probability. The theoretical results agree well with the fact that it is an early down-hill reaction.
Reif, Maria M; Oostenbrink, Chris
2014-01-30
The calculation of binding free energies of charged species to a target molecule is a frequently encountered problem in molecular dynamics studies of (bio-)chemical thermodynamics. Many important endogenous receptor-binding molecules, enzyme substrates, or drug molecules have a nonzero net charge. Absolute binding free energies, as well as binding free energies relative to another molecule with a different net charge will be affected by artifacts due to the used effective electrostatic interaction function and associated parameters (e.g., size of the computational box). In the present study, charging contributions to binding free energies of small oligoatomic ions to a series of model host cavities functionalized with different chemical groups are calculated with classical atomistic molecular dynamics simulation. Electrostatic interactions are treated using a lattice-summation scheme or a cutoff-truncation scheme with Barker-Watts reaction-field correction, and the simulations are conducted in boxes of different edge lengths. It is illustrated that the charging free energies of the guest molecules in water and in the host strongly depend on the applied methodology and that neglect of correction terms for the artifacts introduced by the finite size of the simulated system and the use of an effective electrostatic interaction function considerably impairs the thermodynamic interpretation of guest-host interactions. Application of correction terms for the various artifacts yields consistent results for the charging contribution to binding free energies and is thus a prerequisite for the valid interpretation or prediction of experimental data via molecular dynamics simulation. Analysis and correction of electrostatic artifacts according to the scheme proposed in the present study should therefore be considered an integral part of careful free-energy calculation studies if changes in the net charge are involved.
Directory of Open Access Journals (Sweden)
Joseph C Forbi
suggested rapid HBV/E population expansion. Additionally, skyline plot analysis showed an increase in the size of the HBV/E-infected population over the last approximately 30-40 years. CONCLUSIONS: Our data suggest a massive introduction and relatively recent HBV/E expansion in the human population in Africa. Collectively, these data show a significant shift in the HBV/E epidemic dynamics in Africa over the last century.
Born Oppenheimer Molecular Dynamics calculation of the νO-H IR spectra for acetic acid cyclic dimers
El Amine Benmalti, Mohamed; Krallafa, Abdelghani; Gaigeot, Marie-Pierre
2015-01-01
Both ab initio molecular dynamics simulations based on the Born-Oppenheimer approach calculations and a quantum theoretical model are used in order to study the IR spectrum of the acetic acid dimer in the gas phase. The theoretical model is taking into account the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two vO-H modes and the quantum direct and indirect relaxation. The IR spectra obtained from DFT-based molecular dynamics is compared with our theoretical lineshape and with experiment. Note that in a previous work we have shown that our approach reproduces satisfactorily the main futures of the IR experimental lineshapes of the acetic acid dimer [Mohamed el Amine Benmalti, Paul Blaise, H. T. Flakus, Olivier Henri-Rousseau, Chem Phys, 320(2006) 267-274.].
Institute of Scientific and Technical Information of China (English)
Long Wang; Jiachun Li; Jifu Zhou
2009-01-01
The calculation of settling speed of coarse parti-cles is firstly addressed, with accelerated Stokesian dynamics without adjustable parameters, in which far field force act-ing on the particle instead of particle velocity is chosen as dependent variables to consider inter-particle hydrodynamic interactions. The sedimentation of a simple cubic array of spherical particles is simulated and compared to the results available to verify and validate the numerical code and computational scheme. The improved method keeps the same computational cost of the order O(Nlog N) as usual accelerated Stokesian dynamics does. Then, more realistic random suspension sedimentation is investigated with the help of Mont Carlo method. The computational results agree well with experimental fitting. Finally, the sedimentation of finer cohesive particle, which is often observed in estuary environment, is presented as a further application in coastal engineering.
Malček, Michal; Bučinský, Lukáš; Valko, Marián; Biskupič, Stanislav
2015-09-01
The presented paper is focused on the calculation of hyperfine coupling constants (HFCC) of Cu (2+) ion in water environment. To simulate the conditions of the electron paramagnetic resonance (EPR) experiment in aqueous phase, molecular dynamics using the density functional theory (DFT) was employed. In total three different functionals (BLYP, B3LYP, M06) were employed for studying their suitability in describing coordination of Cu (2+) by water molecules. The system of our interest was composed of one Cu (2+) cation surrounded by a selected number (between thirty and fifty) of water molecules. Besides the non-relativistic HFCCs (Fermi contact terms) of Cu (2+) also the four-component relativistic HFCC calculations are presented. The importance of the proper evaluation of HFCCs, the inclusion of spin-orbit term, for Cu (2+) containing systems (Neese, J. Chem. Phys. 118, 3939 2003; Almeida et al., Chem. Phys. 332, 176 2007) is confirmed at the relativistic four-component level of theory.
Dimitroulis, Christos; Raptis, Theophanes; Raptis, Vasilios
2015-12-01
We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very easy to 'hack' the program so it can compute intermolecular radial distribution functions for groups of interaction sites rather than whole molecules.
Kakizaki, Akira; Takayanagi, Toshiyuki; Shiga, Motoyuki
2007-11-01
Path integral molecular dynamics simulations for the H6+ and D6+ cluster cations have been carried out in order to understand the floppy nature of their molecular structure due to quantum-mechanical fluctuation. A full-dimensional analytical potential energy surface for the ground electronic state of H6+ has been developed on the basis of accurate ab initio electronic structure calculations at the CCSD(T)/cc-pVTZ level. It is found that the outer H 2(D 2) nuclei rotate almost freely and that the probability density distributions of the central H 2(D 2) nuclei show strong spatial delocalization.
Institute of Scientific and Technical Information of China (English)
GAO Ning; LAI Wen-Sheng
2006-01-01
@@ The calculation of elastic constants of Ag/Pd superlattice thin films by molecular dynamics simulations with many-body potentials is presented. It reveals that the elastic constants C11 and C55 increase with decreasing modulation wavelength A of the films, which is consistent with experiments. However, the change of C11 and C55 with A is found to be around the values determined by a rule of mixture using bulk elastic constants of metals.No supermodulus effect is observed and it is due to cancellation between enhanced and reduced contributions to elastic constants from Ag and Pd layers subjected to compressive and tensile strains, respectively.
A DYNAMIC APPROACH TO CALCULATE SHADOW PRICES OF WATER RESOURCES FOR NINE MAJOR RIVERS IN CHINA
Institute of Scientific and Technical Information of China (English)
Jing HE; Xikang CHEN; Yong SHI
2006-01-01
China is experiencing from serious water issues. There are many differences among the Nine Major Rivers basins of China in the construction of dikes, reservoirs, floodgates, flood discharge projects, flood diversion projects, water ecological construction, water conservancy management, etc.The shadow prices of water resources for Nine Major Rivers can provide suggestions to the Chinese government. This article develops a dynamic shadow prices approach based on a multiperiod input-output optimizing model. Unlike previous approaches, the new model is based on the dynamic computable general equilibrium (DCGE) model to solve the problem of marginal long-term prices of water resources.First, definitions and algorithms of DCGE are elaborated. Second, the results of shadow prices of water resources for Nine Major Rivers in 1949-2050 in China using the National Water Conservancy input-holding-output table for Nine Major Rivers in 1999 are listed. A conclusion of this article is that the shadow prices of water resources for Nine Major Rivers are largely based on the extent of scarcity.Selling prices of water resources should be revised via the usage of parameters representing shadow prices.
Wang, Ya-Ting; Gao, Yuan-Jun; Wang, Qian; Cui, Ganglong
2017-02-02
Intramolecularly bridged diarylethenes exhibit improved photocyclization quantum yields because the anti-syn isomerization that originally suppresses photocyclization in classical diarylethenes is blocked. Experimentally, three possible channels have been proposed to interpret experimental observation, but many details of photochromic mechanism remain ambiguous. In this work we have employed a series of electronic structure methods (OM2/MRCI, DFT, TDDFT, RI-CC2, DFT/MRCI, and CASPT2) to comprehensively study excited state properties, photocyclization, and photoreversion dynamics of 1,2-dicyano[2,2]metacyclophan-1-ene. On the basis of optimized stationary points and minimum-energy conical intersections, we have refined experimentally proposed photochromic mechanism. Only an S1/S0 minimum-energy conical intersection is located; thus, we can exclude the third channel experimentally proposed. In addition, we find that both photocyclization and photoreversion processes use the same S1/S0 conical intersection to decay the S1 system to the S0 state, so we can unify the remaining two channels into one. These new insights are verified by our OM2/MRCI nonadiabatic dynamics simulations. The S1 excited-state lifetimes of photocyclization and photoreversion are estimated to be 349 and 453 fs, respectively, which are close to experimentally measured values: 240 ± 60 and 250 fs in acetonitrile solution. The present study not only interprets experimental observations and refines previously proposed mechanism but also provides new physical insights that are valuable for future experiments.
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
Lloyd-Williams, Jonathan; Monserrat, Bartomeu
Quantities derived from electron-phonon coupling matrix elements require a fine sampling of the vibrational Brillouin zone. Converged results are typically not obtainable using the direct method, in which a perturbation is frozen into the system and the total energy derivatives are calculated using a finite difference approach, because the size of simulation cell needed is prohibitively large. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1 /n1 ,m2 /n2 ,m3 /n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1, n2, and n3. This is accomplished by utilizing supercell matrices containing nonzero off-diagonal elements. We present the results of electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size for a range of systems, including the canonical example of diamond. We also demonstrate that the use of nondiagonal supercells reduces by over an order of magnitude the computational cost of obtaining converged vibrational densities of states and phonon dispersion curves. J.L.-W. is supported by the Engineering and Physical Sciences Research Council (EPSRC). B.M. is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. This work was supported by EPSRC Grants EP/J017639/1 and EP/K013564/1.
Calculating the dynamics of High Explosive Violent Response (HEVR) after ignition
Energy Technology Data Exchange (ETDEWEB)
Reaugh, J E
2008-10-15
. Such measures include damage to the confinement, the velocity and fragment size distributions from what was the confinement, and air blast. In the first phase (advisory) model described in [1], the surface to volume ratio and the ignition parameter are calibrated by comparison with experiments using the UK explosive. In order to achieve the second phase (interactive) model, and so calculate the pressure developed and the velocity imparted to the confinement, we need to calculate the spread of the ignition front, the subsequent burn behavior behind that front, and the response of unburned and partially burned explosive to pressurization. A preliminary model to do such calculations is described here.
Evolutionary principles and their practical application
DEFF Research Database (Denmark)
Hendry, A. P.; Kinnison, M. T.; Heino, M.
2011-01-01
Evolutionary principles are now routinely incorporated into medicine and agriculture. Examples include the design of treatments that slow the evolution of resistance by weeds, pests, and pathogens, and the design of breeding programs that maximize crop yield or quality. Evolutionary principles...... in these different fields, even though the underlying fundamental concepts are the same. We explore these fundamental concepts under four main themes: variation, selection, connectivity, and eco-evolutionary dynamics. Within each theme, we present several key evolutionary principles and illustrate their use...
A dynamic method for charging-up calculations: the case of GEM
Correia, P M M; Azevedo, C D R; Silva, A L M; Veenhof, R; Nemallapudi, Mythra Varun; Veloso, J F C A
2014-01-01
The simulation of Micro Pattern Gaseous Detectors (MPGDs) signal response is an important and powerful tool for the design and optimization of such detectors. However, several attempts to simulate exactly the effective charge gain have not been completely successful. Namely, the gain stability over time has not been fully understood. Charging-up of the insulator surfaces have been pointed as one of the responsible for the difference between experimental and Monte Carlo results. This work describes two iterative methods to simulate the charging-up in one MPGD device, the Gas Electron Multiplier (GEM). The first method uses a constant step for avalanches time evolution, very detailed, but slower to compute. The second method uses a dynamic step that improves the computing time. Good agreement between both methods was reached. Despite of comparison with experimental results shows that charging-up plays an important role in detectors operation, should not be the only responsible for the difference between simulat...
Institute of Scientific and Technical Information of China (English)
郭峰; 张红; 胡海泉; 程新路; 张利燕
2015-01-01
We investigate the Hugoniot curve, shock–particle velocity relations, and Chapman–Jouguet conditions of the hot dense system through molecular dynamics (MD) simulations. The detailed pathways from crystal nitromethane to reacted state by shock compression are simulated. The phase transition of N2 and CO mixture is found at about 10 GPa, and the main reason is that the dissociation of the C–O bond and the formation of C–C bond start at 10.0–11.0 GPa. The unreacted state simulations of nitromethane are consistent with shock Hugoniot data. The complete pathway from unreacted to reacted state is discussed. Through chemical species analysis, we find that the C–N bond breaking is the main event of the shock-induced nitromethane decomposition.
