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Sample records for all-atom discrete molecular

  1. Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics

    CERN Document Server

    Wabik, Jacek; Gront, Dominik; Kouza, Maksim; Kolinski, Andrzej

    2013-01-01

    We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.

  2. Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Andrzej Koliński

    2013-05-01

    Full Text Available We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.

  3. Combining coarse-grained protein models with replica-exchange all-atom molecular dynamics.

    Science.gov (United States)

    Wabik, Jacek; Kmiecik, Sebastian; Gront, Dominik; Kouza, Maksim; Koliński, Andrzej

    2013-05-10

    We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.

  4. Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics

    CERN Document Server

    Erban, Radek

    2015-01-01

    Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parameterized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

  5. ALMOST: an all atom molecular simulation toolkit for protein structure determination.

    Science.gov (United States)

    Fu, Biao; Sahakyan, Aleksandr B; Camilloni, Carlo; Tartaglia, Gian Gaetano; Paci, Emanuele; Caflisch, Amedeo; Vendruscolo, Michele; Cavalli, Andrea

    2014-05-30

    Almost (all atom molecular simulation toolkit) is an open source computational package for structure determination and analysis of complex molecular systems including proteins, and nucleic acids. Almost has been designed with two primary goals: to provide tools for molecular structure determination using various types of experimental measurements as conformational restraints, and to provide methods for the analysis and assessment of structural and dynamical properties of complex molecular systems. The methods incorporated in Almost include the determination of structural and dynamical features of proteins using distance restraints derived from nuclear Overhauser effect measurements, orientational restraints obtained from residual dipolar couplings and the structural restraints from chemical shifts. Here, we present the first public release of Almost, highlight the key aspects of its computational design and discuss the main features currently implemented. Almost is available for the most common Unix-based operating systems, including Linux and Mac OS X. Almost is distributed free of charge under the GNU Public License, and is available both as a source code and as a binary executable from the project web site at http://www.open-almost.org. Interested users can follow and contribute to the further development of Almost on http://sourceforge.net/projects/almost.

  6. High-throughput all-atom molecular dynamics simulations using distributed computing.

    Science.gov (United States)

    Buch, I; Harvey, M J; Giorgino, T; Anderson, D P; De Fabritiis, G

    2010-03-22

    Although molecular dynamics simulation methods are useful in the modeling of macromolecular systems, they remain computationally expensive, with production work requiring costly high-performance computing (HPC) resources. We review recent innovations in accelerating molecular dynamics on graphics processing units (GPUs), and we describe GPUGRID, a volunteer computing project that uses the GPU resources of nondedicated desktop and workstation computers. In particular, we demonstrate the capability of simulating thousands of all-atom molecular trajectories generated at an average of 20 ns/day each (for systems of approximately 30 000-80 000 atoms). In conjunction with a potential of mean force (PMF) protocol for computing binding free energies, we demonstrate the use of GPUGRID in the computation of accurate binding affinities of the Src SH2 domain/pYEEI ligand complex by reconstructing the PMF over 373 umbrella sampling windows of 55 ns each (20.5 mus of total data). We obtain a standard free energy of binding of -8.7 +/- 0.4 kcal/mol within 0.7 kcal/mol from experimental results. This infrastructure will provide the basis for a robust system for high-throughput accurate binding affinity prediction.

  7. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses.

    Science.gov (United States)

    Hoang Man, Viet; Van-Oanh, Nguyen-Thi; Derreumaux, Philippe; Li, Mai Suan; Roland, Christopher; Sagui, Celeste; Nguyen, Phuong H

    2016-04-28

    Since the discovery of the plant pathogen tobacco mosaic virus as the first viral entity in the late 1800s, viruses traditionally have been mainly thought of as pathogens for disease-resistances. However, viruses have recently been exploited as nanoplatforms with applications in biomedicine and materials science. To this aim, a large majority of current methods and tools have been developed to improve the physical stability of viral particles, which may be critical to the extreme physical or chemical conditions that viruses may encounter during purification, fabrication processes, storage and use. However, considerably fewer studies are devoted to developing efficient methods to degrade or recycle such enhanced stability biomaterials. With this in mind, we carry out all-atom nonequilibrium molecular dynamics simulation, inspired by the recently developed mid-infrared free-electron laser pulse technology, to dissociate viruses. Adopting the poliovirus as a representative example, we find that the primary step in the dissociation process is due to the strong resonance between the amide I vibrational modes of the virus and the tuned laser frequencies. This process is determined by a balance between the formation and dissociation of the protein shell, reflecting the highly plasticity of the virus. Furthermore, our method should provide a feasible approach to simulate viruses, which is otherwise too expensive for conventional equilibrium all-atom simulations of such very large systems. Our work shows a proof of concept which may open a new, efficient way to cleave or to recycle virus-based materials, provide an extremely valuable tool for elucidating mechanical aspects of viruses, and may well play an important role in future fighting against virus-related diseases.

  8. All-atom and coarse-grained molecular dynamics simulations of a membrane protein stabilizing polymer.

    Science.gov (United States)

    Perlmutter, Jason D; Drasler, William J; Xie, Wangshen; Gao, Jiali; Popot, Jean-Luc; Sachs, Jonathan N

    2011-09-06

    Amphipathic polymers called amphipols (APols) have been developed as an alternative to detergents for stabilizing membrane proteins (MPs) in aqueous solutions. APols provide MPs with a particularly mild environment and, as a rule, keep them in a native functional state for longer periods than do detergents. Amphipol A8-35, a derivative of polyacrylate, is widely used and has been particularly well studied experimentally. In aqueous solutions, A8-35 molecules self-assemble into well-defined globular particles with a mass of ∼40 kDa and a R(g) of ∼2.4 nm. As a first step towards describing MP/A8-35 complexes by molecular dynamics (MD), we present three sets of simulations of the pure APol particle. First, we performed a series of all-atom MD (AAMD) simulations of the particle in solution, starting from an arbitrary initial configuration. Although AAMD simulations result in stable cohesive particles over a 45 ns simulation, the equilibration of the particle organization is limited. This motivated the use of coarse-grained MD (CGMD), allowing us to investigate processes on the microsecond time scale, including de novo particle assembly. We present a detailed description of the parametrization of the CGMD model from the AAMD simulations and a characterization of the resulting CGMD particles. Our third set of simulations utilizes reverse coarse-graining (rCG), through which we obtain all-atom coordinates from a CGMD simulation. This allows a higher-resolution characterization of a configuration determined by a long-timescale simulation. Excellent agreement is observed between MD models and experimental, small-angle neutron scattering data. The MD data provides new insight into the structure and dynamics of A8-35 particles, which is possibly relevant to the stabilizing effects of APols on MPs, as well as a starting point for modeling MP/A8-35 complexes.

  9. Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.

    Science.gov (United States)

    Raval, Alpan; Piana, Stefano; Eastwood, Michael P; Dror, Ron O; Shaw, David E

    2012-08-01

    Accurate computational prediction of protein structure represents a longstanding challenge in molecular biology and structure-based drug design. Although homology modeling techniques are widely used to produce low-resolution models, refining these models to high resolution has proven difficult. With long enough simulations and sufficiently accurate force fields, molecular dynamics (MD) simulations should in principle allow such refinement, but efforts to refine homology models using MD have for the most part yielded disappointing results. It has thus far been unclear whether MD-based refinement is limited primarily by accessible simulation timescales, force field accuracy, or both. Here, we examine MD as a technique for homology model refinement using all-atom simulations, each at least 100 μs long-more than 100 times longer than previous refinement simulations-and a physics-based force field that was recently shown to successfully fold a structurally diverse set of fast-folding proteins. In MD simulations of 24 proteins chosen from the refinement category of recent Critical Assessment of Structure Prediction (CASP) experiments, we find that in most cases, simulations initiated from homology models drift away from the native structure. Comparison with simulations initiated from the native structure suggests that force field accuracy is the primary factor limiting MD-based refinement. This problem can be mitigated to some extent by restricting sampling to the neighborhood of the initial model, leading to structural improvement that, while limited, is roughly comparable to the leading alternative methods.

  10. All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution

    Science.gov (United States)

    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.

  11. 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.

  12. All-atom molecular dynamics simulation of a photosystem I/detergent complex

    Energy Technology Data Exchange (ETDEWEB)

    Harris, Bradley J. [Univ. of Tennessee, Knoxville, TN (United States); Cheng, Xiaolin [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Frymier, Paul [Univ. of Tennessee, Knoxville, TN (United States)

    2014-09-18

    All-atom molecular dynamics (MD) simulation was used to investigate the solution structure and dynamics of the photosynthetic pigment protein complex photosystem I (PSI) from Thermosynechococcus elongatus embedded in a toroidal belt of n-dodecyl-β-d-maltoside (DDM) detergent. Evaluation of root-mean-square deviations (RMSDs) relative to the known crystal structure show that the protein complex surrounded by DDM molecules is stable during the 200 ns simulation time, and root-mean-square fluctuation (RMSF) analysis indicates that regions of high local mobility correspond to solvent-exposed regions such as turns in the transmembrane α-helices and flexible loops on the stromal and lumenal faces. Comparing the protein detergent complex to a pure detergent micelle, the detergent surrounding the PSI trimer is found to be less densely packed but with more ordered detergent tails, contrary to what is seen in most lipid bilayer models. We also investigated any functional implications for the observed conformational dynamics and protein detergent interactions, discovering interesting structural changes in the psaL subunits associated with maintaining the trimeric structure of the protein. Moreover, we find that the docking of soluble electron mediators such as cytochrome c6 and ferredoxin to PSI is not significantly impacted by the solubilization of PSI in detergent.

  13. Molecular jamming—The cystine slipknot mechanical clamp in all-atom simulations

    Science.gov (United States)

    Pepłowski, Łukasz; Sikora, Mateusz; Nowak, Wiesław; Cieplak, Marek

    2011-02-01

    A recent survey of 17 134 proteins has identified a new class of proteins which are expected to yield stretching induced force peaks in the range of 1 nN. Such high force peaks should be due to forcing of a slip-loop through a cystine ring, i.e., by generating a cystine slipknot. The survey has been performed in a simple coarse grained model. Here, we perform all-atom steered molecular dynamics simulations on 15 cystine knot proteins and determine their resistance to stretching. In agreement with previous studies within a coarse grained structure based model, the level of resistance is found to be substantially higher than in proteins in which the mechanical clamp operates through shear. The large stretching forces arise through formation of the cystine slipknot mechanical clamp and the resulting steric jamming. We elucidate the workings of such a clamp in an atomic detail. We also study the behavior of five top strength proteins with the shear-based mechanostability in which no jamming is involved. We show that in the atomic model, the jamming state is relieved by moving one amino acid at a time and there is a choice in the selection of the amino acid that advances the first. In contrast, the coarse grained model also allows for a simultaneous passage of two amino acids.

  14. All-Atom Molecular Dynamics Simulation of Protein Translocation through an α-Hemolysin Nanopore

    KAUST Repository

    Di Marino, Daniele

    2015-08-06

    © 2015 American Chemical Society. Nanopore sensing is attracting the attention of a large and varied scientific community. One of the main issues in nanopore sensing is how to associate the measured current signals to specific features of the molecule under investigation. This is particularly relevant when the translocating molecule is a protein and the pore is sufficiently narrow to necessarily involve unfolding of the translocating protein. Recent experimental results characterized the cotranslocational unfolding of Thioredoxin (Trx) passing through an α-hemolisin pore, providing evidence for the existence of a multistep process. In this study we report the results of all-atom molecular dynamics simulations of the same system. Our data indicate that Trx translocation involves two main barriers. The first one is an unfolding barrier associated with a translocation intermediate where the N-terminal region of Trx is stuck at the pore entrance in a conformation that strongly resembles the native one. After the abrupt unfolding of the N-terminal region, the Trx enters the α-hemolisin vestibule. During this stage, the constriction is occupied not only by the translocating residue but also by a hairpin-like structure forming a tangle in the constriction. The second barrier is associated with the disentangling of this region.

  15. All-atom molecular dynamics studies of the full-length {beta}-amyloid peptides

    Energy Technology Data Exchange (ETDEWEB)

    Luttmann, Edgar [Department of Chemistry, Faculty of Science, University of Paderborn, Warburgerstr. 100, 33098 Paderborn (Germany); Fels, Gregor [Department of Chemistry, Faculty of Science, University of Paderborn, Warburgerstr. 100, 33098 Paderborn (Germany)], E-mail: fels@uni-paderborn.de

    2006-03-31

    {beta}-Amyloid peptides are believed to play an essential role in Alzheimer's disease (AD), due to their sedimentation in the form of {beta}-amyloid aggregates in the brain of AD-patients, and the in vitro neurotoxicity of oligomeric aggregates. The monomeric peptides come in different lengths of 39-43 residues, of which the 42 alloform seems to be most strongly associated with AD-symptoms. Structural information on these peptides to date comes from NMR studies in acidic solutions, organic solvents, or on shorter fragments of the peptide. In addition X-ray and solid-state NMR investigations of amyloid fibrils yield insight into the structure of the final aggregate and therefore define the endpoint of any conformational change of an A{beta}-monomer along the aggregation process. The conformational changes necessary to connect the experimentally known conformations are not yet understood and this process is an active field of research. In this paper, we report results from all-atom molecular dynamics simulations based on experimental data from four different peptides of 40 amino acids and two peptides consisting of 42 amino acids. The simulations allow for the analysis of intramolecular interactions and the role of structural features. In particular, they show the appearance of {beta}-turn in the region between amino acid 21 and 33, forming a hook-like shape as it is known to exist in the fibrillar A{beta}-structures. This folding does not depend on the formation of a salt bridge between Asp-23 and Lys-28 but requires the A{beta}(1-42) as such structure was not observed in the shorter system A{beta}(1-40)

  16. Molecular dynamics simulation of protein adsorption at fluid interfaces: a comparison of all-atom and coarse-grained models.

    Science.gov (United States)

    Euston, Stephen R

    2010-10-11

    The adsorption of LTP at the decane-water interface was modeled using all-atom and coarse-grained (CG) molecular dynamics simulations. The CG model (300 ns simulation, 1200 ns scaled time) generates equilibrium adsorbed conformations in about 12 h, whereas the equivalent 1200 ns simulation would take about 300 days for the all-atom model. In both models the LTP molecule adsorbs with α-helical regions parallel to the interface with an average tilt angle normal to the interface of 73° for the all-atom model and 62° for the CG model. In the all-atom model, the secondary structure of the LTP is conserved upon adsorption. A considerable proportion of the N-terminal loop of LTP can be found in the decane phase for the all-atom model, whereas in the CG model the protein only penetrates as far as the mixed water-decane interfacial region. This difference may arise due to the different schemes used to parametrize force field parameters in the two models.