Yang, Jerry Zhijian
2014-01-01
Irving and Kirkwood formulism (IK formulism) provides a way to compute continuum mechanics quantities at certain location in terms of molecular variables. To make the approach more practical in computer simulation, Hardy proposed to use a spacial kernel function that couples continuum quantities with atomistic information. To reduce irrational fluctuations, Murdoch proposed to use a temporal kernel function to smooth the physical quantities obtained in Hardy's approach. In this paper, we generalize the original IK formulism to systematically incorporate both spacial and temporal average. The Cauchy stress tensor is derived in this generalized IK formulism (g-IK formulism). Analysis is given to illuminate the connection and difference between g-IK formulism and traditional temporal post-process approach. The relationship between Cauchy stress and first Piola-Kirchhoff stress is restudied in the framework of g-IK formulism. Numerical experiments using molecular dynamics are conducted to examine the analysis res...
Liu, Zhen; Zhang, Yizheng
2009-12-01
Galanthus nivalis agglutinin (GNA), a mannose-specific lectin from snowdrop bulbs, is a member of the monocot mannose-specific lectin family and exhibits antiviral activity toward HIV. In the present study, molecular dynamics (MD) simulations were performed to study the interaction between GNA and its carbohydrate ligand over a specific time span. By analysis of the secondary structures, it was observed that the GNA conformation maintains rather stable along the trajectories and the high fluctuations were only centered on the carbohydrate recognition domains. Our MD simulations also reproduced most of the hydrogen bonds observed in the x-ray crystal structure. Furthermore, the obtained MD trajectories were used to estimate the binding free energy of the complex using the molecular mechanics/Poisson Boltzmann surface area (MM-PBSA) method. It was revealed by the inspection of the binding free energy components that the major contributions to the complex stability arose from electrostatic interactions.
Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics
Directory of Open Access Journals (Sweden)
COELHO L. A. F.
1999-01-01
Full Text Available A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances.
Energy Technology Data Exchange (ETDEWEB)
Payne, J.L.; Hassan, B.
1998-09-01
Massively parallel computers have enabled the analyst to solve complicated flow fields (turbulent, chemically reacting) that were previously intractable. Calculations are presented using a massively parallel CFD code called SACCARA (Sandia Advanced Code for Compressible Aerothermodynamics Research and Analysis) currently under development at Sandia National Laboratories as part of the Department of Energy (DOE) Accelerated Strategic Computing Initiative (ASCI). Computations were made on a generic reentry vehicle in a hypersonic flowfield utilizing three different distributed parallel computers to assess the parallel efficiency of the code with increasing numbers of processors. The parallel efficiencies for the SACCARA code will be presented for cases using 1, 150, 100 and 500 processors. Computations were also made on a subsonic/transonic vehicle using both 236 and 521 processors on a grid containing approximately 14.7 million grid points. Ongoing and future plans to implement a parallel overset grid capability and couple SACCARA with other mechanics codes in a massively parallel environment are discussed.
DEFF Research Database (Denmark)
Altin, Müfit; Göksu, Ömer; Sørensen, Poul Ejnar;
2016-01-01
the simulation convergence without adding complexity to the generic models, a first order filtering approach is proposed as a phase angle calculation algorithm in the grid synchronization of the rms type 4 wind turbine models. The proposed approach provides robustness for the simulation of large scale power......In order to conduct power system simulations with high shares of wind energy, standard wind turbine models, which are aimed to be generic rms models for a wide range of wind turbine types, have been developed. As a common practice of rms simulations, the power electronic interface of wind turbines...... is assumed to be ideally synchronized, i.e. grid synchronization (e.g. PLL) is not included in simplified wind turbine models. As will be shown in this paper, this practice causes simulation convergence problems during severe voltage dips and when the loss of synchronism occurs. In order to provide...
Weisz, K; Shafer, R H; Egan, W; James, T L
1994-01-11
The solution structure of the DNA decamer d(CATTTGCATC)-d(GATGCAAATG), comprising the octamer motif of immunoglobulin genes, is determined by restrained molecular dynamics (rMD) simulations. The restraint data set includes interproton distances and torsion angles for the deoxyribose sugar ring which were previously obtained by a complete relaxation matrix analysis of the two-dimensional nuclear Overhauser enhancement (2D NOE) intensities and by the quantitative simulation of cross-peaks in double-quantum-filtered correlated (2QF-COSY) spectra. The influence of torsion angles and the number of experimental distance restraints on the structural refinement has been systematically examined. Omitting part of the experimental NOE-derived distances results in reduced restraint violations and lower R factors but impairs structural convergence in the rMD refinement. Eight separate restrained molecular dynamics simulations were carried out for 20 ps each, starting from either energy-minimized A- or B-DNA. Mutual atomic root-mean-square (rms) differences among the refined structures are well below 1 A and comparable to the rms fluctuations of the atoms about their average position, indicating convergence to essentially identical structures. The average refined structure was subjected to an additional 100 ps of rMD simulations and analyzed in terms of average torsion angles and helical parameters. The B-type duplex exhibits clear sequence-dependent variations in its geometry with a narrow minor groove at the T3.A3 tract and a large positive roll at the subsequent TG.CA step. This is accompanied by a noticeable bend of the global helix axis into the major groove. There is also evidence of significant flexibility of the sugar-phosphate backbone with rapid interconversion among different conformers.
Institute of Scientific and Technical Information of China (English)
Kohji Tashiro
2007-01-01
The crystalline phase transition of aliphatic nylon 10/10 has been investigated on the basis of the simultaneous measurement of wide-angle and small-angle X-ray scatterings, the infrared spectral measurement and the molecular dynamics calculation. An interpretation of infrared spectra taken for a series of nylon samples and the corresponding model compounds was successfully made, allowing us to assign the infrared bands of the planar-zigzag methylene segments reasonably. As a result the methylene segmental parts of molecular chains were found to experience an order-to-disorder transition in the Brill transition region, where the intermolecular hydrogen bonds are kept alive although the bond strength becomes weaker at higher temperature. The small-angle X-ray scattering data revealed a slight change in lamellar stacking mode in the transition region. The crystal structure has been found to change more remarkably in the temperature region immediately below the melting point, where the conformationally disordered chains experienced drastic rotational and translational motions without any constraints by hydrogen bonds, and the lamellar thickness increased largely along the chain axis. These experimental results were reasonably reproduced by the molecular dynamics calculation performed at the various temperatures.
Li, Ming-Juan; Liu, Ming-Xia; Zhao, Yan-Ying; Pei, Ke-Mei; Wang, Hui-Gang; Zheng, Xuming; Fang, Wei Hai
2013-10-03
The resonance Raman spectroscopic study of the excited state structural dynamics of 1,3-dimethyluracil (DMU), 5-bromo-1,3-dimethyluracil (5BrDMU), uracil, and thymine in water and acetonitrile were reported. Density functional theory calculations were carried out to help elucidate the ultraviolet electronic transitions associated with the A-, and B-band absorptions and the vibrational assignments of the resonance Raman spectra. The effect of the methylation at N1, N3 and C5 sites of pyrimidine ring on the structural dynamics of uracils in different solvents were explored on the basis of the resonance Raman intensity patterns. The relative resonance Raman intensities of DMU and 5BrDMU are computed at the B3LYP-TD level. Huge discrepancies between the experimental resonance Raman intensities and the B3LYP-TD predicted ones were observed. The underlying mechanism was briefly discussed. The decay channel through the S1((1)nπ*)/S2((1)ππ*) conical intersection and the S1((1)nπ*)/T1((3)ππ*) intersystem crossing were revealed by using the CASSCF(8,7)/6-31G(d) level of theory calculations.
Polson, James M; Montgomery, Logan G
2014-10-28
Monte Carlo simulations are used to study the behavior of two polymers under confinement in a cylindrical tube. Each polymer is modeled as a chain of hard spheres. We measure the free energy of the system, F, as a function of the distance between the centers of mass of the polymers, λ, and examine the effects on the free energy functions of varying the channel diameter D and length L, as well as the polymer length N and bending rigidity κ. For infinitely long cylinders, F is a maximum at λ = 0, and decreases with λ until the polymers are no longer in contact. For flexible chains (κ = 0), the polymers overlap along the cylinder for low λ, while above some critical value of λ they are longitudinally compressed and non-overlapping while still in contact. We find that the free energy barrier height, ΔF ≡ F(0) - F(∞), scales as ΔF/k(B)T ∼ ND(-1.93 ± 0.01), for N ⩽ 200 and D ⩽ 9σ, where σ is the monomer diameter. In addition, the overlap free energy appears to scale as F/k(B)T = Nf(λ/N; D) for sufficiently large N, where f is a function parameterized by the cylinder diameter D. For channels of finite length, the free energy barrier height increases with increasing confinement aspect ratio L/D at fixed volume fraction ϕ, and it decreases with increasing ϕ at fixed L/D. Increasing the polymer bending rigidity κ monotonically reduces the overlap free energy. For strongly confined systems, where the chain persistence length P satisfies D ≪ P, F varies linearly with λ with a slope that scales as F'(λ) ∼ -k(B)TD(-β)P(-α), where β ≈ 2 and α ≈ 0.37 for N = 200 chains. These exponent values deviate slightly from those predicted using a simple model, possibly due to insufficiently satisfying the conditions defining the Odijk regime. Finally, we use Monte Carlo dynamics simulations to examine polymer segregation dynamics for fully flexible chains and observe segregation rates that decrease with decreasing entropic force magnitude, f ≡ |d
Nishikawa, Sadakatsu; Kamimura, Eri
2011-02-03
Ultrasonic absorption coefficients in the frequency range of 0.8-220 MHz have been measured in aqueous solution of amitriptyline (3-(10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5-ylidene)-N,N-dimethyl-1-propanamine) in the concentration range from 0.20 to 0.60 mol dm(-3) at 25 °C. A single relaxational phenomenon has been observed, and the relaxation frequency is independent of the concentration. It has been also observed that the amplitude of the relaxational absorption increases linearly with the analytical concentration. From these ultrasonic relaxation data, it has been concluded that the relaxation is associated with a unimolecular reaction due to a conformational change of the solute molecule, such as a structural change due to a rotational motion of a group in the solute molecule. Molecular orbital semiempirical methods using AM1 (Austin model 1) and PM3 (modified neglect of diatomic overlap parametric method 3) have been applied to obtain the standard enthalpy of formation for amitriptyline molecule at various dihedral angles around one of the bonds in alkylamine side chain. The results have shown the two clear minimum standard enthalpies of formation for amitriptyline. From the difference of the two values, the standard enthalpy change between the two stable conformers has been calculated be 2.9 kJ mol(-1). On a rough assumption that the standard enthalpy change reflects the standard free energy change, the equilibrium constant for the rotational isomers has been estimated to be 0.31. Combining this value with the experimental ultrasonic relaxation frequency, the backward and forward rate constants have been evaluated. The standard enthalpy change of the reaction has been also estimated from the concentration dependence of the maximum absorption per wavelength, and it has been close to that calculated by the semiempirical methods. The ultrasonic absorption measurements have been also carried out in amitriptyline solution in the presence of
Dong, Lingli; Huo, Naxin; Wang, Yi; Deal, Karin; Wang, Daowen; Hu, Tiezhu; Dvorak, Jan; Anderson, Olin D; Luo, Ming-Cheng; Gu, Yong Q
2016-09-01
Prolamin and resistance gene families are important in wheat food use and in defense against pathogen attacks, respectively. To better understand the evolution of these multi-gene families, the DNA sequence of a 2.8-Mb genomic region, representing an 8.8 cM genetic interval and harboring multiple prolamin and resistance-like gene families, was analyzed in the diploid grass Aegilops tauschii, the D-genome donor of bread wheat. Comparison with orthologous regions from rice, Brachypodium, and sorghum showed that the Ae. tauschii region has undergone dramatic changes; it has acquired more than 80 non-syntenic genes and only 13 ancestral genes are shared among these grass species. These non-syntenic genes, including prolamin and resistance-like genes, originated from various genomic regions and likely moved to their present locations via sequence evolution processes involving gene duplication and translocation. Local duplication of non-syntenic genes contributed significantly to the expansion of gene families. Our analysis indicates that the insertion of prolamin-related genes occurred prior to the separation of the Brachypodieae and Triticeae lineages. Unlike in Brachypodium, inserted prolamin genes have rapidly evolved and expanded to encode different classes of major seed storage proteins in Triticeae species. Phylogenetic analyses also showed that the multiple insertions of resistance-like genes and subsequent differential expansion of each R gene family. The high frequency of non-syntenic genes and rapid local gene evolution correlate with the high recombination rate in the 2.8-Mb region with nine-fold higher than the genome-wide average. Our results demonstrate complex evolutionary dynamics in this agronomically important region of Triticeae species.