  17. Characterization of Nucleic Acid Compaction with Histone-Mimic Nanoparticles through All-Atom Molecular Dynamics.

    Science.gov (United States)

    Nash, Jessica A; Singh, Abhishek; Li, Nan K; Yingling, Yaroslava G

    2015-12-22

    The development of nucleic acid (NA) based nanotechnology applications rely on the efficient packaging of DNA and RNA. However, the atomic details of NA-nanoparticle binding remains to be comprehensively characterized. Here, we examined how nanoparticle and solvent properties affect NA compaction. Our large-scale, all-atom simulations of ligand-functionalized gold nanoparticle (NP) binding to double stranded NAs as a function of NP charge and solution salt concentration reveal different responses of RNA and DNA to cationic NPs. We demonstrate that the ability of a nanoparticle to bend DNA is directly correlated with the NPs charge and ligand corona shape, where more than 50% charge neutralization and spherical shape of the NP ligand corona ensured the DNA compaction. However, NP with 100% charge neutralization is needed to bend DNA almost as efficiently as the histone octamer. For RNA in 0.1 M NaCl, even the most highly charged nanoparticles are not capable of causing bending due to charged ligand end groups binding internally to the major groove of RNA. We show that RNA compaction can only be achieved through a combination of highly charged nanoparticles with low salt concentration. Upon interactions with highly charged NPs, DNA bends through periodic variation in groove widths and depths, whereas RNA bends through expansion of the major groove.

  18. All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution

    Institute of Scientific and Technical Information of China (English)

    Rong Zhang; Wen-juan Wu; Jing-man Huang; Xin Meng

    2011-01-01

    All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investigate the interactions in N-glycylglycine aqueous solution.Different types of atoms exhibit different capability in forming hydrogen bonds by the radial distribution function analysis.Some typical dominant aggregates are found in different types of hydrogen bonds by the statistical hydrogen-bonding network.Moreover,temperature-dependent NMR are used to compare with the results of the MD simulations.The chemical shifts of the three hydrogen atoms all decrease with the temperature increasing which reveals that the hydrogen bonds are dominant in the glycylglycine aqueous solution.And the NMR results show agreement with the MD simulations.All-atom MD simulations and NMR spectra are successful in revealing the structures and interactions in the N-glycylglycine-water mixtures.

  19. Conformations of Carnosine in Aqueous Solutions by All-Atom Molecular Dynamics Simulations and 2D-NOSEY Spectrum

    Institute of Scientific and Technical Information of China (English)

    Rong Zhang; Dan Wang; Wen-juan Wu

    2013-01-01

    All-atom molecular simulations and two-dimensional nuclear overhauser effect spectrum have been used to study the conformations of carnosine in aqueous solution.Intramolecular distances,root-mean-square deviation,radius of gyration,and solvent-accessible surface are used to characterize the properties of the carnosine.Carnosine can shift between extended and folded states,but exists mostly in extended state in water.Its preference for extension in pure water has been proven by the 2D nuclear magnetic resonance (NMR) experiment.The NMR experimental results are consistent with the molecular dynamics simulations.

  20. All-atom molecular dynamics insights on preQ1 riboswitch aptamer

    Science.gov (United States)

    Gong, Zhou; Zhao, Yunjie; Chen, Changjun; Xiao, Yi

    2012-02-01

    Recently, a series of experiments have focused on two types of preQ1 riboswitch with known smallest aptamer. One of them is from Bacillus subtilis, which have been discussed before. The other one comes from T. tengcongensis, and Jenkins et al recently release its crystal structure in both ligand-bound and free state. These two types of riboswitch aptamer have similar structures but totally different functions. Consequently, contrast studies of these two preQ1 riboswitches will help us to understand the regulation function of riboswitch better. Here, we study the dynamical properties of two types of preQ1 riboswitches using molecular dynamics simulation. We find that the unfolding pathway of the two preQ1 aptamer domains in bound state are both hierarchical and have an intermediate state. We believe that such conformation would be a good candidate structure for ligand binding. On the other hand, in the absent of ligand, the preQ1 riboswitch from Bacillus subtilis can only form the stable state with P1-L3 triplex, while the preQ1 riboswitch from T. tengcongensis can form the conformation with pseudoknot shape. We suggest that such intermediate structures may perform regulation functions in the absent of ligand.

  1. Cholesterol Flip-Flop Dynamics in a Phospholipid Bilayer: A 10 Microsecond All-Atom Molecular Dynamics Simulation

    Science.gov (United States)

    Choubey, Amit; Nomura, Ken-Ichi; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya

    2012-02-01

    Cholesterol (CHOL) molecules play a key role in modulating the rigidity of cell membranes, and controlling intracellular transport and signal transduction. Using all-atom molecular dynamics and the parallel replica approach, we study the effect of CHOL molecules on mechanical stresses across a dipalmitoylphosphatidycholine (DPPC)-CHOL bilayer, and the mechanism by which CHOL molecules migrate from one bilayer leaflet to the other (flip-flop events). On average, we observe a CHOL flip-flop event in half-a-microsecond. Once a CHOL flip-flop event is triggered, the inter-leaflet migration occurs in about 62 nanoseconds. The energy barrier associated with flip-flop events is found to be 73 kJ/mol. Results for membrane rigidity as a function of CHOL concentration will also be presented.

  2. Insights into the Tunnel Mechanism of Cholesteryl Ester Transfer Protein through All-atom Molecular Dynamics Simulations.

    Science.gov (United States)

    Lei, Dongsheng; Rames, Matthew; Zhang, Xing; Zhang, Lei; Zhang, Shengli; Ren, Gang

    2016-07-01

    Cholesteryl ester transfer protein (CETP) mediates cholesteryl ester (CE) transfer from the atheroprotective high density lipoprotein (HDL) cholesterol to the atherogenic low density lipoprotein cholesterol. In the past decade, this property has driven the development of CETP inhibitors, which have been evaluated in large scale clinical trials for treating cardiovascular diseases. Despite the pharmacological interest, little is known about the fundamental mechanism of CETP in CE transfer. Recent electron microscopy (EM) experiments have suggested a tunnel mechanism, and molecular dynamics simulations have shown that the flexible N-terminal distal end of CETP penetrates into the HDL surface and takes up a CE molecule through an open pore. However, it is not known whether a CE molecule can completely transfer through an entire CETP molecule. Here, we used all-atom molecular dynamics simulations to evaluate this possibility. The results showed that a hydrophobic tunnel inside CETP is sufficient to allow a CE molecule to completely transfer through the entire CETP within a predicted transfer time and at a rate comparable with those obtained through physiological measurements. Analyses of the detailed interactions revealed several residues that might be critical for CETP function, which may provide important clues for the effective development of CETP inhibitors and treatment of cardiovascular diseases.

  3. Nonequilibrium all-atom molecular dynamics simulation of the bubble cavitation and application to dissociate amyloid fibrils.

    Science.gov (United States)

    Hoang Viet, Man; Derreumaux, Philippe; Nguyen, Phuong H

    2016-11-07

    The cavitation of gas bubbles in liquids has been applied to different disciplines in life and natural sciences, and in technologies. To obtain an appropriate theoretical description of effects induced by the bubble cavitation, we develop an all-atom nonequilibrium molecular-dynamics simulation method to simulate bubbles undergoing harmonic oscillation in size. This allows us to understand the mechanism of the bubble cavitation-induced liquid shear stress on surrounding objects. The method is then employed to simulate an Aβ fibril model in the presence of bubbles, and the results show that the bubble expansion and contraction exert water pressure on the fibril. This yields to the deceleration and acceleration of the fibril kinetic energy, facilitating the conformational transition between local free energy minima, and leading to the dissociation of the fibril. Our work, which is a proof-of-concept, may open a new, efficient way to dissociate amyloid fibrils using the bubble cavitation technique, and new venues to investigate the complex phenomena associated with amyloidogenesis.

  4. All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.

    Science.gov (United States)

    Huang, Yandong; Chen, Wei; Wallace, Jason A; Shen, Jana

    2016-11-08

    Development of a pH stat to properly control solution pH in biomolecular simulations has been a long-standing goal in the community. Toward this goal recent years have witnessed the emergence of the so-called constant pH molecular dynamics methods. However, the accuracy and generality of these methods have been hampered by the use of implicit-solvent models or truncation-based electrostatic schemes. Here we report the implementation of the particle mesh Ewald (PME) scheme into the all-atom continuous constant pH molecular dynamics (CpHMD) method, enabling CpHMD to be performed with a standard MD engine at a fractional added computational cost. We demonstrate the performance using pH replica-exchange CpHMD simulations with titratable water for a stringent test set of proteins, HP36, BBL, HEWL, and SNase. With the sampling time of 10 ns per replica, most pKa's are converged, yielding the average absolute and root-mean-square deviations of 0.61 and 0.77, respectively, from experiment. Linear regression of the calculated vs experimental pKa shifts gives a correlation coefficient of 0.79, a slope of 1, and an intercept near 0. Analysis reveals inadequate sampling of structure relaxation accompanying a protonation-state switch as a major source of the remaining errors, which are reduced as simulation prolongs. These data suggest PME-based CpHMD can be used as a general tool for pH-controlled simulations of macromolecular systems in various environments, enabling atomic insights into pH-dependent phenomena involving not only soluble proteins but also transmembrane proteins, nucleic acids, surfactants, and polysaccharides.

  5. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Markutsya, Sergiy [Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Lamm, Monica H., E-mail: mhlamm@iastate.edu [Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Department of Chemical and Biological Engineering, Iowa State University, Ames, Iowa 50011 (United States)

    2014-11-07

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

  6. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    Science.gov (United States)

    Markutsya, Sergiy; Lamm, Monica H.

    2014-11-01

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

  7. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    Science.gov (United States)

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

  8. All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactions of N,N-dimethylacetamide-Water System

    Institute of Scientific and Technical Information of China (English)

    Rong Zhang; Zai-you Tan; San-lai Luo

    2008-01-01

    N,N-dimethylacetamide (DMA) has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA- water system. The radial distribution functions (RDFs) and the hydrogen-bonding network were used in MD simulations. There are strong hydrogen bonds and weak C-H…O contacts in the mixtures, as shown by the analysis of the RDFs. The insight structures in the DMA-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Chemical shifts of the hydrogen atom of water molecule with concentration and temperatures are adopted to study the interactions in the mixtures. The results of NMR spectra show good agreement with the statistical results of hydrogen bonds in MD simulations.

  9. All-atom Molecular-level Computational Simulations of Planar Longitudinal Shockwave Interactions with Polyurea, Soda-lime Glass and Polyurea/Glass Interfaces

    Science.gov (United States)

    2014-01-01

    All-atom molecular-level computational simulations of planar longitudinal shockwave interactions with polyurea, soda- lime glass and polyurea/glass...of this paper is to study the mechanical response of polyurea, soda- lime glass (glass, for short), polyurea/glass/polyurea and glass/polyurea/glass...methods, the interaction of shockwaves with material boundaries. Keywords Polyurea, Material interface, Shockwaves, Soda- lime glass Paper type Research

  10. Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

    Science.gov (United States)

    Wallace, Jason A; Shen, Jana K

    2012-11-14

    Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

  11. Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation.

    Science.gov (United States)

    Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

    2012-12-07

    We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

  12. Mechanism of PhosphoThreonine/Serine Recognition and Specificity for Modular Domains from All-atom Molecular Dynamics.

    Science.gov (United States)

    Huang, Yu-Ming M; Chang, Chia-En A

    2011-05-25

    Phosphopeptide-binding domains mediate many vital cellular processes such as signal transduction and protein recognition. We studied three well-known domains important for signal transduction: BRCT repeats, WW domain and forkhead-associated (FHA) domain. The first two recognize both phosphothreonine (pThr) and phosphoserine (pSer) residues, but FHA has high specificity for pThr residues. Here we used molecular dynamics (MD) simulations to reveal how FHA exclusively chooses pThr and how BRCT and WW recognize both pThr/pSer. The work also investigated the energies and thermodynamic information of intermolecular interactions. Simulations carried out included wide-type and mutated systems. Through analysis of MD simulations, we found that the conserved His residue defines dual loops feature of the FHA domain, which creates a small cavity reserved for only the methyl group of pThr. These well-organized loop interactions directly response to the pThr binding selectivity, while single loop (the 2nd phosphobinding site of FHA) or in combination with α-helix (BRCT repeats) or β-sheet (WW domain) fail to differentiate pThr/pSer. Understanding the domain pre-organizations constructed by conserved residues and the driving force of domain-phosphopeptide recognition provides structural insight into pThr specific binding, which also helps in engineering proteins and designing peptide inhibitors.

  13. Mechanism of PhosphoThreonine/Serine Recognition and Specificity for Modular Domains from All-atom Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Huang Yu-ming M

    2011-05-01

    Full Text Available Abstract Background Phosphopeptide-binding domains mediate many vital cellular processes such as signal transduction and protein recognition. We studied three well-known domains important for signal transduction: BRCT repeats, WW domain and forkhead-associated (FHA domain. The first two recognize both phosphothreonine (pThr and phosphoserine (pSer residues, but FHA has high specificity for pThr residues. Here we used molecular dynamics (MD simulations to reveal how FHA exclusively chooses pThr and how BRCT and WW recognize both pThr/pSer. The work also investigated the energies and thermodynamic information of intermolecular interactions. Results Simulations carried out included wide-type and mutated systems. Through analysis of MD simulations, we found that the conserved His residue defines dual loops feature of the FHA domain, which creates a small cavity reserved for only the methyl group of pThr. These well-organized loop interactions directly response to the pThr binding selectivity, while single loop (the 2nd phosphobinding site of FHA or in combination with α-helix (BRCT repeats or β-sheet (WW domain fail to differentiate pThr/pSer. Conclusions Understanding the domain pre-organizations constructed by conserved residues and the driving force of domain-phosphopeptide recognition provides structural insight into pThr specific binding, which also helps in engineering proteins and designing peptide inhibitors.