Aircraft dynamic derivatives calculation using CFD techniques%利用CFD技术计算飞行器动导数
Institute of Scientific and Technical Information of China (English)
叶川; 马东立
2013-01-01
Only the sum of aircraft pitching moment angle of attack ( AOA ) rate derivative and pitch rate derivative could be obtained by simulating the forced pitch oscillation using the unsteady flow numerical calculation method. But the dynamic stability analysis needs separate dynamic derivatives. To solve this problem, the sliding mesh was applied to simulate the forced pitch oscillation, and the sum of pitching moment AOA rate derivative and pitch rate derivative was obtained. Then the rotating reference frame was used to gain the pitching moment pitch rate derivative by simulating the steady climb movement. The rotating reference frame was also employed to acquire the rolling moment roll rate derivative by simulating the steady roll movement. The dynamic derivatives of a missile with cruciform tails and a seaplane were calculated. The results were consistent with experimental data, reference data and results acquired using other methods, indicating that this method could be used to calculate the dynamic derivatives of aircrafts with complicated configurations.%利用非定常流场数值计算方法模拟飞行器强迫俯仰振荡仅能得到俯仰力矩系数对迎角变化率和俯仰角速度的动导数之和,而动稳定性分析需要单独的动导数数值.为解决这个问题,利用滑移网格模拟强迫振荡运动,得到俯仰力矩系数对迎角变化率和俯仰角速度的动导数之和.利用旋转参考坐标系模拟定常拉升,得到俯仰力矩系数对俯仰角速度的动导数.利用旋转参考坐标系模拟匀速滚转,得到滚转力矩系数对滚转角速度的动导数.对有翼导弹和水上飞机进行了纵向和横向动导数的计算.计算结果与试验数据、文献数据以及其他方法得到的结果具有较好的一致性,表明提出的方法可用于复杂外形飞行器动导数计算.
Tremblay, Jean Christophe; Klamroth, Tillmann; Saalfrank, Peter
2008-08-28
Correlated, multielectron dynamics of "open" electronic systems within the fixed-nuclei approximation are treated here within explicitly time-dependent configuration-interaction schemes. Specifically, we present simulations of laser-pulse driven excitations of selected electronic states of LiCN in the presence of energy and phase relaxation. The evolution of the system is studied using open-system density matrix theory, which embeds naturally in the time-dependent configuration-interaction singles (doubles) formalism. Different models for dissipation based on the Lindblad semigroup formalism are presented. These models give rise to lifetimes for energy relaxation ranging from a few hundreds of femtoseconds to several nanoseconds. Pure dephasing is treated using a Kossakowski-like Gaussian model, proceeding on similar time scales. The pulse lengths employed range from very short (tens of femtoseconds) to very long (several nanoseconds). To make long-time propagations tractable, the quasiresonant approximation is used. The results show that despite the loss of efficiency, selective dipole switching can still be achieved in the presence of dissipation when using appropriately designed laser pulses.
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
Kadkhodaei, Sara; Hong, Qi-Jun; van de Walle, Axel
2017-02-01
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and structural materials. The thermodynamics of these phases have proven challenging to handle by atomistic computational thermodynamic techniques due to the occurrence of constant anharmonicity-driven hopping between local low-symmetry distortions, while maintaining a high-symmetry time-averaged structure. To compute the free energy in such phases, we propose to explore the system's potential-energy surface by discrete sampling of local minima by means of a lattice gas Monte Carlo approach and by continuous sampling by means of a lattice dynamics approach in the vicinity of each local minimum. Given the proximity of the local minima, it is necessary to carefully partition phase space by using a Voronoi tessellation to constrain the domain of integration of the partition function in order to avoid double counting artifacts and enable an accurate harmonic treatment near each local minima. We consider the bcc phase of titanium as a prototypical example to illustrate our approach.
A comparison of methods for melting point calculation using molecular dynamics simulations
Energy Technology Data Exchange (ETDEWEB)
Zhang, Y; Maginn, EJ
2012-04-14
Accurate and efficient prediction of melting points for complex molecules is still a challenging task for molecular simulation, although many methods have been developed. Four melting point computational methods, including one free energy-based method (the pseudo-supercritical path (PSCP) method) and three direct methods (two interface-based methods and the voids method) were applied to argon and a widely studied ionic liquid 1-n-butyl-3-methylimidazolium chloride ([BMIM][Cl]). The performance of each method was compared systematically. All the methods under study reproduce the argon experimental melting point with reasonable accuracy. For [BMIM][Cl], the melting point was computed to be 320 K using a revised PSCP procedure, which agrees with the experimental value 337-339 K very well. However, large errors were observed in the computed results using the direct methods, suggesting that these methods are inappropriate for large molecules with sluggish dynamics. The strengths and weaknesses of each method are discussed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3702587
Calculation and Experiment for Dynamic Response of Bridge in Deep Water Under Seismic Excitation
Institute of Scientific and Technical Information of China (English)
柳春光; 孙国帅
2014-01-01
The-fluid-structure-interaction-under-seismic-excitation-is-very-complicated,-and-thus-the-damage-identification-of-the-bridge-in-deep-water-is-the-key-technique-to-ensure-the-safe-service.-Based-on-nonlinear-Morison-equation-considering-the-added-mass-effect-and-the-fluid-structure-interaction-effect,-the-effect-of-hydrodynamic-pressure-on-the-structure-is-analyzed.-A-series-of-underwater-shaking-table-tests-are-conducted-in-the-air-and-in-water.-The-dynamic-characteristics-affected-by-hydrodynamic-pressure-are-discussed-and-the-distribution-of-hydrodynamic-pressure-is-also-analyzed.-In-addition,-the-damage-of-structure-is-distinguished-through-the-natural-frequency-and-the-difference-of-modal-curvature,-and-is-then-compared-with-the-test-results.-The-numerical-simulation-and-test-of-this-study-indicate-that-the-effect-of-hydrodynamic-pressure-on-the-structure-should-not-be-neglected.-It-is-also-found-that-the-presence-of-the-damage,-the-location-of-the-damage-and-the-degree-of-the-severity-can-be-judged-through-the-variation-of-structure-frequency-and-the-difference-of-modal-curvature.
Lee, Ming-Tsung; Vishnyakov, Aleksey; Neimark, Alexander V
2013-09-05
Micelle formation in surfactant solutions is a self-assembly process governed by complex interplay of solvent-mediated interactions between hydrophilic and hydrophobic groups, which are commonly called heads and tails. However, the head-tail repulsion is not the only factor affecting the micelle formation. For the first time, we present a systematic study of the effect of chain rigidity on critical micelle concentration and micelle size, which is performed with the dissipative particle dynamics simulation method. Rigidity of the coarse-grained surfactant molecule was controlled by the harmonic bonds set between the second-neighbor beads. Compared to flexible molecules with the nearest-neighbor bonds being the only type of bonded interactions, rigid molecules exhibited a lower critical micelle concentration and formed larger and better-defined micelles. By varying the strength of head-tail repulsion and the chain rigidity, we constructed two-dimensional diagrams presenting how the critical micelle concentration and aggregation number depend on these parameters. We found that the solutions of flexible and rigid molecules that exhibited approximately the same critical micelle concentration could differ substantially in the micelle size and shape depending on the chain rigidity. With the increase of surfactant concentration, primary micelles of more rigid molecules were found less keen to agglomeration and formation of nonspherical aggregates characteristic of flexible molecules.
Blanchard, E M; Mulieri, L A; Alpert, N R
1990-04-03
The heat generated by right ventricular papillary muscles of rabbits was measured after adenosine triphosphate (ATP) splitting by the contractile proteins was chemically inhibited. This tension-independent heat (TIH) (1 mJ/g wet weight) was used to calculate the total calcium (Ca) cycled in a muscle twitch by assuming that 87% of TIH was due to Ca2+ transport by the sarcoplasmic reticulum with a coupling ratio of 2 Ca2+/ATP split; the enthalpy of creatine phosphate hydrolysis buffering ATP was taken as -34 KJ/mol. The estimated Ca turnover per muscle twitch at 21 degrees C, 0.2 Hz pacing rate, and 2.5 mM Ca in the Krebs solution was approximately equal to 50 nmol/g wet weight. There was a tight positive correlation between TIH and mechanical activation during steady-state measurements but no correlation during the sharp increase in mechanical activation (treppe) when stimulation was resumed after a rest period. It is suggested that while total Ca cycling remains unchanged during the initial period of tension treppe, the free Ca2+ transient and mechanical activation increase sharply due to resaturation of high affinity Ca2+ buffers, other than troponin C, depleted of Ca2+ during the rest period.
Aguilella-Arzo, M; Aguilella, V M
2010-04-01
We have computed the pK(a)'s of the ionizable residues of a protein ion channel, the Staphylococcus aureus toxin alpha-hemolysin, by using two types of input structures, namely the crystal structure of the heptameric alpha-hemolysin and a set of over four hundred snapshots from a 4.38 ns Molecular Dynamics simulation of the protein inserted in a phospholipid planar bilayer. The comparison of the dynamic picture provided by the Molecular Simulation with the static one based on the X-ray crystal structure of the protein embedded in a lipid membrane allows analyzing the influence of the fluctuations in the protein structure on its ionization properties. We find that the use of the dynamic structure provides interesting information about the sensitivity of the computed pK(a) of a given residue to small changes in the local structure. The calculated pK(a) are consistent with previous indirect estimations obtained from single-channel conductance and selectivity measurements.
The research of the maximum wind speed in Tomsk and calculations of dynamic load on antenna systems
Belan, B.; Belan, S.; Romanovskiy, O.; Girshtein, A.; Yanovich, A.; Baidali, S.; Terehov, S.
2017-01-01
The work is concerned with calculations and analysis of the maximum wind speed in Tomsk city. The data for analysis were taken from the TOR-station located in the north-eastern part of the city. The TOR-station sensors to measure a speed and a direction of wind are installed on the 10-meter meteorological mast. Wind is measured by M-63, which uses the standard approach and the program with one-minute averaging for wind gusts recording as well. According to the measured results in the research performed, the estimation of the dynamic and wind load on different types of antenna systems was performed. The work shows the calculations of wind load on ten types of antenna systems, distinguished by their different constructions and antenna areas. For implementation of calculations, we used methods developed in the Central Research and Development Institute of Building Constructions named after V.A. Kucherenko. The research results could be used for design engineering of the static antenna systems and mobile tracking systems for the distant objects.
Evolutionary dynamics of metabolic adaptation
van Hoek, M.J.A.
2008-01-01
In this thesis we study how organisms adapt their metabolism to a changing environment. Metabolic adaptation occurs at different timescales. Organisms adapt their metabolism via metabolic regulation, which happens in the order of minutes to hours and via evolution, which takes many generations. Here
Evolutionary Dynamics Of Service Provisioning
Directory of Open Access Journals (Sweden)
Harry Katzan, Jr.
2012-03-01
Full Text Available Business evolves according to market conditions, based on availability and choice. The purpose of this paper is to develop a model that describes how service provisioning evolves through a metaphor of selection, survival of the fittest, replication, and mutation. Clients are free to choose a service provider within a provider category, and the model describes and delineates that behavior. Equations and examples are given.
Evolutionary Information Theory
Directory of Open Access Journals (Sweden)
Mark Burgin
2013-04-01
Full Text Available Evolutionary information theory is a constructive approach that studies information in the context of evolutionary processes, which are ubiquitous in nature and society. In this paper, we develop foundations of evolutionary information theory, building several measures of evolutionary information and obtaining their properties. These measures are based on mathematical models of evolutionary computations, machines and automata. To measure evolutionary information in an invariant form, we construct and study universal evolutionary machines and automata, which form the base for evolutionary information theory. The first class of measures introduced and studied in this paper is evolutionary information size of symbolic objects relative to classes of automata or machines. In particular, it is proved that there is an invariant and optimal evolutionary information size relative to different classes of evolutionary machines. As a rule, different classes of algorithms or automata determine different information size for the same object. The more powerful classes of algorithms or automata decrease the information size of an object in comparison with the information size of an object relative to weaker4 classes of algorithms or machines. The second class of measures for evolutionary information in symbolic objects is studied by introduction of the quantity of evolutionary information about symbolic objects relative to a class of automata or machines. To give an example of applications, we briefly describe a possibility of modeling physical evolution with evolutionary machines to demonstrate applicability of evolutionary information theory to all material processes. At the end of the paper, directions for future research are suggested.