  14. Studies of base pair sequence effects on DNA solvation based on all-atom molecular dynamics simulations

    Indian Academy of Sciences (India)

    Surjit B Dixit; Mihaly Mezei; David L Beveridge

    2012-07-01

    Detailed analyses of the sequence-dependent solvation and ion atmosphere of DNA are presented based on molecular dynamics (MD) simulations on all the 136 unique tetranucleotide steps obtained by the ABC consortium using the AMBER suite of programs. Significant sequence effects on solvation and ion localization were observed in these simulations. The results were compared to essentially all known experimental data on the subject. Proximity analysis was employed to highlight the sequence dependent differences in solvation and ion localization properties in the grooves of DNA. Comparison of the MD-calculated DNA structure with canonical A- and B-forms supports the idea that the G/C-rich sequences are closer to canonical A- than B-form structures, while the reverse is true for the poly A sequences, with the exception of the alternating ATAT sequence. Analysis of hydration density maps reveals that the flexibility of solute molecule has a significant effect on the nature of observed hydration. Energetic analysis of solute–solvent interactions based on proximity analysis of solvent reveals that the GC or CG base pairs interactmore strongly with watermolecules in the minor groove of DNA that the AT or TA base pairs, while the interactions of the AT or TA pairs in the major groove are stronger than those of the GC or CG pairs. Computation of solvent-accessible surface area of the nucleotide units in the simulated trajectories reveals that the similarity with results derived from analysis of a database of crystallographic structures is excellent. The MD trajectories tend to follow Manning’s counterion condensation theory, presenting a region of condensed counterions within a radius of about 17 Å from the DNA surface independent of sequence. The GC and CG pairs tend to associate with cations in the major groove of the DNA structure to a greater extent than the AT and TA pairs. Cation association is more frequent in the minor groove of AT than the GC pairs. In general

  15. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Wenjun, E-mail: wjzheng@buffalo.edu; Glenn, Paul [Department of Physics, University at Buffalo, Buffalo, New York 14260 (United States)

    2015-01-21

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  16. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in [Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, West Bengal 700098 (India)

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  17. Differential dynamics of the serotonin1A receptor in membrane bilayers of varying cholesterol content revealed by all atom molecular dynamics simulation.

    Science.gov (United States)

    Patra, Swarna M; Chakraborty, Sudip; Shahane, Ganesh; Prasanna, Xavier; Sengupta, Durba; Maiti, Prabal K; Chattopadhyay, Amitabha

    2015-01-01

    The serotonin1A receptor belongs to the superfamily of G protein-coupled receptors (GPCRs) and is a potential drug target in neuropsychiatric disorders. The receptor has been shown to require membrane cholesterol for its organization, dynamics and function. Although recent work suggests a close interaction of cholesterol with the receptor, the structural integrity of the serotonin1A receptor in the presence of cholesterol has not been explored. In this work, we have carried out all atom molecular dynamics simulations, totaling to 3 μs, to analyze the effect of cholesterol on the structure and dynamics of the serotonin1A receptor. Our results show that the presence of physiologically relevant concentration of membrane cholesterol alters conformational dynamics of the serotonin1A receptor and, on an average lowers conformational fluctuations. Our results show that, in general, transmembrane helix VII is most affected by the absence of membrane cholesterol. These results are in overall agreement with experimental data showing enhancement of GPCR stability in the presence of membrane cholesterol. Our results constitute a molecular level understanding of GPCR-cholesterol interaction, and represent an important step in our overall understanding of GPCR function in health and disease.

  18. Uncovering the microscopic mechanism of strand exchange during RecA mediated homologous recombination using all-atom molecular dynamics simulations

    Science.gov (United States)

    Shankla, Manish; Yoo, Jejoong; Aksimentiev, Aleksei

    2012-02-01

    Homologous recombination (HR) is a key step during the repair process of double-stranded DNA (dsDNA) breakage. RecA is a protein that mediates HR in bacteria. RecA monomers polymerize on a single-stranded DNA (ssDNA) separated from the broken dsDNA to form a helical filament, thus allowing strand exchange to occur. Recent crystal structures depict each RecA monomer in contact with three contiguous nucleotides called DNA triplets. Surprisingly, the conformation of each triplet is similar to that of a triplet in B-form DNA. However, in the filament the neighboring triplets are separated by loops of the RecA proteins. Single molecule experiments demonstrated that strand exchange propagation occurs in 3 base-pair increments. However, the temporal resolution of the experiments was insufficient to determine the exact molecular mechanism of the triplet propagation. Using all-atom molecular dynamics simulations, we investigated the effect of both the RecA protein and the conformation of the bound ssDNA fragment on the stability of the duplex DNA intermediate formed during the strand-exchange process. Specifically, we report simulations of force-induced unzipping of duplex DNA in the presence and absence of the RecA filament that explored the effect of the triplet ladder conformation.

  19. The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations

    Science.gov (United States)

    Cortini, Ruggero; Cheng, Xiaolin; Smith, Jeremy C.

    2017-03-01

    Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to  ≈65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning’s theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order of 1{{k}\\text{B}}T . Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA.

  20. All-atom Molecular Dynamic Simulations Combined with the Chemical Shifts Study on the Weak Interactions of Ethanol-water System

    Institute of Scientific and Technical Information of China (English)

    ZHANG Rong; LUO San-Lai; WU Wen-Juan

    2008-01-01

    All-atom molecular dynamics(MD)simulation combined with chemical shifts was performed to investigate the interactions over the entire concentration range of the ethanol(EtOH)-water system.The results of the simulation were adopted to explain the NMR experiments by hydrogen bonding analysis.The strong hydrogen bonds and weak C-H…O contacts coexist in the mixtures through the analysis of the radial distribution functions.And the liquid structures in the whole concentration of EtOH-water mixtures can be classified into three regions by the statistic analysis of the hydrogen-bonding network in the MD simulations.Moreover,the chemical shifts of the hydrogen atom are in agreement witb the statistical results of the average number hydrogen bonds in the MD simulations.Interestingly,the excess relative extent Eηrel calculated by the MD simulations and chemical shifts in the EtOH aqueous solutions shows the largest deviation at XEtOH≈0.18.The excess properties present good agreement with the excess enthalpy in the concentration dependence.

  1. Understanding the mechanical response of double-stranded DNA and RNA under constant stretching forces using all-atom molecular dynamics.

    Science.gov (United States)

    Marin-Gonzalez, Alberto; Vilhena, J G; Perez, Ruben; Moreno-Herrero, Fernando

    2017-07-03

    Multiple biological processes involve the stretching of nucleic acids (NAs). Stretching forces induce local changes in the molecule structure, inhibiting or promoting the binding of proteins, which ultimately affects their functionality. Understanding how a force induces changes in the structure of NAs at the atomic level is a challenge. Here, we use all-atom, microsecond-long molecular dynamics to simulate the structure of dsDNA and dsRNA subjected to stretching forces up to 20 pN. We determine all of the elastic constants of dsDNA and dsRNA and provide an explanation for three striking differences in the mechanical response of these two molecules: the threefold softer stretching constant obtained for dsRNA, the opposite twist-stretch coupling, and its nontrivial force dependence. The lower dsRNA stretching resistance is linked to its more open structure, whereas the opposite twist-stretch coupling of both molecules is due to the very different evolution of molecules' interstrand distance with the stretching force. A reduction of this distance leads to overwinding in dsDNA. In contrast, dsRNA is not able to reduce its interstrand distance and can only elongate by unwinding. Interstrand distance is directly correlated with the slide base-pair parameter and its different behavior in dsDNA and dsRNA traced down to changes in the sugar pucker angle of these NAs.

  2. All-atom molecular dynamics simulations reveal significant differences in interaction between antimycin and conserved amino acid residues in bovine and bacterial bc1 complexes.

    Science.gov (United States)

    Kokhan, Oleksandr; Shinkarev, Vladimir P

    2011-02-02

    Antimycin A is the most frequently used specific and powerful inhibitor of the mitochondrial respiratory chain. We used all-atom molecular dynamics (MD) simulations to study the dynamic aspects of the interaction of antimycin A with the Q(i) site of the bacterial and bovine bc(1) complexes embedded in a membrane. The MD simulations revealed considerable conformational flexibility of antimycin and significant mobility of antimycin, as a whole, inside the Q(i) pocket. We conclude that many of the differences in antimycin binding observed in high-resolution x-ray structures may have a dynamic origin and result from fluctuations of protein and antimycin between multiple conformational states of similar energy separated by low activation barriers, as well as from the mobility of antimycin within the Q(i) pocket. The MD simulations also revealed a significant difference in interaction between antimycin and conserved amino acid residues in bovine and bacterial bc(1) complexes. The strong hydrogen bond between antimycin and conserved Asp-228 (bovine numeration) was observed to be frequently broken in the bacterial bc(1) complex and only rarely in the bovine bc(1) complex. In addition, the distances between antimycin and conserved His-201 and Lys-227 were consistently larger in the bacterial bc(1) complex. The observed differences could be responsible for a weaker interaction of antimycin with the bacterial bc(1) complex.

  3. Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation

    Science.gov (United States)

    Sharma, Anirban; Ghorai, Pradip Kr.

    2016-03-01

    Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

  4. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

    Science.gov (United States)

    Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

    2015-06-15

    In this study, we examine the temperature dependence of free energetics of nanotube association using graphical processing unit-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion, and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intratube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and

  5. Structural Interpretation of the Large Slowdown of Water Dynamics at Stacked Phospholipid Membranes for Decreasing Hydration Level: All-Atom Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Carles Calero

    2016-04-01

    Full Text Available Hydration water determines the stability and function of phospholipid membranes as well as the interaction of membranes with other molecules. Experiments and simulations have shown that water dynamics slows down dramatically as the hydration decreases, suggesting that the interfacial water that dominates the average dynamics at low hydration is slower than water away from the membrane. Here, based on all-atom molecular dynamics simulations, we provide an interpretation of the slowdown of interfacial water in terms of the structure and dynamics of water–water and water–lipid hydrogen bonds (HBs. We calculate the rotational and translational slowdown of the dynamics of water confined in stacked phospholipid membranes at different levels of hydration, from completely hydrated to poorly hydrated membranes. For all hydrations, we analyze the distribution of HBs and find that water–lipids HBs last longer than water–water HBs and that at low hydration most of the water is in the interior of the membrane. We also show that water–water HBs become more persistent as the hydration is lowered. We attribute this effect (i to HBs between water molecules that form, in turn, persistent HBs with lipids; (ii to the hindering of the H-bonding switching between water molecules due to the lower water density at the interface; and (iii to the higher probability of water–lipid HBs as the hydration decreases. Our interpretation of the large dynamic slowdown in water under dehydration is potentially relevant in understanding membrane biophysics at different hydration levels.

  6. Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations.

    Science.gov (United States)

    De Nicola, Antonio; Kawakatsu, Toshihiro; Milano, Giuseppe

    2014-12-09

    A procedure based on Molecular Dynamics (MD) simulations employing soft potentials derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well-relaxed all-atom structures of polymer melts is proposed. All-atom structures having structural correlations indistinguishable from ones obtained by long MD relaxations have been obtained for poly(methyl methacrylate) (PMMA) and poly(ethylene oxide) (PEO) melts. The proposed procedure leads to computational costs mainly related on system size rather than to the chain length. Several advantages of the proposed procedure over current coarse-graining/reverse mapping strategies are apparent. No parametrization is needed to generate relaxed structures of different polymers at different scales or resolutions. There is no need for special algorithms or back-mapping schemes to change the resolution of the models. This characteristic makes the procedure general and its extension to other polymer architectures straightforward. A similar procedure can be easily extended to the generation of all-atom structures of block copolymer melts and polymer nanocomposites.

  7. All-atomic molecular dynamic studies of human CDK8: insight into the A-loop, point mutations and binding with its partner CycC.

    Science.gov (United States)

    Xu, Wu; Amire-Brahimi, Benjamin; Xie, Xiao-Jun; Huang, Liying; Ji, Jun-Yuan

    2014-08-01

    The Mediator, a conserved multisubunit protein complex in eukaryotic organisms, regulates gene expression by bridging sequence-specific DNA-binding transcription factors to the general RNA polymerase II machinery. In yeast, Mediator complex is organized in three core modules (head, middle and tail) and a separable 'CDK8 submodule' consisting of four subunits including Cyclin-dependent kinase CDK8 (CDK8), Cyclin C (CycC), MED12, and MED13. The 3-D structure of human CDK8-CycC complex has been recently experimentally determined. To take advantage of this structure and the improved theoretical calculation methods, we have performed molecular dynamic simulations to study dynamics of CDK8 and two CDK8 point mutations (D173A and D189N), which have been identified in human cancers, with and without full length of the A-loop, as well as the binding between CDK8 and CycC. We found that CDK8 structure gradually loses two helical structures during the 50-ns molecular dynamic simulation, likely due to the presence of the full-length A-loop. In addition, our studies showed the hydrogen bond occupation of the CDK8 A-loop increases during the first 20-ns MD simulation and stays stable during the later 30-ns MD simulation. Four residues in the A-loop of CDK8 have high hydrogen bond occupation, while the rest residues have low or no hydrogen bond occupation. The hydrogen bond dynamic study of the A-loop residues exhibits three types of changes: increasing, decreasing, and stable. Furthermore, the 3-D structures of CDK8 point mutations D173A, D189N, T196A and T196D have been built by molecular modeling and further investigated by 50-ns molecular dynamic simulations. D173A has the highest average potential energy, while T196D has the lowest average potential energy, indicating that T196D is the most stable structure. Finally, we calculated theoretical binding energy of CDK8 and CycC by MM/PBSA and MM/GBSA methods, and the negative values obtained from both methods demonstrate

  8. Solute and solvent dynamics in confined equal-sized aqueous environments of charged and neutral reverse micelles: a combined dynamic fluorescence and all-atom molecular dynamics simulation study.

    Science.gov (United States)

    Guchhait, Biswajit; Biswas, Ranjit; Ghorai, Pradip K

    2013-03-28

    Here a combined dynamic fluorescence and all-atom molecular dynamics simulation study of aqueous pool-size dependent solvation energy and rotational relaxations of a neutral dipolar solute, C153, trapped in AOT (charged) and IGPAL (neutral) reverse micelles (RMs) at 298 K, is described. RMs in simulations have been represented by a reduced model where SPC/E water molecules interact with a trapped C153 that possesses realistic charge distributions for both ground and excited states. In large aqueous pools, measured average solvation and rotation rates are smaller for the neutral RMs than those in charged ones. Interestingly, while the measured average solvation and rotation rates increase with pool size for the charged RMs, the average rotation rates for the neutral RMs exhibit a reverse dependence. Simulations have qualitatively reproduced this experimental trend and suggested interfacial location for the solute for all cases. The origin for the subnanosecond Stokes shift dynamics has been investigated and solute-interface interaction contribution quantified. Simulated layer-wise translational and rotational diffusions of water molecules re-examine the validity of the core-shell model and provide a resolution to a debate regarding the origin of the subnanosecond solvation component in dynamic Stokes shift measurements with aqueous RMs but not detected in ultrafast IR measurements.

  9. Capacity of Discrete Molecular Diffusion Channels

    CERN Document Server

    Einolghozati, Arash; Beirami, Ahmad; Fekri, Faramarz

    2011-01-01

    In diffusion-based molecular communications, messages can be conveyed via the variation in the concentration of molecules in the medium. In this paper, we intend to analyze the achievable capacity in transmission of information from one node to another in a diffusion channel. We observe that because of the molecular diffusion in the medium, the channel possesses memory. We then model the memory of the channel by a two-step Markov chain and obtain the equations describing the capacity of the diffusion channel. By performing a numerical analysis, we obtain the maximum achievable rate for different levels of the transmitter power, i.e., the molecule production rate.

  10. Phase computations and phase models for discrete molecular oscillators

    Science.gov (United States)

    2012-01-01

    Background Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for continuous oscillators that are based on isochrons have been used for characterizing the behavior of various types of oscillators under the influence of perturbations such as noise. Results In this article, we extend the applicability of these phase computation methods to biochemical oscillators as discrete molecular systems, upon the information obtained from a continuous-state approximation of such oscillators. In particular, we describe techniques for computing the instantaneous phase of discrete, molecular oscillators for stochastic simulation algorithm generated sample paths. We comment on the accuracies and derive certain measures for assessing the feasibilities of the proposed phase computation methods. Phase computation experiments on the sample paths of well-known biological oscillators validate our analyses. Conclusions The impact of noise that arises from the discrete and random nature of the mechanisms that make up molecular oscillators can be characterized based on the phase computation techniques proposed in this article. The concept of isochrons is the natural choice upon which the phase notion of oscillators can be founded. The isochron-theoretic phase computation methods that we propose can be applied to discrete molecular oscillators of any dimension, provided that the oscillatory behavior observed in discrete-state does not vanish in a continuous-state approximation. Analysis of the full versatility of phase noise phenomena in molecular oscillators will be possible if a proper phase model theory is developed, without resorting to such approximations. PMID:22687330

  11. Phase Computations and Phase Models for Discrete Molecular Oscillators.

    OpenAIRE

    Demir, Alper; Şuvak, Önder

    2012-01-01

    RESEARCH Open Access Phase computations and phase models for discrete molecular oscillators Onder Suvak* and Alper Demir Abstract Background: Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for ...

  12. Applications of Discrete Molecular Dynamics in biology and medicine.

    Science.gov (United States)

    Proctor, Elizabeth A; Dokholyan, Nikolay V

    2016-04-01

    Discrete Molecular Dynamics (DMD) is a physics-based simulation method using discrete energetic potentials rather than traditional continuous potentials, allowing microsecond time scale simulations of biomolecular systems to be performed on personal computers rather than supercomputers or specialized hardware. With the ongoing explosion in processing power even in personal computers, applications of DMD have similarly multiplied. In the past two years, researchers have used DMD to model structures of disease-implicated protein folding intermediates, study assembly of protein complexes, predict protein-protein binding conformations, engineer rescue mutations in disease-causative protein mutants, design a protein conformational switch to control cell signaling, and describe the behavior of polymeric dispersants for environmental cleanup of oil spills, among other innovative applications.

  13. Computational analysis of Amsacrine resistance in human topoisomerase II alpha mutants (R487K and E571K) using homology modeling, docking and all-atom molecular dynamics simulation in explicit solvent.

    Science.gov (United States)

    Sader, Safaa; Wu, Chun

    2017-03-01

    Amsacrine is an effective topoisomerase II enzyme inhibitor in acute lymphatic leukemia. Previous experimental studies have successfully identified two important mutations (R487K and E571K) conferring 100 and 25 fold resistance to Amsacrine respectively. Although the reduction of the cleavage ligand-DNA-protein ternary complex has been well thought as the major cause of drug resistance, the detailed energetic, structural and dynamic mechanisms remain to be elusive. In this study, we constructed human topoisomerase II alpha (hTop2α) homology model docked with Amsacrine based on crystal structure of human Top2β in complex with etoposide. This wild type complex was used to build the ternary complex with R487K and E571K mutants. Three 500ns molecular dynamics simulations were performed on complex systems of wild type and two mutants. The detailed energetic, structural and dynamic analysis were performed on the simulation data. Our binding data indicated a significant impairment of Amsacrine binding energy in the two mutants compared with the wild type. The order of weakening (R487K>E571K) was in agreement with the order of experimental drug resistance fold (R489K>E571K). Our binding energy decomposition further indicated that weakening of the ligand-protein interaction rather than the ligand-DNA interaction was the major contributor of the binding energy difference between R487K and E571K. In addition, key residues contributing to the binding energy (ΔG) or the decrease of the binding energy (ΔΔG) were identified through the energy decomposition analysis. The change in ligand binding pose, dynamics of protein, DNA and ligand upon the mutations were thoroughly analyzed and discussed. Deciphering the molecular basis of drug resistance is crucial to overcome drug resistance using rational drug design. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Discrete nanocubes as plasmonic reporters of molecular chirality.

    Science.gov (United States)

    Lu, Fang; Tian, Ye; Liu, Mingzhao; Su, Dong; Zhang, Hui; Govorov, Alexander O; Gang, Oleg

    2013-07-10

    One of the most intriguing structural properties, chirality, is often exhibited by organic and bio-organic molecular constructs. Chiral spectral signatures, typically appearing in the UV range for organic materials and known as circular dichroism (CD), are widely used to probe a molecular stereometry. Such probing has an increasingly broad importance for biomedical and pharmacological fields due to synthesis/separation/detection of homochiral species, biological role of chiral organization, and structural response to environmental conditions and enantiomeric drugs. Recent theoretical and experimental works demonstrated that the CD signal from chiral organic molecules could appear in the plasmonic (typically, visible) band when they coupled with plasmonic particles. However, the magnitude of this CD signal, induced by discrete nonchiral plasmonic particles, and its native molecular analog were found to be comparable. Here we show that shaped nonchiral nanoparticles, namely, gold/silver core/shell nanocubes, can act as plasmonic reporters of chirality for attached molecules by providing a giant, 2 orders of magnitude CD enhancement in a near-visible region. Through the experimental and theoretical comparison with nanoparticles of other shapes and materials, we demonstrate a uniqueness of silver nanocube geometry for the CD enhancement. The discovered phenomenon opens novel opportunities in ultrasensitive probing of chiral molecules and for novel optical nanomaterials based on the chiral elements.

  15. Fluctuation theorems for discrete kinetic models of molecular motors

    Science.gov (United States)

    Faggionato, Alessandra; Silvestri, Vittoria

    2017-04-01

    Motivated by discrete kinetic models for non-cooperative molecular motors on periodic tracks, we consider random walks (also not Markov) on quasi one dimensional (1d) lattices, obtained by gluing several copies of a fundamental graph in a linear fashion. We show that, for a suitable class of quasi-1d lattices, the large deviation rate function associated to the position of the walker satisfies a Gallavotti-Cohen symmetry for any choice of the dynamical parameters defining the stochastic walk. This class includes the linear model considered in Lacoste et al (2008 Phys. Rev. E 78 011915). We also derive fluctuation theorems for the time-integrated cycle currents and discuss how the matrix approach of Lacoste et al (2008 Phys. Rev. E 78 011915) can be extended to derive the above Gallavotti-Cohen symmetry for any Markov random walk on {Z} with periodic jump rates. Finally, we review in the present context some large deviation results of Faggionato and Silvestri (2017 Ann. Inst. Henri Poincaré 53 46-78) and give some specific examples with explicit computations.

  16. Constant pressure and temperature discrete-time Langevin molecular dynamics.

    Science.gov (United States)

    Grønbech-Jensen, Niels; Farago, Oded

    2014-11-21

    We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems-a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation.

  17. Green’s function molecular dynamics meets discrete dislocation plasticity

    Science.gov (United States)

    Venugopalan, Syam P.; Müser, Martin H.; Nicola, Lucia

    2017-09-01

    Metals deform plastically at the asperity level when brought in contact with a counter body even when the nominal contact pressure is small. Modeling the plasticity of solids with rough surfaces is challenging due to the multi-scale nature of surface roughness and the length-scale dependence of plasticity. While discrete-dislocation plasticity (DDP) simulations capture size-dependent plasticity by keeping track of the motion of individual dislocations, only simple two-dimensional surface geometries have so far been studied with DDP. The main computational bottleneck in contact problems modeled by DDP is the calculation of the dislocation image fields. We address this issue by combining two-dimensional DDP with Green’s function molecular dynamics. The resulting method allows for an efficient boundary-value-method based treatment of elasticity in the presence of dislocations. We demonstrate that our method captures plasticity quantitatively from single to many dislocations and that it scales more favorably with system size than conventional methods. We also derive the relevant Green’s functions for elastic slabs of finite width allowing arbitrary boundary conditions on top and bottom surface to be simulated.

  18. An all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical forcefields.

    Science.gov (United States)

    Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N

    2009-05-01

    Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function.

  19. An all-atom simulation study of the ordering of liquid squalane near a solid surface

    Science.gov (United States)

    Tsige, Mesfin; Patnaik, Soumya S.

    2008-05-01

    An all-atom molecular dynamics study using the OPLS force field has been carried out to obtain new insights in to the orientation and ordering of liquid squalane near a solid surface. As observed in previous experiments, the squalane molecules closest to a SiO 2 substrate are found to be tightly bound with their molecular axis preferentially parallel to the interface. Unlike linear alkanes, the squalane molecules are also found to lie preferentially parallel to the liquid/vapor interface. The simulation results predict that the molecular plane orientation of the squalane molecules changes from mainly parallel to perpendicular to the substrate in going further away from the substrate.

  20. Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.

    Science.gov (United States)

    Shen, Lin; Hu, Hao

    2014-06-10

    We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.

  1. Intermolecular orientations in liquid acetonitrile: new insights based on diffraction measurements and all-atom simulations

    CERN Document Server

    Pothoczki, Szilvia

    2016-01-01

    Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly) tetrahedral shape can be exploited. In this way molecular arrangements are elucidated not only for closest neighbours but also extending well beyond the first coordination sphere. Thus a complementary viewpoint is provided to the more popular dipole-dipole correlations. Our calculations are based on large structural models that were obtained by applying diffraction data and partial radial distribution functions from potential-based (all-atom) molecular dynamics simulation simultaneously, within the framework of the Reverse Monte Carlo method.

  2. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals.

    Science.gov (United States)

    Kaushik, Ananth P; Clancy, Paulette

    2012-03-21

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), "capped" with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes.

  3. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

    KAUST Repository

    Kaushik, Ananth P.

    2012-01-01

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.

  4. A discrete solvent reaction field model for calculating molecular linear response properties in solution

    NARCIS (Netherlands)

    Jensen, L; van Duijnen, PT; Snijders, JG

    2003-01-01

    A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discr

  5. Multiscale modeling of dislocation-precipitate interactions in Fe: From molecular dynamics to discrete dislocations.

    Science.gov (United States)

    Lehtinen, Arttu; Granberg, Fredric; Laurson, Lasse; Nordlund, Kai; Alava, Mikko J

    2016-01-01

    The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various pointlike defects such as precipitates or solute atoms. These defects act as obstacles for dislocation motion and hence affect the mechanical properties of the material. Here we combine molecular dynamics studies with three-dimensional discrete dislocation dynamics simulations in order to model the interaction between different kinds of precipitates and a 1/2〈111〉{110} edge dislocation in BCC iron. We have implemented immobile spherical precipitates into the ParaDis discrete dislocation dynamics code, with the dislocations interacting with the precipitates via a Gaussian potential, generating a normal force acting on the dislocation segments. The parameters used in the discrete dislocation dynamics simulations for the precipitate potential, the dislocation mobility, shear modulus, and dislocation core energy are obtained from molecular dynamics simulations. We compare the critical stresses needed to unpin the dislocation from the precipitate in molecular dynamics and discrete dislocation dynamics simulations in order to fit the two methods together and discuss the variety of the relevant pinning and depinning mechanisms.

  6. A Cobalt Supramolecular Triple-Stranded Helicate-based Discrete Molecular Cage

    Science.gov (United States)

    Mai, Hien Duy; Kang, Philjae; Kim, Jin Kyung; Yoo, Hyojong

    2017-01-01

    We report a strategy to achieve a discrete cage molecule featuring a high level of structural hierarchy through a multiple-assembly process. A cobalt (Co) supramolecular triple-stranded helicate (Co-TSH)-based discrete molecular cage (1) is successfully synthesized and fully characterized. The solid-state structure of 1 shows that it is composed of six triple-stranded helicates interconnected by four linking cobalt species. This is an unusual example of a highly symmetric cage architecture resulting from the coordination-driven assembly of metallosupramolecular modules. The molecular cage 1 shows much higher CO2 uptake properties and selectivity compared with the separate supramolecular modules (Co-TSH, complex 2) and other molecular platforms. PMID:28262690

  7. Thermodynamic of fluids from a general equation of state: The molecular discrete perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Gámez, Francisco, E-mail: fgammar@upo.es [C/ Clavel 101, Mairena del Aljarafe, 41927 Seville (Spain)

    2014-06-21

    An extensive generalisation of the discrete perturbation theory for molecular multipolar non-spherical fluids is presented. An analytical expression for the Helmholtz free energy for an equivalent discrete potential is given as a function of density, temperature, and intermolecular parameters with implicit shape and multipolar dependence. By varying the intermolecular parameters through their geometrical and multipolar dependence, a set of molecular fluids are considered and their vapor–liquid phase diagrams are tested against available simulation data. Concretely, multipolar and non-polar Kihara and chainlike fluids are tested and it is found that this theoretical approach is able to reproduce qualitatively and quantitatively well the Monte Carlo data for the selected molecular potentials, except near the critical region.

  8. Reparameterization of all-atom dipalmitoylphosphatidylcholine lipid parameters enables simulation of fluid bilayers at zero tension

    DEFF Research Database (Denmark)

    Sonne, Jacob; Jensen, M.Ø.; Hansen, Flemming Yssing;

    2007-01-01

    represented by the CHARMM energy function in this ensemble, we reparameterized the atomic partial charges in the lipid headgroup and upper parts of the acyl chains. The new charges were determined from the electron structure using both the Mulliken method and the restricted electrostatic potential fitting...... method. We tested the derived charges in molecular dynamics simulations of a fully hydrated DPPC bilayer. Only the simulation with the new restricted electrostatic potential charges shows significant improvements compared with simulations using the original CHARMM27 force field resulting in an area per...... fluid phase of DPPC bilayers can now be simulated in all-atom simulations in the NPT ensemble by employing our modified CHARMM27 force field....