Energy Technology Data Exchange (ETDEWEB)
Djouder, M., E-mail: djouder-madjid@ummto.dz; Kermoun, F.; Mitiche, M. D.; Lamrous, O. [Laboratoire de Physique et Chimie Quantique, Université Mouloud Mammeri Tizi-Ouzou, BP 17 RP, 15000 Tizi-Ouzou (Algeria)
2016-01-15
Dust particles observed in universe as well as in laboratory and technological plasma devices are still under investigation. At low temperature, these particles are strongly negatively charged and are able to form a 2D or 3D coulomb crystal. In this work, our aim was to check the ideal gas law validity for a 2D single-layer dust crystal recently reported in the literature. For this purpose, we have simulated, using the molecular dynamics method, its thermodynamic properties for different values of dust particles number and confinement parameters. The obtained results have allowed us to invalidate the ideal gas behaviour and to propose an effective equation of state which assumes a near zero dust temperature. Furthermore, the value of the calculated sound velocity was found to be in a good agreement with experimental data published elsewhere.
Barall, M.
2009-01-01
We present a new finite-element technique for calculating dynamic 3-D spontaneous rupture on an earthquake fault, which can reduce the required computational resources by a factor of six or more, without loss of accuracy. The grid-doubling technique employs small cells in a thin layer surrounding the fault. The remainder of the modelling volume is filled with larger cells, typically two or four times as large as the small cells. In the resulting non-conforming mesh, an interpolation method is used to join the thin layer of smaller cells to the volume of larger cells. Grid-doubling is effective because spontaneous rupture calculations typically require higher spatial resolution on and near the fault than elsewhere in the model volume. The technique can be applied to non-planar faults by morphing, or smoothly distorting, the entire mesh to produce the desired 3-D fault geometry. Using our FaultMod finite-element software, we have tested grid-doubling with both slip-weakening and rate-and-state friction laws, by running the SCEC/ USGS 3-D dynamic rupture benchmark problems. We have also applied it to a model of the Hayward fault, Northern California, which uses realistic fault geometry and rock properties. FaultMod implements fault slip using common nodes, which represent motion common to both sides of the fault, and differential nodes, which represent motion of one side of the fault relative to the other side. We describe how to modify the traction-at-split-nodes method to work with common and differential nodes, using an implicit time stepping algorithm. ?? Journal compilation ?? 2009 RAS.
Martins-Costa, Marilia T C; García-Prieto, Francisco F; Ruiz-López, Manuel F
2015-02-14
Understanding the influence of solute-solvent interactions on chemical reactivity has been a subject of intense research in the last few decades. Theoretical studies have focused on bulk solvation phenomena and a variety of models and methods have been developed that are now widely used by both theoreticians and experimentalists. Much less attention has been paid, however, to processes that occur at liquid interfaces despite the important role such interfaces play in chemistry and biology. In this study, we have carried out sequential molecular dynamics simulations and quantum mechanical calculations to analyse the influence of the air-water interface on the reactivity of formaldehyde, acetaldehyde and benzaldehyde, three simple aldehydes of atmospheric interest. The calculated free-energy profiles exhibit a minimum at the interface, where the average reactivity indices may display large solvation effects. The study emphasizes the role of solvation dynamics, which are responsible for large fluctuations of some molecular properties. We also show that the photolysis rate constant of benzaldehyde in the range 290-308 nm increases by one order of magnitude at the surface of a water droplet, from 2.7 × 10(-5) s(-1) in the gas phase to 2.8 × 10(-4) s(-1) at the air-water interface, and we discuss the potential impact of this result on the chemistry of the troposphere. Experimental data in this domain are still scarce and computer simulations like those presented in this work may provide some insights that can be useful to design new experiments.
Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L; Ruud, Kenneth; Repisky, Michal
2016-12-13
The Liouville-von Neumann equation based on the four-component matrix Dirac-Kohn-Sham Hamiltonian is transformed to a quasirelativistic exact two-component (X2C) form and then used to solve the time evolution of the electronic states only. By this means, a significant acceleration by a factor of 7 or more has been achieved. The transformation of the original four-component equation of motion is formulated entirely in matrix algebra, following closely the X2C decoupling procedure of Ilias and Saue [ J. Chem. Phys. 2007 , 126 , 064102 ] proposed earlier for a static (time-independent) case. In a dynamic (time-dependent) regime, however, an adiabatic approximation must in addition be introduced in order to preserve the block-diagonal form of the time-dependent Dirac-Fock operator during the time evolution. The resulting X2C Liouville-von Neumann electron dynamics (X2C-LvNED) is easy to implement as it does not require an explicit form of the picture-change transformed operators responsible for the (higher-order) relativistic corrections and/or interactions with external fields. To illustrate the accuracy and performance of the method, numerical results and computational timings for nonlinear optical properties are presented. All of the time domain X2C-LvNED results show excellent agreement with the reference four-component calculations as well as with the results obtained from frequency domain response theory.
Wu, D.; He, X. T.; Yu, W.; Fritzsche, S.
2017-02-01
A physical model based on a Monte Carlo approach is proposed to calculate the ionization dynamics of hot-solid-density plasmas within particle-in-cell (PIC) simulations, and where the impact (collision) ionization (CI), electron-ion recombination (RE), and ionization potential depression (IPD) by surrounding plasmas are taken into consideration self-consistently. When compared with other models, which are applied in the literature for plasmas near thermal equilibrium, the temporal relaxation of ionization dynamics can also be simulated by the proposed model. Besides, this model is general and can be applied for both single elements and alloys with quite different compositions. The proposed model is implemented into a PIC code, with (final) ionization equilibriums sustained by competitions between CI and its inverse process (i.e., RE). Comparisons between the full model and model without IPD or RE are performed. Our results indicate that for bulk aluminium at temperature of 1 to 1000 eV, (i) the averaged ionization degree increases by including IPD; while (ii) the averaged ionization degree is significantly over estimated when the RE is neglected. A direct comparison from the PIC code is made with the existing models for the dependence of averaged ionization degree on thermal equilibrium temperatures and shows good agreements with that generated from Saha-Boltzmann model and/or FLYCHK code.
Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations
Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei
2017-02-01
Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.
He, Yang; Chen, Changfeng; Yu, Haobo; Lu, Guiwu
2017-01-01
Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The Osbnd H bonds of more water molecules point toward the Pt surface to form Ptsbnd H covalent bonds with increasing temperature, which weaken the corresponding Osbnd H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm2, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.
Mozafari, E.; Shulumba, N.; Steneteg, P.; Alling, B.; Abrikosov, Igor A.
2016-08-01
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhance the efficiency of the simulations of elastic properties using the recently introduced method: symmetry imposed force constant temperature-dependent effective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as a model system. This is done due to its technological importance and its demonstrated strong coupling between magnetic and lattice degrees of freedom. We have studied the temperature-dependent single-crystal and polycrystalline elastic constants of paramagentic CrN up to 1200 K. The obtained results at T = 300 K agree well with the experimental values of polycrystalline elastic constants as well as the Poisson ratio at room temperature. We observe that the Young's modulus is strongly dependent on temperature, decreasing by ˜14 % from T = 300 K to 1200 K. In addition we have studied the elastic anisotropy of CrN as a function of temperature and we observe that CrN becomes substantially more isotropic as the temperature increases. We demonstrate that the use of Birch law may lead to substantial errors for calculations of temperature induced changes of elastic moduli. The proposed methodology can be used for accurate predictions of mechanical properties of magnetic materials at temperatures above their magnetic order-disorder phase transition.
Epa, V. C.; Thorson, W. R.
1990-09-01
This paper concludes a theoretical study of vibrational dynamics in the bifluoride ion FHF-, which exhibits strongly anharmonic and coupled motions. Two previous papers have described an extended model potential surface for the system, developed a scheme for analysis based on a zero-order adiabatic separation of the proton bending and stretching motions (ν2,ν3) from the slower F-F symmetric-stretch motion (ν1), and presented results of accurate calculations of the adiabatic protonic eigenstates. Here the ν1 motion has been treated, in adiabatic approximation and also including nonadiabatic couplings in close-coupled calculations with up to three protonic states (channels). States of the system involving more than one quantum of protonic excitation (e.g., 2ν2, 2ν3 σg states; 3ν2, ν2+2ν3 πu states; ν3+2ν2, 3ν3 σu states) exhibit strong mixing at avoided crossings of protonic levels, and these effects are discussed in detail. Dipole matrix elements and relative intensities for vibrational transitions have been computed with an electronic dipole moment function based on ab initio calculations for an extended range of geometries. Frequencies, relative IR intensities and other properties of interest are compared with high resolution spectroscopic data for the gas-phase free ion and with the IR absorption spectra of KHF2(s) and NaHF2(s). Errors in the ab initio potential surface yield fundamental frequencies ν2 and ν3 100-250 cm-1 higher than those observed in either the free ion or the crystalline solids, but these differences are consistent and an unambiguous assignment of essentially all transitions in the IR spectrum of KHF2 is made. Calculated relative intensities for stretching mode (ν3, σu symmetry) transitions agree well with those observed in both KHF2 [e.g., bands (ν3+nν1), (ν3+2ν2), (3ν3), etc.] and the free ion (ν3,ν3+ν1). Calculated intensities for bending mode (ν2, πu symmetry) transitions agree well with experiment for the ν2
双复杂网络间的演化博弈∗%Evolutionary gambling dynamics for two growing complex networks
Institute of Scientific and Technical Information of China (English)
向海涛; 梁世东
2015-01-01
The dynamic complex network is an important model of social structure and stability. Based on the single dynamic complex network, we propose a growing double-network evolutionary gambling model. When the two networks are separated, we find that the average of cooperation strategy has a jump as the payoff increases, which can be regarded as a phase transition. This result is a generalized result of static gambling network. When the two networks are connected, their averages of cooperation strategy are synchronized. When the intra-linkages are increased, the natural selection does not favor cooperation, while the fair selection does. When the inter-linkages are increased, the average of cooperation strategy decreases for both networks. As the ratio of inter-and intra-linkage is constant, the more the average degree, the less the cooperation. We find the existence of defection leader, and uncover its influence on the average of cooperation strategy and how it interacts with cooperation leader. These results provide some hints to understand the social structure, stability and evolution.%复杂网络的演化博弈是社会结构与稳定的重要模型。基于单网络演化博弈模型，提出了一种双复杂动态网络的演化博弈模型，考虑双复杂网络在两个不同收益矩阵的囚徒困境博弈下增长，当两个网络没有相互联系时，发现增长网络中的空间互利性所导致的平均合作水平的突变，推广了前人的结论。在两个网络有相互联系时，平均合作水平可以两者出现高度同步。在网络的收益系数达到一定时，才实现较高的合作水平。增加网络内连接数量时，自然选择不利于网络的合作，而公平选择却有利于网络的合作，说明了更新策略的影响。当增加网络间连接数量时，两个网络合作水平都下降。当保持网络间和网络内的连接比例不变时，网络的平均度越大，平均合作水平越小。本文发
Nagapetyan, Tigran
2011-01-01
In this work we widespread statistical physics (chemical kinetic stochastic) approach to the investigation of macrosystems, arise in economic, sociology and traffic flow theory. The main line is a definition of equilibrium of macrosystem as most probable macrostate of invariant measure of Markov dynamic (corresponds to the macrosystem). We demonstrate new dynamical interpretations for the well known static model of correspondence matrix calculation. Based on this model we propose a best response dynamics for the Beckmann's traffic flow distribution model. We prove that this "natural" dynamic under quite general conditions converges to the Nash-Wardrop's equilibrium. After that we consider two interesting demonstration examples.
The Citation Field of Evolutionary Economics
Dolfsma, Wilfred
2010-01-01
Evolutionary economics has developed into an academic field of its own, institutionalized around, amongst others, the Journal of Evolutionary Economics (JEE). This paper analyzes the way and extent to which evolutionary economics has become an interdisciplinary journal, as its aim was: a journal that is indispensable in the exchange of expert knowledge on topics and using approaches that relate naturally with it. Analyzing citation data for the relevant academic field for the Journal of Evolutionary Economics, we use insights from scientometrics and social network analysis to find that, indeed, the JEE is a central player in this interdisciplinary field aiming mostly at understanding technological and regional dynamics. It does not, however, link firmly with the natural sciences (including biology) nor to management sciences, entrepreneurship, and organization studies. Another journal that could be perceived to have evolutionary acumen, the Journal of Economic Issues, does relate to heterodox economics journa...
Abu-Amero, K.K.; Jaeger, H.H.M.; Plantinga, T.S.; Netea, M.G.; Hassan, H.Y.
2013-01-01
TLR2 and TLR4 genetic variation has been investigated among the Saudis with the aim of gaining further insight into the evolutionary history of the Arabian Peninsula. Two polymorphisms located in the TLR2 gene (Pro631His and Arg753Gln, rs5743704 and rs5743708, respectively), and two (Asp299Gly and T
Evolutionary robotics – A review
Indian Academy of Sciences (India)
Dilip Kumar Pratihar
2003-12-01
In evolutionary robotics, a suitable robot control system is developed automatically through evolution due to the interactions between the robot and its environment. It is a complicated task, as the robot and the environment constitute a highly dynamical system. Several methods have been tried by various investigators to solve this problem. This paper provides a survey on some of these important studies carried out in the recent past.