  9. Beyond Modeling: All-Atom Olfactory Receptor Model Simulations

    Directory of Open Access Journals (Sweden)

    Peter C Lai

    2012-05-01

    Full Text Available Olfactory receptors (ORs are a type of GTP-binding protein-coupled receptor (GPCR. These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can validate experimental functional studies as well as generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level. Here we have shown the specific advantages of simulating the dynamic environment that is associated with OR-odorant interactions. We present a rigorous methodology that ranges from the creation of a computationally-derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.

  10. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.

    Science.gov (United States)

    Jacob, Christoph R; Neugebauer, Johannes; Jensen, Lasse; Visscher, Lucas

    2006-05-28

    We investigate the performance of two discrete solvent models in connection with density functional theory (DFT) for the calculation of molecular properties. In our comparison we include the discrete reaction field (DRF) model, a combined quantum mechanics and molecular mechanics (QM/MM) model using a polarizable force field, and the frozen-density embedding (FDE) scheme. We employ these solvent models for ground state properties (dipole and quadrupole moments) and response properties (electronic excitation energies and frequency-dependent polarizabilities) of a water molecule in the liquid phase. It is found that both solvent models agree for ground state properties, while there are significant differences in the description of response properties. The origin of these differences is analyzed in detail and it is found that they are mainly caused by a different description of the ground state molecular orbitals of the solute. In addition, for the calculation of the polarizabilities, the inclusion of the response of the solvent to the polarization of the solute becomes important. This effect is included in the DRF model, but is missing in the FDE scheme. A way of including it in FDE calculations of the polarizabilities using finite field calculations is demonstrated.

  11. Coupling between internal dynamics and rotational diffusion in the presence of exchange between discrete molecular conformations.

    Science.gov (United States)

    Ryabov, Yaroslav; Clore, G Marius; Schwieters, Charles D

    2012-01-21

    We present a general formalism for the computation of orientation correlation functions involving a molecular system undergoing rotational diffusion in the presence of transitions between discrete conformational states. In this formalism, there are no proscriptions on the time scales of conformational rearrangement relative to that for rotational diffusion, and the rotational diffusion tensors of the different states can be completely arbitrary. Although closed-form results are limited to the frequency domain, this is generally useful for many spectroscopic observables as the result allows the computation of the spectral density function. We specialize the results for the computation of the frequency-domain correlation function associated with the NMR relaxation.

  12. A discrete solvent reaction field model for calculating molecular linear response properties in solution

    Science.gov (United States)

    Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.

    2003-08-01

    A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discrete solvent molecules. The classical solvent molecules are represented using distributed atomic charges and polarizabilities. All the atomic parameters have been chosen so as to describe molecular gas phase properties of the solvent molecule, i.e., the atomic charges reproduce the molecular dipole moment and the atomic polarizabilities reproduce the molecular polarizability tensor using a modified dipole interaction model. The QM/MM interactions are introduced into the Kohn-Sham equations and all interactions are solved self-consistently, thereby allowing for the solute to be polarized by the solvent. Furthermore, the inclusion of polarizabilities in the MM part allows for the solvent molecules to be polarized by the solute and by interactions with other solvent molecules. Initial applications of the model to calculate the vertical electronic excitation energies and frequency-dependent molecular polarizability of a water molecule in a cluster of 127 classical water molecules are presented. The effect of using different exchange correlation (xc)-potentials is investigated and the results are compared with results from wave function methods combined with a similar solvent model both at the correlated and uncorrelated level of theory. It is shown that accurate results in agreement with correlated wave function results can be obtained using xc-potentials with the correct asymptotic behavior.

  13. Discrete Step Sizes of Molecular Motors Lead to Bimodal Non-Gaussian Velocity Distributions under Force

    Science.gov (United States)

    Vu, Huong T.; Chakrabarti, Shaon; Hinczewski, Michael; Thirumalai, D.

    2016-08-01

    Fluctuations in the physical properties of biological machines are inextricably linked to their functions. Distributions of run lengths and velocities of processive molecular motors, like kinesin-1, are accessible through single-molecule techniques, but rigorous theoretical models for these probabilities are lacking. Here, we derive exact analytic results for a kinetic model to predict the resistive force (F )-dependent velocity [P (v )] and run length [P (n )] distribution functions of generic finitely processive molecular motors. Our theory quantitatively explains the zero force kinesin-1 data for both P (n ) and P (v ) using the detachment rate as the only parameter. In addition, we predict the F dependence of these quantities. At nonzero F , P (v ) is non-Gaussian and is bimodal with peaks at positive and negative values of v , which is due to the discrete step size of kinesin-1. Although the predictions are based on analyses of kinesin-1 data, our results are general and should hold for any processive motor, which walks on a track by taking discrete steps.

  14. Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel.

    Science.gov (United States)

    Li, Xianfeng; Murthy, N Sanjeeva; Becker, Matthew L; Latour, Robert A

    2016-06-24

    A multiscale modeling approach is presented for the efficient construction of an equilibrated all-atom model of a cross-linked poly(ethylene glycol) (PEG)-based hydrogel using the all-atom polymer consistent force field (PCFF). The final equilibrated all-atom model was built with a systematic simulation toolset consisting of three consecutive parts: (1) building a global cross-linked PEG-chain network at experimentally determined cross-link density using an on-lattice Monte Carlo method based on the bond fluctuation model, (2) recovering the local molecular structure of the network by transitioning from the lattice model to an off-lattice coarse-grained (CG) model parameterized from PCFF, followed by equilibration using high performance molecular dynamics methods, and (3) recovering the atomistic structure of the network by reverse mapping from the equilibrated CG structure, hydrating the structure with explicitly represented water, followed by final equilibration using PCFF parameterization. The developed three-stage modeling approach has application to a wide range of other complex macromolecular hydrogel systems, including the integration of peptide, protein, and/or drug molecules as side-chains within the hydrogel network for the incorporation of bioactivity for tissue engineering, regenerative medicine, and drug delivery applications.

  15. GPU Accelerated Discrete Element Method (DEM) Molecular Dynamics for Conservative, Faceted Particle Simulations

    CERN Document Server

    Spellings, Matthew; Anderson, Joshua A; Glotzer, Sharon C

    2016-01-01

    Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks-Chandler-Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.

  16. GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

    Science.gov (United States)

    Spellings, Matthew; Marson, Ryan L.; Anderson, Joshua A.; Glotzer, Sharon C.

    2017-04-01

    Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks-Chandler-Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.

  17. GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

    Energy Technology Data Exchange (ETDEWEB)

    Spellings, Matthew [Chemical Engineering, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States); Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States); Marson, Ryan L. [Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109 (United States); Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States); Anderson, Joshua A. [Chemical Engineering, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States); Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States); Glotzer, Sharon C., E-mail: sglotzer@umich.edu [Chemical Engineering, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States); Materials Science & Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109 (United States); Biointerfaces Institute, University of Michigan, 2800 Plymouth Rd., Ann Arbor, MI 48109 (United States)

    2017-04-01

    Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks–Chandler–Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.

  18. A real-time all-atom structural search engine for proteins.

    Science.gov (United States)

    Gonzalez, Gabriel; Hannigan, Brett; DeGrado, William F

    2014-07-01

    Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new "designability"-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license), https://github.com/Gabriel439/suns-cmd (command line client, BSD license), and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license).

  19. Local elasticity of strained DNA studied by all-atom simulations

    Science.gov (United States)

    Mazur, Alexey K.

    2011-08-01

    Genomic DNA is constantly subjected to various mechanical stresses arising from its biological functions and cell packaging. If the local mechanical properties of DNA change under torsional and tensional stress, the activity of DNA-modifying proteins and transcription factors can be affected and regulated allosterically. To check this possibility, appropriate steady forces and torques were applied in the course of all-atom molecular dynamics simulations of DNA with AT- and GC-alternating sequences. It is found that the stretching rigidity grows with tension as well as twisting. The torsional rigidity is not affected by stretching, but it varies with twisting very strongly, and differently for the two sequences. Surprisingly, for AT-alternating DNA it passes through a minimum with the average twist close to the experimental value in solution. For this fragment, but not for the GC-alternating sequence, the bending rigidity noticeably changes with both twisting and stretching. The results have important biological implications and shed light on earlier experimental observations.

  20. A real-time all-atom structural search engine for proteins.

    Directory of Open Access Journals (Sweden)

    Gabriel Gonzalez

    2014-07-01

    Full Text Available Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new "designability"-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license, https://github.com/Gabriel439/suns-cmd (command line client, BSD license, and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license.

  1. Capturing the multiscale dynamics of membrane protein complexes with all-atom, mixed-resolution, and coarse-grained models.

    Science.gov (United States)

    Liao, Chenyi; Zhao, Xiaochuan; Liu, Jiyuan; Schneebeli, Severin T; Shelley, John C; Li, Jianing

    2017-03-20

    The structures and dynamics of protein complexes are often challenging to model in heterogeneous environments such as biological membranes. Herein, we meet this fundamental challenge at attainable cost with all-atom, mixed-resolution, and coarse-grained models of vital membrane proteins. We systematically simulated five complex models formed by two distinct G protein-coupled receptors (GPCRs) in the lipid-bilayer membrane on the ns-to-μs timescales. These models, which suggest the swinging motion of an intracellular loop, for the first time, provide the molecular details for the regulatory role of such a loop. For the models at different resolutions, we observed consistent structural stability but various levels of speed-ups in protein dynamics. The mixed-resolution and coarse-grained models show two and four times faster protein diffusion than the all-atom models, in addition to a 4- and 400-fold speed-up in the simulation performance. Furthermore, by elucidating the strengths and challenges of combining all-atom models with reduced resolution models, this study can serve as a guide to simulating other complex systems in heterogeneous environments efficiently.

  2. The Dependence of All-Atom Statistical Potentials on Structural Training Database

    OpenAIRE

    Zhang, Chi; Liu, Song; Zhou, Hongyi; Zhou, Yaoqi

    2004-01-01

    An accurate statistical energy function that is suitable for the prediction of protein structures of all classes should be independent of the structural database used for energy extraction. Here, two high-resolution, low-sequence-identity structural databases of 333 α-proteins and 271 β-proteins were built for examining the database dependence of three all-atom statistical energy functions. They are RAPDF (residue-specific all-atom conditional probability discriminatory function), atomic KBP ...

  3. Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models.

    Science.gov (United States)

    Kouza, Maksim; Co, Nguyen Truong; Nguyen, Phuong H; Kolinski, Andrzej; Li, Mai Suan

    2015-04-14

    Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer's and Parkinson's diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in

  4. Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

    Energy Technology Data Exchange (ETDEWEB)

    Kouza, Maksim, E-mail: mkouza@chem.uw.edu.pl; Kolinski, Andrzej [Faculty of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warszaw (Poland); Co, Nguyen Truong [Department of Physics, Institute of Technology, National University of HCM City, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City (Viet Nam); Institute for Computational Science and Technology, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City (Viet Nam); Nguyen, Phuong H. [Laboratoire de Biochimie Theorique, UPR 9080 CNRS, IBPC, Universite Paris 7, 13 rue Pierre et Marie Curie, 75005 Paris (France); Li, Mai Suan, E-mail: masli@ifpan.edu.pl [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland)

    2015-04-14

    Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in

  5. Mathematical Biology Modules Based on Modern Molecular Biology and Modern Discrete Mathematics

    Science.gov (United States)

    Davies, Robin; Hodge, Terrell; Enyedi, Alexander

    2010-01-01

    We describe an ongoing collaborative curriculum materials development project between Sweet Briar College and Western Michigan University, with support from the National Science Foundation. We present a collection of modules under development that can be used in existing mathematics and biology courses, and we address a critical national need to introduce students to mathematical methods beyond the interface of biology with calculus. Based on ongoing research, and designed to use the project-based-learning approach, the modules highlight applications of modern discrete mathematics and algebraic statistics to pressing problems in molecular biology. For the majority of projects, calculus is not a required prerequisite and, due to the modest amount of mathematical background needed for some of the modules, the materials can be used for an early introduction to mathematical modeling. At the same time, most modules are connected with topics in linear and abstract algebra, algebraic geometry, and probability, and they can be used as meaningful applied introductions into the relevant advanced-level mathematics courses. Open-source software is used to facilitate the relevant computations. As a detailed example, we outline a module that focuses on Boolean models of the lac operon network. PMID:20810955

  6. Mathematical biology modules based on modern molecular biology and modern discrete mathematics.

    Science.gov (United States)

    Robeva, Raina; Davies, Robin; Hodge, Terrell; Enyedi, Alexander

    2010-01-01

    We describe an ongoing collaborative curriculum materials development project between Sweet Briar College and Western Michigan University, with support from the National Science Foundation. We present a collection of modules under development that can be used in existing mathematics and biology courses, and we address a critical national need to introduce students to mathematical methods beyond the interface of biology with calculus. Based on ongoing research, and designed to use the project-based-learning approach, the modules highlight applications of modern discrete mathematics and algebraic statistics to pressing problems in molecular biology. For the majority of projects, calculus is not a required prerequisite and, due to the modest amount of mathematical background needed for some of the modules, the materials can be used for an early introduction to mathematical modeling. At the same time, most modules are connected with topics in linear and abstract algebra, algebraic geometry, and probability, and they can be used as meaningful applied introductions into the relevant advanced-level mathematics courses. Open-source software is used to facilitate the relevant computations. As a detailed example, we outline a module that focuses on Boolean models of the lac operon network.

  7. Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution.

    Science.gov (United States)

    McCullagh, Peter; Lake, Peter T; McCullagh, Martin

    2016-09-13

    An analytic method to assign optimal coarse-grained charges based on electrostatic potential matching is presented. This solution is the infinite size and density limit of grid-integration charge-fitting and is computationally more efficient by several orders of magnitude. The solution is also minimized with respect to coarse-grained positions which proves to be an extremely important step in reproducing the all-atom electrostatic potential. The joint optimal-charge optimal-position coarse-graining procedure is applied to a number of aggregating proteins using single-site per amino acid resolution. These models provide a good estimate of both the vacuum and Debye-Hückel screened all-atom electrostatic potentials in the vicinity and in the far-field of the protein. Additionally, these coarse-grained models are shown to approximate the all-atom dimerization electrostatic potential energy of 10 aggregating proteins with good accuracy.