Institute of Scientific and Technical Information of China (English)
赵贤利; 罗帆
2015-01-01
为探究跑道侵入风险控制中机场、航空公司与行业政府的博弈策略,构建了基于支付函数矩阵的三方演化博弈模型,并运用系统动力学对演化博弈过程进行仿真分析. 设置了2种仿真环境:演化博弈模型中概率突变的情景以及动态监管策略下的博弈过程,通过了模型检验及灵敏度分析. 仿真结果表明:该博弈模型存在有效解,但不存在演化稳定均衡解;改进的行业政府动态监管策略条件下存在演化稳定均衡解. 得出结论:行业政府实行动态监管策略,令经济制裁额度为跑道侵入风险严重度的函数,促使机场和航空公司加大跑道侵入风险的控制力度.%In order to investigate game strategies between airports, airlines and industrial government for controlling runway incursion risks, a tripartite evolutionary game model is built based on payoff function matrix and the evolutionary game process simulated based on system dynamics.Two kinds of simulation en-vironments are set up, including probability mutation and dynamic regulation.The model has passed tests and sensitivity analysis.Simulation results show that the game model has effective solutions, but there is no evolutionary equilibrium.There is evolutionary equilibrium under the condition of dynamic regulation strategy.The conclusion is that economic sanction is imposed as the function of runway incursion risks se-verity.Industrial government implements dynamic regulation strategy which pushes airports and airlines to intensify the control of runway incursion risks.
Monge-Palacios, M; Yang, M; Espinosa-García, J
2012-04-14
A detailed dynamics study, using both quasi-classical trajectory (QCT) and reduced-dimensional quantum mechanical (QM) calculations, was carried out to understand the reactivity and mechanism of the Cl((2)P) + NH(3)→ HCl + NH(2) gas-phase reaction, which evolves through deep wells in the entry and exit channels. The calculations were performed on an analytical potential energy surface recently developed by our group, PES-2010 [M. Monge-Palacios, C. Rangel, J. C. Corchado and J. Espinosa-Garcia, Int. J. Quantum. Chem., 2011], together with a simplified model surface, mod-PES, in which the reactant well is removed to analyze its influence. The main finding was that the QCT and QM methods show a change of the reaction probability with collision energy, suggesting a change of the atomic-level mechanism of reaction with energy. This change disappeared when the mod-PES was used, showing that the behaviour at low energies is a direct consequence of the existence of the reactant well. Analysis of the trajectories showed that different mechanisms operate depending on the collision energy. Thus, while at high energies (E(coll) > 5 kcal mol(-1)) practically all trajectories are direct, at low energies (E(coll) cross section results reinforce this change of mechanism, showing also the influence of the reactant well on this reaction. Thus, the PES-2010 surface yields a forward-backward symmetry in the scattering, while when the reactant well is removed with the mod-PES the shape is more isotropic.
Jiang, Wei; Roux, Benoît
2010-07-01
Free Energy Perturbation with Replica Exchange Molecular Dynamics (FEP/REMD) offers a powerful strategy to improve the convergence of free energy computations. In particular, it has been shown previously that a FEP/REMD scheme allowing random moves within an extended replica ensemble of thermodynamic coupling parameters "lambda" can improve the statistical convergence in calculations of absolute binding free energy of ligands to proteins [J. Chem. Theory Comput. 2009, 5, 2583]. In the present study, FEP/REMD is extended and combined with an accelerated MD simulations method based on Hamiltonian replica-exchange MD (H-REMD) to overcome the additional problems arising from the existence of kinetically trapped conformations within the protein receptor. In the combined strategy, each system with a given thermodynamic coupling factor lambda in the extended ensemble is further coupled with a set of replicas evolving on a biased energy surface with boosting potentials used to accelerate the inter-conversion among different rotameric states of the side chains in the neighborhood of the binding site. Exchanges are allowed to occur alternatively along the axes corresponding to the thermodynamic coupling parameter lambda and the boosting potential, in an extended dual array of coupled lambda- and H-REMD simulations. The method is implemented on the basis of new extensions to the REPDSTR module of the biomolecular simulation program CHARMM. As an illustrative example, the absolute binding free energy of p-xylene to the nonpolar cavity of the L99A mutant of T4 lysozyme was calculated. The tests demonstrate that the dual lambda-REMD and H-REMD simulation scheme greatly accelerates the configurational sampling of the rotameric states of the side chains around the binding pocket, thereby improving the convergence of the FEP computations.
Commercon, Benoit; Dullemond, Cornelis P; Henning, Thomas
2012-01-01
The low-mass star formation evolutionary sequence is relatively well-defined both from observations and theoretical considerations. The first hydrostatic core is the first protostellar equilibrium object that is formed during the star formation process. Using state-of-the-art radiation-magneto-hydrodynamic 3D adaptive mesh refinement calculations, we aim to provide predictions for the dust continuum emission from first hydrostatic cores. We investigate the collapse and the fragmentation of magnetized one solar mass prestellar dense cores and the formation and evolution of first hydrostatic cores using the RAMSES code. We use three different magnetization levels for the initial conditions, which cover a large variety of early evolutionary morphology, e.g., the formation of a disk or a pseudo-disk, outflow launching, and fragmentation. We post-process the dynamical calculations using the 3D radiative transfer code RADMC-3D. We compute spectral energy distributions and usual evolutionary stage indicators such as...
Evolutionary genetics of insect innate immunity
Viljakainen, Lumi
2015-01-01
Patterns of evolution in immune defense genes help to understand the evolutionary dynamics between hosts and pathogens. Multiple insect genomes have been sequenced, with many of them having annotated immune genes, which paves the way for a comparative genomic analysis of insect immunity. In this review, I summarize the current state of comparative and evolutionary genomics of insect innate immune defense. The focus is on the conserved and divergent components of immunity with an emphasis on g...
The Evolutionary Robustness of Forgiveness and Cooperation
Bó, Pedro Dal
2012-01-01
We study the evolutionary robustness of strategies in infinitely repeated prisoners' dilemma games in which players make mistakes with a small probability and are patient. The evolutionary process we consider is given by the replicator dynamics. We show that there are strategies with a uniformly large basin of attraction independently of the size of the population. Moreover, we show that those strategies forgive defections and, assuming that they are symmetric, they cooperate.
Fuller, Jonathan C; Martinez, Michael; Wade, Rebecca C
2014-01-01
Many signaling events require the binding of cytoplasmic proteins to cell membranes by recognition of specific charged lipids, such as phosphoinositol-phosphates. As a model for a protein-membrane binding site, we consider one charged phosphoinositol phosphate (PtdIns(3)P) embedded in a phosphatidylcholine bilayer. As the protein-membrane binding is driven by electrostatic interactions, continuum solvent models require an accurate representation of the electrostatic potential of the phosphoinositol phosphate-containing membrane. We computed and analyzed the electrostatic potentials of snapshots taken at regular intervals from molecular dynamics simulations of the bilayer. We observe considerable variation in the electrostatic potential of the bilayer both along a single simulation and between simulations performed with the GAFF or CHARMM c36 force fields. However, we find that the choice of GAFF or CHARMM c36 parameters has little effect on the electrostatic potential of a given configuration of the bilayer with a PtdIns(3)P embedded in it. From our results, we propose a remedian averaging method for calculating the electrostatic potential of a membrane system that is suitable for simulations of protein-membrane binding with a continuum solvent model.
Cannon, Jonathan
2017-01-01
Mutual information is a commonly used measure of communication between neurons, but little theory exists describing the relationship between mutual information and the parameters of the underlying neuronal interaction. Such a theory could help us understand how specific physiological changes affect the capacity of neurons to synaptically communicate, and, in particular, they could help us characterize the mechanisms by which neuronal dynamics gate the flow of information in the brain. Here we study a pair of linear-nonlinear-Poisson neurons coupled by a weak synapse. We derive an analytical expression describing the mutual information between their spike trains in terms of synapse strength, neuronal activation function, the time course of postsynaptic currents, and the time course of the background input received by the two neurons. This expression allows mutual information calculations that would otherwise be computationally intractable. We use this expression to analytically explore the interaction of excitation, information transmission, and the convexity of the activation function. Then, using this expression to quantify mutual information in simulations, we illustrate the information-gating effects of neural oscillations and oscillatory coherence, which may either increase or decrease the mutual information across the synapse depending on parameters. Finally, we show analytically that our results can quantitatively describe the selection of one information pathway over another when multiple sending neurons project weakly to a single receiving neuron.
Energy Technology Data Exchange (ETDEWEB)
Sofronov, I.D.; Voronin, B.L.; Butnev, O.I. [VNIIEF (Russian Federation)] [and others
1997-12-31
The aim of the work performed is to develop a 3D parallel program for numerical calculation of gas dynamics problem with heat conductivity on distributed memory computational systems (CS), satisfying the condition of numerical result independence from the number of processors involved. Two basically different approaches to the structure of massive parallel computations have been developed. The first approach uses the 3D data matrix decomposition reconstructed at temporal cycle and is a development of parallelization algorithms for multiprocessor CS with shareable memory. The second approach is based on using a 3D data matrix decomposition not reconstructed during a temporal cycle. The program was developed on 8-processor CS MP-3 made in VNIIEF and was adapted to a massive parallel CS Meiko-2 in LLNL by joint efforts of VNIIEF and LLNL staffs. A large number of numerical experiments has been carried out with different number of processors up to 256 and the efficiency of parallelization has been evaluated in dependence on processor number and their parameters.
Evolutionary financial market models
Ponzi, A.; Aizawa, Y.
2000-12-01
We study computer simulations of two financial market models, the second a simplified model of the first. The first is a model of the self-organized formation and breakup of crowds of traders, motivated by the dynamics of competitive evolving systems which shows interesting self-organized critical (SOC)-type behaviour without any fine tuning of control parameters. This SOC-type avalanching and stasis appear as realistic volatility clustering in the price returns time series. The market becomes highly ordered at ‘crashes’ but gradually loses this order through randomization during the intervening stasis periods. The second model is a model of stocks interacting through a competitive evolutionary dynamic in a common stock exchange. This model shows a self-organized ‘market-confidence’. When this is high the market is stable but when it gets low the market may become highly volatile. Volatile bursts rapidly increase the market confidence again. This model shows a phase transition as temperature parameter is varied. The price returns time series in the transition region is very realistic power-law truncated Levy distribution with clustered volatility and volatility superdiffusion. This model also shows generally positive stock cross-correlations as is observed in real markets. This model may shed some light on why such phenomena are observed.
Partovi-Azar, Pouya
2015-01-01
We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of \\textit{ab-initio} molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra.
Energy Technology Data Exchange (ETDEWEB)
Sanson, Andrea, E-mail: andrea.sanson@unipd.it [Department of Physics and Astronomy, University of Padova, Padova (Italy); Giarola, Marco; Mariotto, Gino [Department of Computer Science, University of Verona, Verona (Italy); Hu, Lei; Chen, Jun; Xing, Xianran [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing (China)
2016-09-01
Very recently it has been found that CaZrF{sub 6} exhibits a very large and isotropic negative thermal expansion (NTE), even greater than the current most popular NTE materials. In this work, the vibrational dynamics of CaZrF{sub 6} has been investigated by temperature-dependent Raman spectroscopy combined with ab initio calculations. As expected on the basis of the group theory for CaZrF{sub 6}, three Raman-active modes were identified: the F{sub 2g} mode peaked at about 236 cm{sup −1}, the E{sub g} mode at around 550–555 cm{sup −1}, and the A{sub g} mode peaked at about 637 cm{sup −1}. The temperature dependence of their frequencies follows an unusual trend: the F{sub 2g} mode, due to bending vibrations of fluorine atoms in the linear Ca-F-Zr chain, is hardened with increasing temperature, while the A{sub g} mode, corresponding to Ca-F-Zr bond stretching vibrations, is softened. We explain this anomalous behavior by separating implicit and explicit anharmonicity for both F{sub 2g} and A{sub g} modes. In fact, cubic anharmonicity (three-phonon processes) is observed to dominate the higher-frequency A{sub g} phonon-mode, quartic anharmonicity (four-phonon processes) is found to dominate the lower-frequency F{sub 2g} phonon-mode. As a result, the large NTE of CaZrF{sub 6} cannot be accurately predicted through the quasi-harmonic approximation. - Highlights: • A Raman and ab initio study of the lattice dynamics of CaZrF{sub 6} was performed. • All the Raman-active modes expected on the basis of the group theory were identified. • The temperature-dependence of the CaZrF{sub 6} Raman frequencies follows an unusual trend. • Explicit anharmonicity dominates for both F{sub 2g} and A{sub g} Raman modes. • The NTE of CaZrF{sub 6} cannot be accurately predicted by the quasi-harmonic approximation.
Directory of Open Access Journals (Sweden)
Miller Andrew D
2003-06-01
Full Text Available Abstract Background Charging of transfer-RNA with cognate amino acid is accomplished by the aminoacyl-tRNA synthetases, and proceeds through an aminoacyl adenylate intermediate. The lysyl-tRNA synthetase has evolved an active site that specifically binds lysine and ATP. Previous molecular dynamics simulations of the heat-inducible Escherichia coli lysyl-tRNA synthetase, LysU, have revealed differences in the binding of ATP and aspects of asymmetry between the nominally equivalent active sites of this dimeric enzyme. The possibility that this asymmetry results in different binding affinities for the ligands is addressed here by a parallel computational and biochemical study. Results Biochemical experiments employing isothermal calorimetry, steady-state fluorescence and circular dichroism are used to determine the order and stoichiometries of the lysine and nucleotide binding events, and the associated thermodynamic parameters. An ordered mechanism of substrate addition is found, with lysine having to bind prior to the nucleotide in a magnesium dependent process. Two lysines are found to bind per dimer, and trigger a large conformational change. Subsequent nucleotide binding causes little structural rearrangement and crucially only occurs at a single catalytic site, in accord with the simulations. Molecular dynamics based free energy calculations of the ATP binding process are used to determine the binding affinities of each site. Significant differences in ATP binding affinities are observed, with only one active site capable of realizing the experimental binding free energy. Half-of-the-sites models in which the nucleotide is only present at one active site achieve their full binding potential irrespective of the subunit choice. This strongly suggests the involvement of an anti-cooperative mechanism. Pathways for relaying information between the two active sites are proposed. Conclusions The asymmetry uncovered here appears to be a common
Zhang, Gaigong; Hu, Wei; Yang, Chao; Pask, John E
2015-01-01
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracy required in practice. Since the adaptive local basis set has implicit dependence on a...
Fu, Weitao; Chen, Lingfeng; Wang, Zhe; Kang, Yanting; Wu, Chao; Xia, Qinqin; Liu, Zhiguo; Zhou, Jianmin; Liang, Guang; Cai, Yuepiao
2017-02-01
The activation and overexpression of fibroblast growth factor receptors (FGFRs) are highly correlated with a variety of cancers. Most small molecule inhibitors of FGFRs selectively target FGFR1-3, but not FGFR4. Hence, designing highly selective inhibitors towards FGFR4 remains a great challenge because FGFR4 and FGFR1 have a high sequence identity. Recently, two small molecule inhibitors of FGFRs, ponatinib and AZD4547, have attracted huge attention. Ponatinib, a type II inhibitor, has high affinity towards FGFR1/4 isoforms, but AZD4547, a type I inhibitor of FGFR1, displays much reduced inhibition toward FGFR4. In this study, conventional molecular dynamics (MD) simulations, molecular mechanics/generalized Born surface area (MM/GBSA) free energy calculations and umbrella sampling (US) simulations were carried out to reveal the principle of the binding preference of ponatinib and AZD4547 towards FGFR4/FGFR1. The results provided by MM/GBSA illustrate that ponatinib has similar binding affinities to FGFR4 and FGFR1, while AZD4547 has much stronger binding affinity to FGFR1 than to FGFR4. A comparison of the individual energy terms suggests that the selectivity of AZD4547 towards FGFR1 versus FGFR4 is primarily controlled by the variation of the van der Waals interactions. The US simulations reveal that the PMF profile of FGFR1/AZD4547 has more peaks and valleys compared with that of FGFR4/AZD4547, suggesting that the dissociation process of AZD4547 from FGFR1 are easily trapped into local minima. Moreover, it is observed that FGFR1/AZD4547 has much higher PMF depth than FGFR4/AZD4547, implying that it is more difficult for AZD4547 to escape from FGFR1 than from FGFR4. The physical principles provided by this study extend our understanding of the binding mechanisms and provide valuable guidance for the rational design of FGFR isoform selective inhibitors.
Feng, Xuan-Kai; Shi, Siqi; Shen, Jian-Yun; Shang, Shun-Li; Yao, Mei-Yi; Liu, Zi-Kui
2016-10-01
Since Zr-Fe-Sn is one of the key ternary systems for cladding and structural materials in nuclear industry, it is of significant importance to understand physicochemical properties related to Zr-Fe-Sn system. In order to design the new Zr alloys with advanced performance by CALPHAD method, the thermodynamic model for the lower order systems is required. In the present work, first-principles calculations are employed to obtain phonon, thermodynamic and elastic properties of Zr6FeSn2 with C22 structure and the end-members (C22-Zr6FeFe2, C22-Zr6SnSn2 and C22-Zr6SnFe2) in the model of (Zr)6(Fe, Sn)2(Fe, Sn)1. It is found that the imaginary phonon modes are absent for C22-Zr6FeSn2 and C22-Zr6SnSn2, indicating they are dynamically stable, while the other two end-members are unstable. Gibbs energies of C22-Zr6FeSn2 and C22-Zr6SnSn2 are obtained from the quasiharmonic phonon approach and can be added in the thermodynamic database: Nuclearbase. The C22-Zr6FeSn2's single-crystal elasticity tensor components along with polycrystalline bulk, shear and Young's moduli are computed with a least-squares approach based upon the stress tensor computed from first-principles method. The results indicate that distortion is more difficult in the directions normal the c-axis than along to it.
Energy Technology Data Exchange (ETDEWEB)
McMahan, A K
2005-03-30
This paper reports calculations for compressed Ce (4f{sup 1}), Pr (4f{sup 2}), and Nd (4f{sup 3}) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total energy among other properties are examined as functions of volume and atomic number for an assumed face-centered cubic (fcc) structure. These materials are seen to be strongly localized at ambient pressure and for compressions up through the experimentally observed fcc phases ({gamma} phase for Ce), in the sense of having fully formed Hund's rules moments and little 4f spectral weight at the Fermi level. Subsequent compression for all three lanthanides brings about significant deviation of the moments from their Hund's rules values, a growing Kondo resonance at the fermi level, an associated softening in the total energy, and quenching of the spin orbit since the Kondo resonance is of mixed spin-orbit character while the lower Hubbard band is predominantly j = 5/2. while the most dramatic changes for Ce occur within the two-phase region of the {gamma}-{alpha} volume collapse transition, as found in earlier work, those for Pr and Nd occur within the volume range of the experimentally observed distorted fcc (dfcc) phase, which is therefore seen here as transitional and not part of the localized trivalent lanthanide sequence. The experimentally observed collapse to the {alpha}-U structure in Pr occurs only on further compression, and no such collapse is found in Nd. These lanthanides start closer to the localized limit for increasing atomic number, and so the theoretical signatures noted above are also offset to smaller volume as well, which is possibly related to the measured systematics of the size of the volume collapse being 15%, 9%, and none for Ce, Pr, and Nd, respectively.
Li, Jue; Wei, Dong-Qing; Wang, Jing-Fang; Li, Yi-Xue
2011-12-27
Human cytochrome P450 2E1 (CYP2E1) participates in the metabolism of over 2% of all the oral drugs. A hallmark peculiar feature of this enzyme is that it exhibits a pronounced negative cooperativity in substrate binding. However the mechanism by which the negative cooperativity occurs is unclear. Here, we performed molecular dynamics simulations and free energy calculations on human CYP2E1 to examine the structural differences between the substrate-free and the enzymes with one and two aniline molecules bound. Our results indicate that although the effector substrate does not bind in the active site cavity, it still can directly interact with the active site residues of human CYP2E1. The interaction of the effector substrate with the active site leads to a reorientation of active site residues, which thereby weakens the interactions of the active substrate with this site. We also identify a conserved residue T303 that plays a crucial role in the negative cooperative binding on the short-range effects. This residue is a key factor in the positioning of substrates and in proton delivery to the active site. Additionally, a long-range effect of the effector substrate is identified in which F478 is proposed to play a key role. As located in the interface between the active and effector sites, this residue structurally links the active and effector sites and is found to play a significant role in affecting substrate access and ligand positioning within the active site. In the negative cooperative binding, this residue can decrease the interactions of the active substrate with the active site by π-π stacking which then lowers the hydroxylation activity for the active substrate. These findings are in agreement with previous experimental observations and thus provide detailed atomistic insight into the poorly understood mechanism of the negative cooperativity in human CYP2E1.
Directory of Open Access Journals (Sweden)
Ilenia Giangreco
Full Text Available Matrix metalloproteinases (MMP are well-known biological targets implicated in tumour progression, homeostatic regulation, innate immunity, impaired delivery of pro-apoptotic ligands, and the release and cleavage of cell-surface receptors. Hence, the development of potent and selective inhibitors targeting these enzymes continues to be eagerly sought. In this paper, a number of alloxan-based compounds, initially conceived to bias other therapeutically relevant enzymes, were rationally modified and successfully repurposed to inhibit MMP-2 (also named gelatinase A in the nanomolar range. Importantly, the alloxan core makes its debut as zinc binding group since it ensures a stable tetrahedral coordination of the catalytic zinc ion in concert with the three histidines of the HExxHxxGxxH metzincin signature motif, further stabilized by a hydrogen bond with the glutamate residue belonging to the same motif. The molecular decoration of the alloxan core with a biphenyl privileged structure allowed to sample the deep S(1' specificity pocket of MMP-2 and to relate the high affinity towards this enzyme with the chance of forming a hydrogen bond network with the backbone of Leu116 and Asn147 and the side chains of Tyr144, Thr145 and Arg149 at the bottom of the pocket. The effect of even slight structural changes in determining the interaction at the S(1' subsite of MMP-2 as well as the nature and strength of the binding is elucidated via molecular dynamics simulations and free energy calculations. Among the herein presented compounds, the highest affinity (pIC(50 = 7.06 is found for BAM, a compound exhibiting also selectivity (>20 towards MMP-2, as compared to MMP-9, the other member of the gelatinases.
Exponential Expansion in Evolutionary Economics
DEFF Research Database (Denmark)
Frederiksen, Peter; Jagtfelt, Tue
2013-01-01
concepts are described in detail. Taken together it provides the rudimentary aspects of an economic system within an analytical perspective. It is argued that the main dynamic processes of the evolutionary perspective can be reduced to these four concepts. The model and concepts are evaluated in the light...... of Thomas Kuhn’s notion of scientific paradigms and criteria for a good theory (1977, 1996). The paper thus aims to augment and assimilate the fragmented and scattered body of concepts presently residing within the field of evolutionary economics, by presenting an intuitive framework, applicable within...... to this problem is proposed in the form of a model of exponential expansion. The model outlines the overall structure and function of the economy as exponential expansion. The pictographic model describes four axiomatic concepts and their exponential nature. The interactive, directional, emerging and expanding...
Yoder, Anne D; Larsen, Peter A
2014-01-01
Olfaction plays a critical role in both survival of the individual and in the propagation of species. Studies from across the mammalian clade have found a remarkable correlation between organismal lifestyle and molecular evolutionary properties of receptor genes in both the main olfactory system (MOS) and the vomeronasal system (VNS). When a large proportion of intact (and putatively functional) copies is observed, the inference is made that a particular mode of chemoreception is critical for an organism's fit to its environment and is thus under strong positive selection. Conversely, when the receptors in question show a disproportionately large number of pseudogene copies, this contraction is interpreted as evidence of relaxed selection potentially leading to gene family extinction. Notably, it appears that a risk factor for gene family extinction is a high rate of nonsynonymous substitution. A survey of intact vs. pseudogene copies among primate vomeronasal receptor Class one genes (V1Rs) appears to substantiate this hypothesis. Molecular evolutionary complexities in the V1R gene family combine rapid rates of gene duplication, gene conversion, lineage-specific expansions, deletions, and/or pseudogenization. An intricate mix of phylogenetic footprints and current adaptive landscapes have left their mark on primate V1Rs suggesting that the primate clade offers an ideal model system for exploring the molecular evolutionary and functional properties of the VNS of mammals. Primate V1Rs tell a story of ancestral function and divergent selection as species have moved into ever diversifying adaptive regimes. The sensitivity to functional collapse in these genes, consequent to their precariously high rates of nonsynonymous substitution, confer a remarkable capacity to reveal the lifestyles of the genomes that they presently occupy as well as those of their ancestors.
Remembering the evolutionary Freud.