  8. The Molecular Basis of Toxins’ Interactions with Intracellular Signaling via Discrete Portals

    Directory of Open Access Journals (Sweden)

    Adi Lahiani

    2017-03-01

    Full Text Available An understanding of the molecular mechanisms by which microbial, plant or animal-secreted toxins exert their action provides the most important element for assessment of human health risks and opens new insights into therapies addressing a plethora of pathologies, ranging from neurological disorders to cancer, using toxinomimetic agents. Recently, molecular and cellular biology dissecting tools have provided a wealth of information on the action of these diverse toxins, yet, an integrated framework to explain their selective toxicity is still lacking. In this review, specific examples of different toxins are emphasized to illustrate the fundamental mechanisms of toxicity at different biochemical, molecular and cellular- levels with particular consideration for the nervous system. The target of primary action has been highlighted and operationally classified into 13 sub-categories. Selected examples of toxins were assigned to each target category, denominated as portal, and the modulation of the different portal’s signaling was featured. The first portal encompasses the plasma membrane lipid domains, which give rise to pores when challenged for example with pardaxin, a fish toxin, or is subject to degradation when enzymes of lipid metabolism such as phospholipases A2 (PLA2 or phospholipase C (PLC act upon it. Several major portals consist of ion channels, pumps, transporters and ligand gated ionotropic receptors which many toxins act on, disturbing the intracellular ion homeostasis. Another group of portals consists of G-protein-coupled and tyrosine kinase receptors that, upon interaction with discrete toxins, alter second messengers towards pathological levels. Lastly, subcellular organelles such as mitochondria, nucleus, protein- and RNA-synthesis machineries, cytoskeletal networks and exocytic vesicles are also portals targeted and deregulated by other diverse group of toxins. A fundamental concept can be drawn from these seemingly different

  9. Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

    Science.gov (United States)

    Perilla, Juan R.; Schulten, Klaus

    2017-07-01

    Human immunodeficiency virus type 1 (HIV-1) infection is highly dependent on its capsid. The capsid is a large container, made of ~1,300 proteins with altogether 4 million atoms. Although the capsid proteins are all identical, they nevertheless arrange themselves into a largely asymmetric structure made of hexamers and pentamers. The large number of degrees of freedom and lack of symmetry pose a challenge to studying the chemical details of the HIV capsid. Simulations of over 64 million atoms for over 1 μs allow us to conduct a comprehensive study of the chemical-physical properties of an empty HIV-1 capsid, including its electrostatics, vibrational and acoustic properties, and the effects of solvent (ions and water) on the capsid. The simulations reveal critical details about the capsid with implications to biological function.

  10. Accelerating all-atom MD simulations of lipids using a modified virtual-sites technique

    DEFF Research Database (Denmark)

    Loubet, Bastien; Kopec, Wojciech; Khandelia, Himanshu

    2014-01-01

    We present two new implementations of the virtual sites technique which completely suppresses the degrees of freedom of the hydrogen atoms in a lipid bilayer allowing for an increased time step of 5 fs in all-atom simulations of the CHARMM36 force field. One of our approaches uses the derivation ...

  11. Protein structure prediction by all-atom free-energy refinement

    Directory of Open Access Journals (Sweden)

    Wenzel Wolfgang

    2007-03-01

    Full Text Available Abstract Background The reliable prediction of protein tertiary structure from the amino acid sequence remains challenging even for small proteins. We have developed an all-atom free-energy protein forcefield (PFF01 that we could use to fold several small proteins from completely extended conformations. Because the computational cost of de-novo folding studies rises steeply with system size, this approach is unsuitable for structure prediction purposes. We therefore investigate here a low-cost free-energy relaxation protocol for protein structure prediction that combines heuristic methods for model generation with all-atom free-energy relaxation in PFF01. Results We use PFF01 to rank and cluster the conformations for 32 proteins generated by ROSETTA. For 22/10 high-quality/low quality decoy sets we select near-native conformations with an average Cα root mean square deviation of 3.03 Å/6.04 Å. The protocol incorporates an inherent reliability indicator that succeeds for 78% of the decoy sets. In over 90% of these cases near-native conformations are selected from the decoy set. This success rate is rationalized by the quality of the decoys and the selectivity of the PFF01 forcefield, which ranks near-native conformations an average 3.06 standard deviations below that of the relaxed decoys (Z-score. Conclusion All-atom free-energy relaxation with PFF01 emerges as a powerful low-cost approach toward generic de-novo protein structure prediction. The approach can be applied to large all-atom decoy sets of any origin and requires no preexisting structural information to identify the native conformation. The study provides evidence that a large class of proteins may be foldable by PFF01.

  12. Structure prediction for CASP8 with all-atom refinement using Rosetta

    Science.gov (United States)

    Raman, Srivatsan; Vernon, Robert; Thompson, James; Tyka, Michael; Sadreyev, Ruslan; Pei, Jimin; Kim, David; Kellogg, Elizabeth; DiMaio, Frank; Lange, Oliver; Kinch, Lisa; Sheffler, Will; Kim, Bong-Hyun; Das, Rhiju; Grishin, Nick V.; Baker, David

    2012-01-01

    We describe predictions made using the Rosetta structure prediction methodology for the Eighth Critical Assessment of Techniques for Protein Structure Prediction. Aggressive sampling and all-atom refinement were carried out for nearly all targets. A combination of alignment methodologies was used to generate starting models from a range of templates, and the models were then subjected to Rosetta all atom refinement. For 50 targets with readily identified templates, the best submitted model was better than the best alignment to the best template in the Protein Data Bank for 24 domains, and improved over the best starting model for 43 domains. For 13 targets where only very distant sequence relationships to proteins of known structure were detected, models were generated using the Rosetta de novo structure prediction methodology followed by all-atom refinement; in several cases the submitted models were better than those based on the available templates. Of the 12 refinement challenges, the best submitted model improved on the starting model in 7 cases. These improvements over the starting template-based models and refinement tests demonstrate the power of Rosetta structure refinement in improving model accuracy. PMID:19701941

  13. Computational methods toward accurate RNA structure prediction using coarse-grained and all-atom models.

    Science.gov (United States)

    Krokhotin, Andrey; Dokholyan, Nikolay V

    2015-01-01

    Computational methods can provide significant insights into RNA structure and dynamics, bridging the gap in our understanding of the relationship between structure and biological function. Simulations enrich and enhance our understanding of data derived on the bench, as well as provide feasible alternatives to costly or technically challenging experiments. Coarse-grained computational models of RNA are especially important in this regard, as they allow analysis of events occurring in timescales relevant to RNA biological function, which are inaccessible through experimental methods alone. We have developed a three-bead coarse-grained model of RNA for discrete molecular dynamics simulations. This model is efficient in de novo prediction of short RNA tertiary structure, starting from RNA primary sequences of less than 50 nucleotides. To complement this model, we have incorporated additional base-pairing constraints and have developed a bias potential reliant on data obtained from hydroxyl probing experiments that guide RNA folding to its correct state. By introducing experimentally derived constraints to our computer simulations, we are able to make reliable predictions of RNA tertiary structures up to a few hundred nucleotides. Our refined model exemplifies a valuable benefit achieved through integration of computation and experimental methods.

  14. All-Atom Structural Models of the Transmembrane Domains of Insulin and Type 1 Insulin-Like Growth Factor Receptors.

    Science.gov (United States)

    Mohammadiarani, Hossein; Vashisth, Harish

    2016-01-01

    The receptor tyrosine kinase superfamily comprises many cell-surface receptors including the insulin receptor (IR) and type 1 insulin-like growth factor receptor (IGF1R) that are constitutively homodimeric transmembrane glycoproteins. Therefore, these receptors require ligand-triggered domain rearrangements rather than receptor dimerization for activation. Specifically, binding of peptide ligands to receptor ectodomains transduces signals across the transmembrane domains for trans-autophosphorylation in cytoplasmic kinase domains. The molecular details of these processes are poorly understood in part due to the absence of structures of full-length receptors. Using MD simulations and enhanced conformational sampling algorithms, we present all-atom structural models of peptides containing 51 residues from the transmembrane and juxtamembrane regions of IR and IGF1R. In our models, the transmembrane regions of both receptors adopt helical conformations with kinks at Pro961 (IR) and Pro941 (IGF1R), but the C-terminal residues corresponding to the juxtamembrane region of each receptor adopt unfolded and flexible conformations in IR as opposed to a helix in IGF1R. We also observe that the N-terminal residues in IR form a kinked-helix sitting at the membrane-solvent interface, while homologous residues in IGF1R are unfolded and flexible. These conformational differences result in a larger tilt-angle of the membrane-embedded helix in IGF1R in comparison to IR to compensate for interactions with water molecules at the membrane-solvent interfaces. Our metastable/stable states for the transmembrane domain of IR, observed in a lipid bilayer, are consistent with a known NMR structure of this domain determined in detergent micelles, and similar states in IGF1R are consistent with a previously reported model of the dimerized transmembrane domains of IGF1R. Our all-atom structural models suggest potentially unique structural organization of kinase domains in each receptor.

  15. Estimation of Liposome Penetration Barriers of Drug Molecules with All-Atom and Coarse-Grained Models.

    Science.gov (United States)

    Genheden, Samuel; Eriksson, Leif A

    2016-09-13

    Liposomes are common carriers of drug molecules, providing enhanced delivery and accumulation of hydrophilic agents or larger biomolecules. Molecular simulations can be used to estimate key features of the drug molecules upon interaction with the liposomes, such as penetration barriers and localization. Herein, we investigate several aspects of the computational estimation of penetration barriers, viz. the potential of mean force (PMFs) along a vector spanning the membrane. First, we provide an evaluation of the all-atom (AA) and coarse-grained (CG) parametrization of 5-aminolevulinic acid (5-ALA) and two of its alkyl esters by computing n-octanol/water partition coefficients. We find that the CG parametrization of the esters performs significantly better than the CG model of 5-ALA, highlighting the difficulty to coarse-grain small, polar molecules. However, the expected trend in partition coefficients is reproduced also with the CG models. Second, we compare PMFs in a small membrane slab described with either the AA or CG models. Here, we are able to reproduce the all-atom PMF of 5-ALA with CG. However, for the alkyl esters it is unfortunately not possible to correctly reproduce both the depth and the penetration barrier of the PMF seen in the AA simulations with any of the tested CG models. We argue that it is more important to choose a CG parametrization that reproduces the depth of the PMF. Third, we compare, using the CG model, PMFs in the membrane slab with PMFs in a large, realistic liposome. We find similar depths but slightly different penetration barriers most likely due to differences in the lipid density along the membrane axis. Finally, we compute PMFs in liposomes with three different lipid compositions. Unfortunately, differences in the PMFs could not be quantified, and it remains to be investigated to what extent liposome simulations can fully reproduce experimental findings.

  16. Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

    Science.gov (United States)

    Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

    2014-10-16

    Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of

  17. All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5

    Science.gov (United States)

    Genheden, Samuel; Essex, Jonathan W.

    2016-11-01

    We present blind predictions submitted to the SAMPL5 challenge on calculating distribution coefficients. The predictions were based on estimating the solvation free energies in water and cyclohexane of the 53 compounds in the challenge. These free energies were computed using alchemical free energy simulations based on a hybrid all-atom/coarse-grained model. The compounds were treated with the general Amber force field, whereas the solvent molecules were treated with the Elba coarse-grained model. Considering the simplicity of the solvent model and that we approximate the distribution coefficient with the partition coefficient of the neutral species, the predictions are of good accuracy. The correlation coefficient, R is 0.64, 82 % of the predictions have the correct sign and the mean absolute deviation is 1.8 log units. This is on a par with or better than the other simulation-based predictions in the challenge. We present an analysis of the deviations to experiments and compare the predictions to another submission that used all-atom solvent.

  18. Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations.

    Science.gov (United States)

    Christofferson, Andrew J; Yiapanis, George; Leung, Andy H M; Prime, Emma L; Tran, Diana N H; Qiao, Greg G; Solomon, David H; Yarovsky, Irene

    2014-09-18

    The novel duolayer system, comprising a monolayer of ethylene glycol monooctadecyl ether (C18E1) and the water-soluble polymer poly(vinylpyrrolidone) (PVP), has been shown to resist forces such as wind stress to a greater degree than the C18E1 monolayer alone. This paper reports all-atom molecular dynamics simulations comparing the monolayer (C18E1 alone) and duolayer systems under an applied force parallel to the air/water interface. The simulations show that, due to the presence of PVP at the interface, the duolayer film exhibits an increase in chain tilt, ordering, and density, as well as a lower lateral velocity compared to the monolayer. These results provide a molecular rationale for the improved performance of the duolayer system under wind conditions, as well as an atomic-level explanation for the observed efficacy of the duolayer system as an evaporation suppressant, which may serve as a useful guide for future development for thin films where resistance to external perturbation is desirable.

  19. An All-Atom Force Field for Tertiary Structure Prediction of Helical Proteins

    Science.gov (United States)

    Herges, T.; Wenzel, W.

    2004-01-01

    We have developed an all-atom free-energy force field (PFF01) for protein tertiary structure prediction. PFF01 is based on physical interactions and was parameterized using experimental structures of a family of proteins believed to span a wide variety of possible folds. It contains empirical, although sequence-independent terms for hydrogen bonding. Its solvent-accessible surface area solvent model was first fit to transfer energies of small peptides. The parameters of the solvent model were then further optimized to stabilize the native structure of a single protein, the autonomously folding villin headpiece, against competing low-energy decoys. Here we validate the force field for five nonhomologous helical proteins with 20–60 amino acids. For each protein, decoys with 2–3 Å backbone root mean-square deviation and correct experimental Cβ–Cβ distance constraints emerge as those with the lowest energy. PMID:15507688

  20. Automatic reconstruction of molecular and genetic networks from discrete time series data.

    Science.gov (United States)

    Durzinsky, Markus; Wagler, Annegret; Weismantel, Robert; Marwan, Wolfgang

    2008-09-01

    We apply a mathematical algorithm which processes discrete time series data to generate a complete list of Petri net structures containing the minimal number of nodes required to reproduce the data set. The completeness of the list as guaranteed by a mathematical proof allows to define a minimal set of experiments required to discriminate between alternative network structures. This in principle allows to prove all possible minimal network structures by disproving all alternative candidate structures. The dynamic behaviour of the networks in terms of a switching rule for the transitions of the Petri net is part of the result. In addition to network reconstruction, the algorithm can be used to determine how many yet undetected components at least must be involved in a certain process. The algorithm also reveals all alternative structural modifications of a network that are required to generate a predefined behaviour.

  1. Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: A path-integral molecular dynamics study

    Science.gov (United States)

    Krajewski, Florian R.; Müser, Martin H.

    2005-03-01

    The commensurate Frenkel Kontorova (FK) model is studied using path-integral molecular dynamics (PIMD). We focus on the highly discrete case, in which the embedding potential has a much greater maximum curvature than the harmonic potential connecting two particles in the FK chain. When efficient sampling methods are used, the dynamical interpretation of adiabatic PIMD appears to represent quite accurately the true time correlation functions of this highly correlated many-body system. We have found that the discrete, quantum FK model shows different behavior than its continuum version. The spectral density does not show the characteristic ω-2Θ(ω-ωc) cusp of the continuum solution in the pinned phase (m>mc). We also identify a dynamical quantum hysteresis in addition to the regular classical hysteresis when an external force is applied to the FK chain. In the unpinned phase (m⩽mc), we find a linear response damping coefficient which is finite and only weakly dependent on temperature T at small values of T.