Young, Allan
2006-03-01
Throughout his career as a writer, Sigmund Freud maintained an interest in the evolutionary origins of the human mind and its neurotic and psychotic disorders. In common with many writers then and now, he believed that the evolutionary past is conserved in the mind and the brain. Today the "evolutionary Freud" is nearly forgotten. Even among Freudians, he is regarded to be a red herring, relevant only to the extent that he diverts attention from the enduring achievements of the authentic Freud. There are three ways to explain these attitudes. First, the evolutionary Freud's key work is the "Overview of the Transference Neurosis" (1915). But it was published at an inopportune moment, forty years after the author's death, during the so-called "Freud wars." Second, Freud eventually lost interest in the "Overview" and the prospect of a comprehensive evolutionary theory of psychopathology. The publication of The Ego and the Id (1923), introducing Freud's structural theory of the psyche, marked the point of no return. Finally, Freud's evolutionary theory is simply not credible. It is based on just-so stories and a thoroughly discredited evolutionary mechanism, Lamarckian use-inheritance. Explanations one and two are probably correct but also uninteresting. Explanation number three assumes that there is a fundamental difference between Freud's evolutionary narratives (not credible) and the evolutionary accounts of psychopathology that currently circulate in psychiatry and mainstream journals (credible). The assumption is mistaken but worth investigating.
Directory of Open Access Journals (Sweden)
H.Y. Wang
2012-03-01
Full Text Available The density-functional theory (DFT and density-functional perturbation theory (DFPT are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon spectra from 0 GPa to 15 GPa are compared with the available experimental data. Generally, our calculated values are overestimated with experimental data, but agree well with recent other theoretical values. The discrepancies with experimental data are due to the use of local density approximation (LDA and effect of temperature. In this work, in order to compare with experimental data, we calculated and discussed the pressure derivatives of elastic constants, the pressure dependence of dynamical effect charge, and mode Grüneisen parameter at Γ.
Emergence of evolutionary cycles in size-structured food webs.
Ritterskamp, Daniel; Bearup, Daniel; Blasius, Bernd
2016-11-01
The interplay of population dynamics and evolution within ecological communities has been of long-standing interest for ecologists and can give rise to evolutionary cycles, e.g. taxon cycles. Evolutionary cycling was intensely studied in small communities with asymmetric competition; the latter drives the evolutionary processes. Here we demonstrate that evolutionary cycling arises naturally in larger communities if trophic interactions are present, since these are intrinsically asymmetric. To investigate the evolutionary dynamics of a trophic community, we use an allometric food web model. We find that evolutionary cycles emerge naturally for a large parameter ranges. The origin of the evolutionary dynamics is an intrinsic asymmetry in the feeding kernel which creates an evolutionary ratchet, driving species towards larger bodysize. We reveal different kinds of cycles: single morph cycles, and coevolutionary and mixed cycling of complete food webs. The latter refers to the case where each trophic level can have different evolutionary dynamics. We discuss the generality of our findings and conclude that ongoing evolution in food webs may be more frequent than commonly believed.
How mutation affects evolutionary games on graphs.
Allen, Benjamin; Traulsen, Arne; Tarnita, Corina E; Nowak, Martin A
2012-04-21
Evolutionary dynamics are affected by population structure, mutation rates and update rules. Spatial or network structure facilitates the clustering of strategies, which represents a mechanism for the evolution of cooperation. Mutation dilutes this effect. Here we analyze how mutation influences evolutionary clustering on graphs. We introduce new mathematical methods to evolutionary game theory, specifically the analysis of coalescing random walks via generating functions. These techniques allow us to derive exact identity-by-descent (IBD) probabilities, which characterize spatial assortment on lattices and Cayley trees. From these IBD probabilities we obtain exact conditions for the evolution of cooperation and other game strategies, showing the dual effects of graph topology and mutation rate. High mutation rates diminish the clustering of cooperators, hindering their evolutionary success. Our model can represent either genetic evolution with mutation, or social imitation processes with random strategy exploration.
Directory of Open Access Journals (Sweden)
Inseon Ryoo
Full Text Available PURPOSE: To evaluate the usefulness of dynamic susceptibility contrast (DSC enhanced perfusion MR imaging in predicting major genetic alterations in glioblastomas. MATERIALS AND METHODS: Twenty-five patients (M:F = 13∶12, mean age: 52.1±15.2 years with pathologically proven glioblastoma who underwent DSC MR imaging before surgery were included. On DSC MR imaging, the normalized relative tumor blood volume (nTBV of the enhancing solid portion of each tumor was calculated by using dedicated software (Nordic TumorEX, NordicNeuroLab, Bergen, Norway that enabled semi-automatic segmentation for each tumor. Five major glioblastoma genetic alterations (epidermal growth factor receptor (EGFR, phosphatase and tensin homologue (PTEN, Ki-67, O6-methylguanine-DNA methyltransferase (MGMT and p53 were confirmed by immunohistochemistry and analyzed for correlation with the nTBV of each tumor. Statistical analysis was performed using the unpaired Student t test, ROC (receiver operating characteristic curve analysis and Pearson correlation analysis. RESULTS: The nTBVs of the MGMT methylation-negative group (mean 9.5±7.5 were significantly higher than those of the MGMT methylation-positive group (mean 5.4±1.8 (p = .046. In the analysis of EGFR expression-positive group, the nTBVs of the subgroup with loss of PTEN gene expression (mean: 10.3±8.1 were also significantly higher than those of the subgroup without loss of PTEN gene expression (mean: 5.6±2.3 (p = .046. Ki-67 labeling index indicated significant positive correlation with the nTBV of the tumor (p = .01. CONCLUSION: We found that glioblastomas with aggressive genetic alterations tended to have a high nTBV in the present study. Thus, we believe that DSC-enhanced perfusion MR imaging could be helpful in predicting genetic alterations that are crucial in predicting the prognosis of and selecting tailored treatment for glioblastoma patients.
Evolutionary humanoid robotics
Eaton, Malachy
2015-01-01
This book examines how two distinct strands of research on autonomous robots, evolutionary robotics and humanoid robot research, are converging. The book will be valuable for researchers and postgraduate students working in the areas of evolutionary robotics and bio-inspired computing.
EvoluCode: Evolutionary Barcodes as a Unifying Framework for Multilevel Evolutionary Data.
Linard, Benjamin; Nguyen, Ngoc Hoan; Prosdocimi, Francisco; Poch, Olivier; Thompson, Julie D
2012-01-01
Evolutionary systems biology aims to uncover the general trends and principles governing the evolution of biological networks. An essential part of this process is the reconstruction and analysis of the evolutionary histories of these complex, dynamic networks. Unfortunately, the methodologies for representing and exploiting such complex evolutionary histories in large scale studies are currently limited. Here, we propose a new formalism, called EvoluCode (Evolutionary barCode), which allows the integration of different evolutionary parameters (eg, sequence conservation, orthology, synteny …) in a unifying format and facilitates the multilevel analysis and visualization of complex evolutionary histories at the genome scale. The advantages of the approach are demonstrated by constructing barcodes representing the evolution of the complete human proteome. Two large-scale studies are then described: (i) the mapping and visualization of the barcodes on the human chromosomes and (ii) automatic clustering of the barcodes to highlight protein subsets sharing similar evolutionary histories and their functional analysis. The methodologies developed here open the way to the efficient application of other data mining and knowledge extraction techniques in evolutionary systems biology studies. A database containing all EvoluCode data is available at: http://lbgi.igbmc.fr/barcodes.
Institute of Scientific and Technical Information of China (English)
杨亚强; 刘淳安
2012-01-01
Dynamic multi-objective constrained optimization problem is a kind of NP-hard problem. The rank and the scalar constraint violation of the individual for evolution population under the dynamic environments are defined. Based on the two definitions, a new selection operator is presented. Based on an environment changing operator, a new dynamic constrained multi-objective optimization evolutionary algorithm, which is used to solve a class of constrained dynamic multi-objective optimization problems in which the environment variable is defined on the positive integer set, is given. The proposed algorithm has been tested on two constrained dynamic multi-objective optimization benchmark problems. The results obtained have been compared with the other algorithm. Simulations demonstrate the new algorithm can obtain good quality and uniformed distribution solution set in different environments for constrained dynamic multi-objective optimization problems.%动态多目标约束优化问题是一类NP-Hard问题,定义了动态环境下进化种群中个体的序值和个体的约束度,结合这两个定义给出了一种选择算子.在一种环境变化判断算子下给出了求解环境变量取值于正整数集Z+的一类带约束动态多目标优化问题的进化算法.通过几个典型的Benchmark函数对算法的性能进行了测试,其结果表明新算法能够较好地求出带约束动态多目标优化问题在不同环境下质量较好、分布较均匀的Pareto最优解集.
Steps Towards an Evolutionary Physics
Tiezzi, E
2006-01-01
If thermodynamics is to physics as logic is to philosophy, recent theoretical advancements lend new coherence to the marvel and dynamism of life on Earth. Enzo Tiezzi's "Steps Towards an Evolutionary Physics" is a primer and guide, to those who would to stand on the shoulders of giants to attain this view: Heisenberg, Planck, Bateson, Varela, and Prigogine as well as notable contemporary scientists. The adventure of such a free and enquiring spirit thrives not so much on answers as on new questions. The book offers a new gestalt on the uncertainty principle and concept of probability. A wide r
Micro Evolutionary Processes and Adaptation
Institute of Scientific and Technical Information of China (English)
SHADMANOV R K; RUBAN I N; VOROPAEVA N L; SHADMANOVA A R
2008-01-01
@@ It would be well to note that in the absence of clear data about the formation of adaptation systems,or mechanisms of their occurrence,all that is recognized is the realization of the micro evolutionary processes.There is no well-defined connection between information exchange and formation of adaptation systems.Obviously,it occurs because mechanisms and systems reacting to any external actions are not considered from the point of view of "coexistence" of dynamic and static processes and structures.
Energy Technology Data Exchange (ETDEWEB)
Ciftci, Yasemin Oe. [Gazi Univ., Ankara (Turkey). Dept. of Physics; Coban, Cansu [Balikesir Univ. (Turkey). Dept. of Physics
2016-05-01
The structural, mechanical, electronic, dynamic, and optical properties of the ZrPdSn compound crystallising into the MgAgAs structure are investigated by the ab initio calculations based on the density functional theory. The lattice constant, bulk modulus, and first derivative of bulk modulus were obtained by fitting the calculated total energy-atomic volume results to the Murnaghan equation of state. These results were compared to the previous data. The band structure and corresponding density of states (DOS) were also calculated and discussed. The elastic properties were calculated by using the stress-strain method, which shows that the MgAgAs phase of this compound is mechanically stable. The presented phonon dispersion curves and one-phonon DOS confirms that this compound is dynamically stable. In addition, the heat capacity, entropy, and free energy of ZrPdSn were calculated by using the phonon frequencies. Finally, the optical properties, such as dielectric function, reflectivity function, extinction coefficient, refractive index, and energy loss spectrum, were obtained under different pressures.
Harms, Alexander; Segers, Francisca H I D; Quebatte, Maxime; Mistl, Claudia; Manfredi, Pablo; Körner, Jonas; Chomel, Bruno B; Kosoy, Michael; Maruyama, Soichi; Engel, Philipp; Dehio, Christoph
2017-03-07
The α-proteobacterial genus Bartonella comprises a group of ubiquitous mammalian pathogens that are studied as a model for the evolution of bacterial pathogenesis. Vast abundance of two particular phylogenetic lineages of Bartonella had been linked to enhanced host adaptability enabled by lineage-specific acquisition of a VirB/D4 type IV secretion system (T4SS) and parallel evolution of complex effector repertoires. However, the limited availability of genome sequences from one of those lineages as well as other, remote branches of Bartonella has so far hampered comprehensive understanding of how the VirB/D4 T4SS and its effectors called Beps have shaped Bartonella evolution. Here, we report the discovery of a third repertoire of Beps associated with the VirB/D4 T4SS of B. ancashensis, a novel human pathogen that lacks any signs of host adaptability and is only distantly related to the two species-rich lineages encoding a VirB/D4 T4SS. Furthermore, sequencing of ten new Bartonella isolates from under-sampled lineages enabled combined in silico analyses and wet lab experiments that suggest several parallel layers of functional diversification during evolution of the three Bep repertoires from a single ancestral effector. Our analyses show that the Beps of B. ancashensis share many features with the two other repertoires, but may represent a more ancestral state that has not yet unleashed the adaptive potential of such an effector set. We anticipate that the effectors of B. ancashensis will enable future studies to dissect the evolutionary history of Bartonella effectors and help unraveling the evolutionary forces underlying bacterial host adaptation.