  2. All-atom models of the membrane-spanning domain of HIV-1 gp41 from metadynamics.

    Science.gov (United States)

    Gangupomu, Vamshi K; Abrams, Cameron F

    2010-11-17

    The 27-residue membrane-spanning domain (MSD) of the HIV-1 glycoprotein gp41 bears conserved sequence elements crucial to the biological function of the virus, in particular a conserved GXXXG motif and a midspan arginine. However, structure-based explanations for the roles of these and other MSD features remain unclear. Using molecular dynamics and metadynamics calculations of an all-atom, explicit solvent, and membrane-anchored model, we study the conformational variability of the HIV-1 gp41 MSD. We find that the MSD peptide assumes a stable tilted α-helical conformation in the membrane. However, when the side chain of the midspan Arg (694) "snorkels" to the outer leaflet of the viral membrane, the MSD assumes a metastable conformation where the highly-conserved N-terminal core (between Lys(681) and Arg(694) and containing the GXXXG motif) unfolds. In contrast, when the Arg(694) side chain snorkels to the inner leaflet, the MSD peptide assumes a metastable conformation consistent with experimental observations where the peptide kinks at Phe(697) to facilitate Arg(694) snorkeling. Both of these models suggest specific ways that gp41 may destabilize viral membrane, priming the virus for fusion with a target cell.

  3. Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

    Science.gov (United States)

    Genheden, Samuel

    2017-09-01

    We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

  4. Physical properties at the base for the development of an all-atom force field for ethylene glycol.

    Science.gov (United States)

    Szefczyk, Borys; Cordeiro, M Natália D S

    2011-03-31

    Ethylene glycol, the simplest of the diols, is a popular solvent, an antifreeze agent, a coolant, and a precursor in polymer production. In molecular modeling it is a model compound used to develop potentials for complex systems, like sugars. Despite the fact that many force fields for ethylene glycol exist in the literature, only few of them have been designed to reproduce the macroscopic properties of glycol and its mixtures, and rather more attention has been paid to the microscopic structure of the liquid. Those potentials that reproduce the properties accurately, apply also nonstandard fudge factors, therefore are not fully compatible with any popular force field. In this paper, we present a new potential for ethylene glycol, based on the OPLS all-atom force field and fully compatible with it, as well as with popular models for water. This potential is carefully validated against a broad range of physical properties measured experimentally and published in the literature. These properties include the density, expansion coefficient, compressibility, enthalpy of vaporization, surface tension, self-diffusion coefficient, and viscosity. Therefore, the potential presented here may be used in simulations of not only pure glycol but also mixtures with water, organic solvents, ionic liquids, phase interfaces, etc.

  5. OPUS-PSP: an orientation-dependent statistical all-atom potential derived from side-chain packing.

    Science.gov (United States)

    Lu, Mingyang; Dousis, Athanasios D; Ma, Jianpeng

    2008-02-08

    Here we report an orientation-dependent statistical all-atom potential derived from side-chain packing, named OPUS-PSP. It features a basis set of 19 rigid-body blocks extracted from the chemical structures of all 20 amino acid residues. The potential is generated from the orientation-specific packing statistics of pairs of those blocks in a non-redundant structural database. The purpose of such an approach is to capture the essential elements of orientation dependence in molecular packing interactions. Tests of OPUS-PSP on commonly used decoy sets demonstrate that it significantly outperforms most of the existing knowledge-based potentials in terms of both its ability to recognize native structures and consistency in achieving high Z-scores across decoy sets. As OPUS-PSP excludes interactions among main-chain atoms, its success highlights the crucial importance of side-chain packing in forming native protein structures. Moreover, OPUS-PSP does not explicitly include solvation terms, and thus the potential should perform well when the solvation effect is difficult to determine, such as in membrane proteins. Overall, OPUS-PSP is a generally applicable potential for protein structure modeling, especially for handling side-chain conformations, one of the most difficult steps in high-accuracy protein structure prediction and refinement.

  6. A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption.

    Science.gov (United States)

    Morton, Seth Michael; Jensen, Lasse

    2011-10-07

    A frequency-dependent quantum mechanics/molecular mechanics method for the calculation of response properties of molecules adsorbed on metal nanoparticles is presented. This discrete interaction model/quantum mechanics (DIM/QM) method represents the nanoparticle atomistically, thus accounting for the local environment of the nanoparticle surface on the optical properties of the adsorbed molecule. Using the DIM/QM method, we investigate the coupling between the absorption of a silver nanoparticle and of a substituted naphthoquinone. This system is chosen since it shows strong coupling due to a molecular absorption peak that overlaps with the plasmon excitation in the metal nanoparticle. We show that there is a strong dependence not only on the distance of the molecule from the metal nanoparticle but also on its orientation relative to the nanoparticle. We find that when the transition dipole moment of an excitation is oriented towards the nanoparticle there is a significant increase in the molecular absorption as a result of coupling to the metal nanoparticle. In contrast, we find that the molecular absorption is decreased when the transition dipole moment is oriented parallel to the metal nanoparticle. The coupling between the molecule and the metal nanoparticle is found to be surprisingly long range and important on a length scale comparable to the size of the metal nanoparticle. A simple analytical model that describes the molecule and the metal nanoparticle as two interacting point objects is found to be in excellent agreement with the full DIM/QM calculations over the entire range studied. The results presented here are important for understanding plasmon-exciton hybridization, plasmon enhanced photochemistry, and single-molecule surface-enhanced Raman scattering.

  7. MolProbity: all-atom contacts and structure validation for proteins and nucleic acids.

    Science.gov (United States)

    Davis, Ian W; Leaver-Fay, Andrew; Chen, Vincent B; Block, Jeremy N; Kapral, Gary J; Wang, Xueyi; Murray, Laura W; Arendall, W Bryan; Snoeyink, Jack; Richardson, Jane S; Richardson, David C

    2007-07-01

    MolProbity is a general-purpose web server offering quality validation for 3D structures of proteins, nucleic acids and complexes. It provides detailed all-atom contact analysis of any steric problems within the molecules as well as updated dihedral-angle diagnostics, and it can calculate and display the H-bond and van der Waals contacts in the interfaces between components. An integral step in the process is the addition and full optimization of all hydrogen atoms, both polar and nonpolar. New analysis functions have been added for RNA, for interfaces, and for NMR ensembles. Additionally, both the web site and major component programs have been rewritten to improve speed, convenience, clarity and integration with other resources. MolProbity results are reported in multiple forms: as overall numeric scores, as lists or charts of local problems, as downloadable PDB and graphics files, and most notably as informative, manipulable 3D kinemage graphics shown online in the KiNG viewer. This service is available free to all users at http://molprobity.biochem.duke.edu.

  8. Fast Parallel Molecular Algorithms for DNA-Based Computation: Solving the Elliptic Curve Discrete Logarithm Problem over GF(2n

    Directory of Open Access Journals (Sweden)

    Kenli Li

    2008-01-01

    Full Text Available Elliptic curve cryptographic algorithms convert input data to unrecognizable encryption and the unrecognizable data back again into its original decrypted form. The security of this form of encryption hinges on the enormous difficulty that is required to solve the elliptic curve discrete logarithm problem (ECDLP, especially over GF(2n, n∈Z+. This paper describes an effective method to find solutions to the ECDLP by means of a molecular computer. We propose that this research accomplishment would represent a breakthrough for applied biological computation and this paper demonstrates that in principle this is possible. Three DNA-based algorithms: a parallel adder, a parallel multiplier, and a parallel inverse over GF(2n are described. The biological operation time of all of these algorithms is polynomial with respect to n. Considering this analysis, cryptography using a public key might be less secure. In this respect, a principal contribution of this paper is to provide enhanced evidence of the potential of molecular computing to tackle such ambitious computations.

  9. A hybridGaussian-discrete variable representation approach to molecular continuum processes II: application to photoionization of diatomic Li2+

    Energy Technology Data Exchange (ETDEWEB)

    Rescigno, Thomas N; Yip, Frank L.; McCurdy, C. William; Rescigno, Thomas N.

    2008-08-01

    We describe an approach for studying molecular photoionization with a hybrid basis that combines the functionality of analytic basis sets to represent electronic coordinates near the nuclei of a molecule with numerically-defined grid-based functions. We discuss the evaluation of the various classes of two-electron integrals that occur in a hybrid basis consisting of Gaussian type orbitals (GTOs) and discrete variable representation (DVR) functions. This combined basis is applied to calculate single photoionization cross sections for molecular Li_2+, which has a large equilibrium bond distance (R=5.86a_0). The highly non-spherical nature of Li_2+ molecules causes higher angular momentum components to contribute significantly to the cross section even at low photoelectron energies, resulting in angular distributions that appear to be f-wave dominated near the photoionization threshold. At higher energies, where the de Broglie wavelength of the photoelectron becomes comparable with the bond distance, interference effects appear in the photoionization cross section. These interference phenomena appear at much lower energies than would be expected for diatomic targets with shorter internuclear separations.

  10. Discrete molecular states in the brain accompany changing responses to a vocal signal

    Science.gov (United States)

    Dong, Shu; Replogle, Kirstin L.; Hasadsri, Linda; Imai, Brian S.; Yau, Peter M.; Rodriguez-Zas, Sandra; Southey, Bruce R.; Sweedler, Jonathan V.; Clayton, David F.

    2009-01-01

    New experiences can trigger changes in gene expression in the brain. To understand this phenomenon better, we studied zebra finches hearing playbacks of birdsong. Earlier research had shown that initial playbacks of a novel song transiently increase the ZENK (ZIF-268, EGR1, NGFIA, KROX-24) mRNA in the auditory forebrain, but the response selectively habituates after repetition of the stimulus. Here, using DNA microarray analysis, we show that novel song exposure induces rapid changes in thousands of RNAs, with even more RNAs decreasing than increasing. Habituation training leads to the emergence of a different gene expression profile a day later, accompanied by loss of essentially all of the rapid “novel” molecular responses. The novel molecular profile is characterized by increases in genes involved in transcription and RNA processing and decreases in ion channels and putative noncoding RNAs. The “habituated” profile is dominated by changes in genes for mitochondrial proteins. A parallel proteomic analysis [2-dimensional difference gel electrophoresis (2D-DIGE) and sequencing by mass spectrometry] also detected changes in mitochondrial proteins, and direct enzyme assay demonstrated changes in both complexes I and IV in the habituated state. Thus a natural experience, in this case hearing the sound of birdsong, can lead to major shifts in energetics and macromolecular metabolism in higher centers in the brain. PMID:19541599

  11. RNABC: forward kinematics to reduce all-atom steric clashes in RNA backbone.

    Science.gov (United States)

    Wang, Xueyi; Kapral, Gary; Murray, Laura; Richardson, David; Richardson, Jane; Snoeyink, Jack

    2008-01-01

    Although accurate details in RNA structure are of great importance for understanding RNA function, the backbone conformation is difficult to determine, and most existing RNA structures show serious steric clashes (>or= 0.4 A overlap) when hydrogen atoms are taken into account. We have developed a program called RNABC (RNA Backbone Correction) that performs local perturbations to search for alternative conformations that avoid those steric clashes or other local geometry problems. Its input is an all-atom coordinate file for an RNA crystal structure (usually from the MolProbity web service), with problem areas specified. RNABC rebuilds a suite (the unit from sugar to sugar) by anchoring the phosphorus and base positions, which are clearest in crystallographic electron density, and reconstructing the other atoms using forward kinematics. Geometric parameters are constrained within user-specified tolerance of canonical or original values, and torsion angles are constrained to ranges defined through empirical database analyses. Several optimizations reduce the time required to search the many possible conformations. The output results are clustered and presented to the user, who can choose whether to accept one of the alternative conformations. Two test evaluations show the effectiveness of RNABC, first on the S-motifs from 42 RNA structures, and second on the worst problem suites (clusters of bad clashes, or serious sugar pucker outliers) in 25 unrelated RNA structures. Among the 101 S-motifs, 88 had diagnosed problems, and RNABC produced clash-free conformations with acceptable geometry for 71 of those (about 80%). For the 154 worst problem suites, RNABC proposed alternative conformations for 72. All but 8 of those were judged acceptable after examining electron density (where available) and local conformation. Thus, even for these worst cases, nearly half the time RNABC suggested corrections suitable to initiate further crystallographic refinement. The program is

  12. Molecular Diagnosis of Chagas Disease in Colombia: Parasitic Loads and Discrete Typing Units in Patients from Acute and Chronic Phases

    Science.gov (United States)

    Hernández, Carolina; Cucunubá, Zulma; Flórez, Carolina; Olivera, Mario; Valencia, Carlos; Zambrano, Pilar; León, Cielo; Ramírez, Juan David

    2016-01-01

    Background The diagnosis of Chagas disease is complex due to the dynamics of parasitemia in the clinical phases of the disease. The molecular tests have been considered promissory because they detect the parasite in all clinical phases. Trypanosoma cruzi presents significant genetic variability and is classified into six Discrete Typing Units TcI-TcVI (DTUs) with the emergence of foreseen genotypes within TcI as TcIDom and TcI Sylvatic. The objective of this study was to determine the operating characteristics of molecular tests (conventional and Real Time PCR) for the detection of T. cruzi DNA, parasitic loads and DTUs in a large cohort of Colombian patients from acute and chronic phases. Methodology/Principal Findings Samples were obtained from 708 patients in all clinical phases. Standard diagnosis (direct and serological tests) and molecular tests (conventional PCR and quantitative PCR) targeting the nuclear satellite DNA region. The genotyping was performed by PCR using the intergenic region of the mini-exon gene, the 24Sa, 18S and A10 regions. The operating capabilities showed that performance of qPCR was higher compared to cPCR. Likewise, the performance of qPCR was significantly higher in acute phase compared with chronic phase. The median parasitic loads detected were 4.69 and 1.33 parasite equivalents/mL for acute and chronic phases. The main DTU identified was TcI (74.2%). TcIDom genotype was significantly more frequent in chronic phase compared to acute phase (82.1% vs 16.6%). The median parasitic load for TcIDom was significantly higher compared with TcI Sylvatic in chronic phase (2.58 vs.0.75 parasite equivalents/ml). Conclusions/Significance The molecular tests are a precise tool to complement the standard diagnosis of Chagas disease, specifically in acute phase showing high discriminative power. However, it is necessary to improve the sensitivity of molecular tests in chronic phase. The frequency and parasitemia of TcIDom genotype in chronic

  13. Configurational space discretization and free energy calculation in complex molecular systems.

    Science.gov (United States)

    Wang, Kai; Long, Shiyang; Tian, Pu

    2016-03-14

    We sought to design a free energy calculation scheme with the hope of saving cost for generating dynamical information that is inherent in trajectories. We demonstrated that snapshots in a converged trajectory set are associated with implicit conformers that have invariant statistical weight distribution (ISWD). Since infinite number of sets of implicit conformers with ISWD may be created through independent converged trajectory sets, we hypothesized that explicit conformers with ISWD may be constructed for complex molecular systems through systematic increase of conformer fineness, and tested the hypothesis in lipid molecule palmitoyloleoylphosphatidylcholine (POPC). Furthermore, when explicit conformers with ISWD were utilized as basic states to define conformational entropy, change of which between two given macrostates was found to be equivalent to change of free energy except a mere difference of a negative temperature factor, and change of enthalpy essentially cancels corresponding change of average intra-conformer entropy. By implicitly taking advantage of entropy enthalpy compensation and forgoing all dynamical information, constructing explicit conformers with ISWD and counting thermally accessible number of which for interested end macrostates is likely to be an efficient and reliable alternative end point free energy calculation strategy.