Harms, Alexander; Segers, Francisca H.I.D.; Quebatte, Maxime; Mistl, Claudia; Manfredi, Pablo; Körner, Jonas; Chomel, Bruno B.; Kosoy, Michael; Maruyama, Soichi; Engel, Philipp
2017-01-01
The α-proteobacterial genus Bartonella comprises a group of ubiquitous mammalian pathogens that are studied as a model for the evolution of bacterial pathogenesis. Vast abundance of two particular phylogenetic lineages of Bartonella had been linked to enhanced host adaptability enabled by lineage-specific acquisition of a VirB/D4 type IV secretion system (T4SS) and parallel evolution of complex effector repertoires. However, the limited availability of genome sequences from one of those lineages as well as other, remote branches of Bartonella has so far hampered comprehensive understanding of how the VirB/D4 T4SS and its effectors called Beps have shaped Bartonella evolution. Here, we report the discovery of a third repertoire of Beps associated with the VirB/D4 T4SS of B. ancashensis, a novel human pathogen that lacks any signs of host adaptability and is only distantly related to the two species-rich lineages encoding a VirB/D4 T4SS. Furthermore, sequencing of ten new Bartonella isolates from under-sampled lineages enabled combined in silico analyses and wet lab experiments that suggest several parallel layers of functional diversification during evolution of the three Bep repertoires from a single ancestral effector. Our analyses show that the Beps of B. ancashensis share many features with the two other repertoires, but may represent a more ancestral state that has not yet unleashed the adaptive potential of such an effector set. We anticipate that the effectors of B. ancashensis will enable future studies to dissect the evolutionary history of Bartonella effectors and help unraveling the evolutionary forces underlying bacterial host adaptation. PMID:28338931
Energy Technology Data Exchange (ETDEWEB)
Noll, Daniel [Goethe Univ., Frankfurt (Germany); Stancari, Giulio [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)
2015-11-17
An electron lens is planned for the Fermilab Integrable Optics Test Accelerator as a nonlinear element for integrable dynamics, as an electron cooler, and as an electron trap to study space-charge compensation in rings. We present the main design principles and constraints for nonlinear integrable optics. A magnetic configuration of the solenoids and of the toroidal section is laid out. Singleparticle tracking is used to optimize the electron path. Electron beam dynamics at high intensity is calculated with a particle-in-cell code to estimate current limits, profile distortions, and the effects on the circulating beam. In the conclusions, we summarize the main findings and list directions for further work.
Incorporating evolutionary processes into population viability models.
Pierson, Jennifer C; Beissinger, Steven R; Bragg, Jason G; Coates, David J; Oostermeijer, J Gerard B; Sunnucks, Paul; Schumaker, Nathan H; Trotter, Meredith V; Young, Andrew G
2015-06-01
We examined how ecological and evolutionary (eco-evo) processes in population dynamics could be better integrated into population viability analysis (PVA). Complementary advances in computation and population genomics can be combined into an eco-evo PVA to offer powerful new approaches to understand the influence of evolutionary processes on population persistence. We developed the mechanistic basis of an eco-evo PVA using individual-based models with individual-level genotype tracking and dynamic genotype-phenotype mapping to model emergent population-level effects, such as local adaptation and genetic rescue. We then outline how genomics can allow or improve parameter estimation for PVA models by providing genotypic information at large numbers of loci for neutral and functional genome regions. As climate change and other threatening processes increase in rate and scale, eco-evo PVAs will become essential research tools to evaluate the effects of adaptive potential, evolutionary rescue, and locally adapted traits on persistence.
Computational and evolutionary aspects of language
Nowak, Martin A.; Komarova, Natalia L.; Niyogi, Partha
2002-06-01
Language is our legacy. It is the main evolutionary contribution of humans, and perhaps the most interesting trait that has emerged in the past 500 million years. Understanding how darwinian evolution gives rise to human language requires the integration of formal language theory, learning theory and evolutionary dynamics. Formal language theory provides a mathematical description of language and grammar. Learning theory formalizes the task of language acquisition-it can be shown that no procedure can learn an unrestricted set of languages. Universal grammar specifies the restricted set of languages learnable by the human brain. Evolutionary dynamics can be formulated to describe the cultural evolution of language and the biological evolution of universal grammar.
Energy Technology Data Exchange (ETDEWEB)
Tang, Xiaoli [Physics Department, Auburn University, Auburn, Alabama (United States); Dong, Jianjun [Physics Department, Auburn University, Auburn, Alabama (United States)
2009-06-01
We report a recent first-principles calculation of harmonic and anharmonic lattice dynamics of MgO. The 2nd order harmonic and 3rd order anharmonic interatomic interaction terms are computed explicitly, and their pressure dependences are discussed. The phonon mode Grueneisen parameters derived based on our calculated 3rd order lattice anharmonicity are in good agreement with those estimated using the finite difference method. The implications for lattice thermal conductivity at high pressure are discussed based on a simple kinetic transport theory.
Institute of Scientific and Technical Information of China (English)
彭星光; 徐德民; 高晓光
2011-01-01
In order to solve dynamic multi-objective optimization problem(DMOPs), a dynamic multi-objective evolutionary algorithm based on Pareto set linkage and prediction(LP-DMOEA) is proposed and a Pareto set linking method based on hyperboxis designed. In this scheme, several time sequences which present the trend of Pareto solutions can be dynamically maintained. Based on the prediction of these time sequences, the initial population is generated. The LP-DMOEA is applied to the NSGA2 algorithm to solve three benchmark problems. Computational results show the effectiveness of the LPDMOEA to solve DMOPs.%针对动态多目标优化问题,提出一种基于Pareto解集关联与预测的动态多目标进化算法(LP-DMOEA),设计了基于超块的Pareto解集关联方法.该方法能够动态维护若十描述Pareto解变化规律的时间序列,通过对新环境下的Pareto解集进行预测来生成初始种群.将LP-DMOEA应用于非劣分类遗传算法(NSGA2),并对3类标准测试函数进行了实验,所得结果表明该方法能够有效求解动态优化问题.
Ecological and Evolutionary Effects of Dispersal on Freshwater Zooplankton
Allen, Michael R.
2009-01-01
A recent focus on contemporary evolution and the connections between communities has sought to more closely integrate ecology with evolutionary biology. Studies of coevolutionary dynamics, life history evolution, and rapid local adaptation demonstrate that ecological circumstances can dictate evolutionary trajectories. Thus, variation in species…
Pankoke, S.; Buck, B.; Woelfel, H. P.
1998-08-01
Long-term whole-body vibrations can cause degeneration of the lumbar spine. Therefore existing degeneration has to be assessed as well as industrial working places to prevent further damage. Hence, the mechanical stress in the lumbar spine—especially in the three lower vertebrae—has to be known. This stress can be expressed as internal forces. These internal forces cannot be evaluated experimentally, because force transducers cannot be implementated in the force lines because of ethical reasons. Thus it is necessary to calculate the internal forces with a dynamic mathematical model of sitting man.A two dimensional dynamic Finite Element model of sitting man is presented which allows calculation of these unknown internal forces. The model is based on an anatomic representation of the lower lumbar spine (L3-L5). This lumber spine model is incorporated into a dynamic model of the upper torso with neck, head and arms as well as a model of the body caudal to the lumbar spine with pelvis and legs. Additionally a simple dynamic representation of the viscera is used. All these parts are modelled as rigid bodies connected by linear stiffnesses. Energy dissipation is modelled by assigning modal damping ratio to the calculated undamped eigenvalues. Geometry and inertial properties of the model are determined according to human anatomy. Stiffnesses of the spine model are derived from static in-vitro experiments in references [1] and [2]. Remaining stiffness parameters and parameters for energy dissipation are determined by using parameter identification to fit measurements in reference [3]. The model, which is available in 3 different postures, allows one to adjust its parameters for body height and body mass to the values of the person for which internal forces have to be calculated.
Delayed evolutionary branching in small populations
Claessen, D.; Andersson, J.; Persson, L.; de Roos, A.M.
2007-01-01
Abstract: Question: How is the process of evolutionary branching influenced by demographic stochasticity? Mathematical methods: Adaptive dynamics of (i) a simple consumer-resource model and (ii) an analogous but individual-based model with finite population size. Key assumptions: Consumers have acce
Incorporating evolutionary processes into population viability models
Pierson, J.C.; Beissinger, S.R.; Bragg, J.G.; Coates, D.J.; Oostermeijer, J.G.B.; Sunnucks, P.; Schumaker, N.H.; Trotter, M.V.; Young, A.G.
2015-01-01
We examined how ecological and evolutionary (eco-evo) processes in population dynamics could be better integrated into population viability analysis (PVA). Complementary advances in computation and population genomics can be combined into an eco-evo PVA to offer powerful new approaches to understand
Institute of Scientific and Technical Information of China (English)
2008-01-01
The ab initio calculations of the electronic structural,dielectric and lattice-dy namical properties of zinc-blende BN,AlN and GaN were presented. The ground-state properties,i.e.,the lattice constant,the bulk modulus and band gap,were calculated using a plane-wave-pseudopotential method within the density-function theory. A linear-response approach to the density-function perturb theory was used to derive the Born effective charge,the high-frequency dielectric constants and interatomic force constants for these materials. The interatomic force contants(IFCs) are useful for interpolating the dynamical matrices through the whole Brillouin zone. Phonon frequencies along high-symmetry lines were also obtained by interpolating the dynamical matrices using the interatomic force constants. In this paper,we discussed the difference of dielectric and dynamical properties among zinc-blende BN,AlN and GaN,and meanwhile,also compared these properties with other experimental data available and theoretical values. Generally,the calculations were in good agreement with the other existing experimental data and theoretical values.
Bridging the gap between Schumpeterian competition and evolutionary game theory
DEFF Research Database (Denmark)
Andersen, Esben Sloth
This paper suggests that the analysis of Schumpeterian competition within the Nelson-Winter model should be complemented with evolutionary game theory. This model and its limitations for density-dependent Schumpeterian strategies are presented in terms of the equations of evolutionary dynamics...... strategies is proved. This is an example of Schumpeterian competition within evolutionary game theory........ Formulated as evolutionary games, the set of strategies can easily be extended from innovators and imitators to routinists, complementors, and mixers. All strategies are presented in relation to a modified version of the Hawk-Dove Game. In this setting, the possibility of coexistence of several Schumpeterian...
Ghassabi Kondalaji, Samaneh; Khakinejad, Mahdiar; Tafreshian, Amirmahdi; J. Valentine, Stephen
2017-02-01
Collision cross-section (CCS) measurements with a linear drift tube have been utilized to study the gas-phase conformers of a model peptide (acetyl-PAAAAKAAAAKAAAAKAAAAK). Extensive molecular dynamics (MD) simulations have been conducted to derive an advanced protocol for the generation of a comprehensive pool of in-silico structures; both higher energy and more thermodynamically stable structures are included to provide an unbiased sampling of conformational space. MD simulations at 300 K are applied to the in-silico structures to more accurately describe the gas-phase transport properties of the ion conformers including their dynamics. Different methods used previously for trajectory method (TM) CCS calculation employing the Mobcal software [1] are evaluated. A new method for accurate CCS calculation is proposed based on clustering and data mining techniques. CCS values are calculated for all in-silico structures, and those with matching CCS values are chosen as candidate structures. With this approach, more than 300 candidate structures with significant structural variation are produced; although no final gas-phase structure is proposed here, in a second installment of this work, gas-phase hydrogen deuterium exchange data will be utilized as a second criterion to select among these structures as well as to propose relative populations for these ion conformers. Here the need to increase conformer diversity and accurate CCS calculation is demonstrated and the advanced methods are discussed.
Evolutionary mechanisms for loneliness.
Cacioppo, John T; Cacioppo, Stephanie; Boomsma, Dorret I
2014-01-01
Robert Weiss (1973) conceptualised loneliness as perceived social isolation, which he described as a gnawing, chronic disease without redeeming features. On the scale of everyday life, it is understandable how something as personally aversive as loneliness could be regarded as a blight on human existence. However, evolutionary time and evolutionary forces operate at such a different scale of organisation than we experience in everyday life that personal experience is not sufficient to understand the role of loneliness in human existence. Research over the past decade suggests a very different view of loneliness than suggested by personal experience, one in which loneliness serves a variety of adaptive functions in specific habitats. We review evidence on the heritability of loneliness and outline an evolutionary theory of loneliness, with an emphasis on its potential adaptive value in an evolutionary timescale.
Part E: Evolutionary Computation
DEFF Research Database (Denmark)
2015-01-01
important group, both from the theoretical and applied points of view, are discussed in detail, followed by an account of parallel multiobjective evolutionary algorithms, and then a more general analysis of many multiobjective problems. Considerable attention has also been paid to a presentation of hybrid...... evolutionary algorithms, such as memetic algorithms, which have emerged as a very promising tool for solving many real-world problems in a multitude of areas of science and technology. Moreover, parallel evolutionary combinatorial optimization has been presented. Search operators, which are crucial in all...... kinds of evolutionary algorithms, have been prudently analyzed. This analysis was followed by a thorough analysis of various issues involved in stochastic local search algorithms. An interesting survey of various technological and industrial applications in mechanical engineering and design has been...