  14. Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions.

    Science.gov (United States)

    Cisneros, G Andrés; Piquemal, Jean-Philip; Darden, Thomas A

    2006-07-20

    A quantum mechanics/molecular mechanics (QM/MM) implementation that uses the Gaussian electrostatic model (GEM) as the MM force field is presented. GEM relies on the reproduction of electronic density by using auxiliary basis sets to calculate each component of the intermolecular interaction. This hybrid method has been used, along with a conventional QM/MM (point charges) method, to determine the polarization on the QM subsystem by the MM environment in QM/MM calculations on 10 individual H(2)O dimers and a Mg(2+)-H(2)O dimer. We observe that GEM gives the correct polarization response in cases when the MM fragment has a small charge, while the point charges produce significant over-polarization of the QM subsystem and in several cases present an opposite sign for the polarization contribution. In the case when a large charge is located in the MM subsystem, for example, the Mg(2+) ion, the opposite is observed at small distances. However, this is overcome by the use of a damped Hermite charge, which provides the correct polarization response.

  15. Multiscale Analysis of Structurally-Graded Microstructures Using Molecular Dynamics, Discrete Dislocation Dynamics and Continuum Crystal Plasticity

    Science.gov (United States)

    Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.; Mishin, Yuri

    2014-01-01

    A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.

  16. Towards a Discrete Element Method (DEM) for modeling anisotropic, nano- and colloidal scale particles in Molecular Dynamics (MD)

    Science.gov (United States)

    Marson, Ryan; Spellings, Matthew; Anderson, Joshua; Glotzer, Sharon

    2014-03-01

    Faceted shapes, such as polyhedra, are commonly created in experimental systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystalline nucleation and growth, vacancy motion, and glassy dynamics, are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We report the first implementation of DEM MD intended for thermodynamic nanoscale simulation. Our method is implemented in parallel on the GPU within the HOOMD-Blue framework. By decomposing the force calculation into its components, this implementation can take advantage of massive data parallelism, enabling optimal use of the GPU for even relatively small systems while achieving a speedup of 60 times over a single CPU core. This method is a natural extension of classical molecular dynamics into the realm of faceted particles, and allows simulation of disparate size scales ranging from the nanoscale to granular particulates, all within the same framework.

  17. Molecular Dynamics Simulation of Amyloid Beta Dimer Formation

    CERN Document Server

    Urbanc, B; Ding, F; Sammond, D; Khare, S; Buldyrev, S V; Stanley, H E; Dokholyan, N V

    2004-01-01

    Recent experiments with amyloid-beta (Abeta) peptide suggest that formation of toxic oligomers may be an important contribution to the onset of Alzheimer's disease. The toxicity of Abeta oligomers depends on their structure, which is governed by assembly dynamics. Due to limitations of current experimental techniques, a detailed knowledge of oligomer structure at the atomic level is missing. We introduce a molecular dynamics approach to study Abeta dimer formation: (1) we use discrete molecular dynamics simulations of a coarse-grained model to identify a variety of dimer conformations, and (2) we employ all-atom molecular mechanics simulations to estimate the thermodynamic stability of all dimer conformations. Our simulations of a coarse-grained Abeta peptide model predicts ten different planar beta-strand dimer conformations. We then estimate the free energies of all dimer conformations in all-atom molecular mechanics simulations with explicit water. We compare the free energies of Abeta(1-42) and Abeta(1-40...

  18. Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.

    Science.gov (United States)

    Reinhardt, Aleks; Doye, Jonathan P K; Noya, Eva G; Vega, Carlos

    2012-11-21

    We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging.

  19. An Evolutionary Strategy for All-Atom Folding of the 60-Amino-Acid Bacterial Ribosomal Protein L20

    Science.gov (United States)

    Schug, A.; Wenzel, W.

    2006-01-01

    We have investigated an evolutionary algorithm for de novo all-atom folding of the bacterial ribosomal protein L20. We report results of two simulations that converge to near-native conformations of this 60-amino-acid, four-helix protein. We observe a steady increase of “native content” in both simulated ensembles and a large number of near-native conformations in their final populations. We argue that these structures represent a significant fraction of the low-energy metastable conformations, which characterize the folding funnel of this protein. These data validate our all-atom free-energy force field PFF01 for tertiary structure prediction of a previously inaccessible structural family of proteins. We also compare folding simulations of the evolutionary algorithm with the basin-hopping technique for the Trp-cage protein. We find that the evolutionary algorithm generates a dynamic memory in the simulated population, which leads to faster overall convergence. PMID:16565067

  20. Simplified protein models can rival all atom simulations in predicting folding pathways and structure

    Science.gov (United States)

    Adhikari, Aashish N.; Freed, Karl F.; Sosnick, Tobin R.

    2014-01-01

    We demonstrate the ability of simultaneously determining a protein’s folding pathway and structure using a properly formulated model without prior knowledge of the native structure. Our model employs a natural coordinate system for describing proteins and a search strategy inspired by the observation that real proteins fold in a sequential fashion by incrementally stabilizing native-like substructures or "foldons". Comparable folding pathways and structures are obtained for the twelve proteins recently studied using atomistic molecular dynamics simulations [K. Lindorff-Larsen, S. Piana, R.O. Dror, D. E. Shaw, Science 334, 517 (2011)], with our calculations running several orders of magnitude faster. We find that native-like propensities in the unfolded state do not necessarily determine the order of structure formation, a departure from a major conclusion of the MD study. Instead, our results support a more expansive view wherein intrinsic local structural propensities may be enhanced or overridden in the folding process by environmental context. The success of our search strategy validates it as an expedient mechanism for folding both in silico and in vivo. PMID:23889448

  1. Hierarchical atom type definitions and extensible all-atom force fields.

    Science.gov (United States)

    Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

    2016-03-15

    The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc.

  2. Bridging between NMA and Elastic Network Models: Preserving All-Atom Accuracy in Coarse-Grained Models.

    Directory of Open Access Journals (Sweden)

    Hyuntae Na

    2015-10-01

    Full Text Available Dynamics can provide deep insights into the functional mechanisms of proteins and protein complexes. For large protein complexes such as GroEL/GroES with more than 8,000 residues, obtaining a fine-grained all-atom description of its normal mode motions can be computationally prohibitive and is often unnecessary. For this reason, coarse-grained models have been used successfully. However, most existing coarse-grained models use extremely simple potentials to represent the interactions within the coarse-grained structures and as a result, the dynamics obtained for the coarse-grained structures may not always be fully realistic. There is a gap between the quality of the dynamics of the coarse-grained structures given by all-atom models and that by coarse-grained models. In this work, we resolve an important question in protein dynamics computations--how can we efficiently construct coarse-grained models whose description of the dynamics of the coarse-grained structures remains as accurate as that given by all-atom models? Our method takes advantage of the sparseness of the Hessian matrix and achieves a high efficiency with a novel iterative matrix projection approach. The result is highly significant since it can provide descriptions of normal mode motions at an all-atom level of accuracy even for the largest biomolecular complexes. The application of our method to GroEL/GroES offers new insights into the mechanism of this biologically important chaperonin, such as that the conformational transitions of this protein complex in its functional cycle are even more strongly connected to the first few lowest frequency modes than with other coarse-grained models.

  3. Bridging between NMA and Elastic Network Models: Preserving All-Atom Accuracy in Coarse-Grained Models.

    Science.gov (United States)

    Na, Hyuntae; Jernigan, Robert L; Song, Guang

    2015-10-01

    Dynamics can provide deep insights into the functional mechanisms of proteins and protein complexes. For large protein complexes such as GroEL/GroES with more than 8,000 residues, obtaining a fine-grained all-atom description of its normal mode motions can be computationally prohibitive and is often unnecessary. For this reason, coarse-grained models have been used successfully. However, most existing coarse-grained models use extremely simple potentials to represent the interactions within the coarse-grained structures and as a result, the dynamics obtained for the coarse-grained structures may not always be fully realistic. There is a gap between the quality of the dynamics of the coarse-grained structures given by all-atom models and that by coarse-grained models. In this work, we resolve an important question in protein dynamics computations--how can we efficiently construct coarse-grained models whose description of the dynamics of the coarse-grained structures remains as accurate as that given by all-atom models? Our method takes advantage of the sparseness of the Hessian matrix and achieves a high efficiency with a novel iterative matrix projection approach. The result is highly significant since it can provide descriptions of normal mode motions at an all-atom level of accuracy even for the largest biomolecular complexes. The application of our method to GroEL/GroES offers new insights into the mechanism of this biologically important chaperonin, such as that the conformational transitions of this protein complex in its functional cycle are even more strongly connected to the first few lowest frequency modes than with other coarse-grained models.

  4. Discrete Mathematics

    DEFF Research Database (Denmark)

    Sørensen, John Aasted

    2011-01-01

    The objectives of Discrete Mathematics (IDISM2) are: The introduction of the mathematics needed for analysis, design and verification of discrete systems, including the application within programming languages for computer systems. Having passed the IDISM2 course, the student will be able...... to accomplish the following: -Understand and apply formal representations in discrete mathematics. -Understand and apply formal representations in problems within discrete mathematics. -Understand methods for solving problems in discrete mathematics. -Apply methods for solving problems in discrete mathematics......; construct a finite state machine for a given application. Apply these concepts to new problems. The teaching in Discrete Mathematics is a combination of sessions with lectures and students solving problems, either manually or by using Matlab. Furthermore a selection of projects must be solved and handed...

  5. Path integral molecular dynamics combined with discrete-variable-representation approach: the effect of solvation structures on vibrational spectra of Cl 2 in helium clusters

    Science.gov (United States)

    Takayanagi, Toshiyuki; Shiga, Motoyuki

    2002-08-01

    The structures and vibrational frequencies of Cl 2-helium clusters have been studied using the path integral molecular dynamics method combined with the discrete-variable-representation approach. It is found that the Cl 2-helium clusters form clear shell structures comprised of rings around the Cl 2 bond. The vibrational frequencies calculated show a monotonically increasing red shift with an increase in cluster size. It can be concluded that the first solvation shell and its density around T-shaped configurations play the most important role in the observed frequency shifts.

  6. All-atom simulation study of protein PTH(1-34) by using the Wang-Landau sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung-Yeon [Korea National University of Transportation, Chungju (Korea, Republic of); Kwak, Woo-Seop [Chosun University, Gwangju (Korea, Republic of)

    2014-12-15

    We perform simulations of the N-terminal 34-residue protein fragment PTH(1-34), consisting of 581 atoms, of the 84-residue human parathyroid hormone by using the all-atom ECEPP/3 force field and the Wang-Landau sampling method. Through a massive high-performance computation, the density of states and the partition function Z(T), as a continuous function of T, are obtained for PTH(1-34). From the continuous partition function Z(T), the partition function zeros of PTH(1-34) are evaluated for the first time. From both the specific heat and the partition function zeros, two characteristic transition temperatures are obtained for the all-atom protein PTH(1-34). The higher transition temperature T{sub 1} and the lower transition temperature T{sub 2} of PTH(1-34) can be interpreted as the collapse temperature T{sub θ} and the folding temperature T{sub f} , respectively.

  7. Discrete Breathers

    CERN Document Server

    Flach, S

    1998-01-01

    Nonlinear classical Hamiltonian lattices exhibit generic solutions in the form of discrete breathers. These solutions are time-periodic and (typically exponentially) localized in space. The lattices exhibit discrete translational symmetry. Discrete breathers are not confined to certain lattice dimensions. Necessary ingredients for their occurence are the existence of upper bounds on the phonon spectrum (of small fluctuations around the groundstate) of the system as well as the nonlinearity in the differential equations. We will present existence proofs, formulate necessary existence conditions, and discuss structural stability of discrete breathers. The following results will be also discussed: the creation of breathers through tangent bifurcation of band edge plane waves; dynamical stability; details of the spatial decay; numerical methods of obtaining breathers; interaction of breathers with phonons and electrons; movability; influence of the lattice dimension on discrete breather properties; quantum lattic...

  8. Analysis of Ligand-Receptor Association and Intermediate Transfer Rates in Multienzyme Nanostructures with All-Atom Brownian Dynamics Simulations.

    Science.gov (United States)

    Roberts, Christopher C; Chang, Chia-En A

    2016-08-25

    We present the second-generation GeomBD Brownian dynamics software for determining interenzyme intermediate transfer rates and substrate association rates in biomolecular complexes. Substrate and intermediate association rates for a series of enzymes or biomolecules can be compared between the freely diffusing disorganized configuration and various colocalized or complexed arrangements for kinetic investigation of enhanced intermediate transfer. In addition, enzyme engineering techniques, such as synthetic protein conjugation, can be computationally modeled and analyzed to better understand changes in substrate association relative to native enzymes. Tools are provided to determine nonspecific ligand-receptor association residence times, and to visualize common sites of nonspecific association of substrates on receptor surfaces. To demonstrate features of the software, interenzyme intermediate substrate transfer rate constants are calculated and compared for all-atom models of DNA origami scaffold-bound bienzyme systems of glucose oxidase and horseradish peroxidase. Also, a DNA conjugated horseradish peroxidase enzyme was analyzed for its propensity to increase substrate association rates and substrate local residence times relative to the unmodified enzyme. We also demonstrate the rapid determination and visualization of common sites of nonspecific ligand-receptor association by using HIV-1 protease and an inhibitor, XK263. GeomBD2 accelerates simulations by precomputing van der Waals potential energy grids and electrostatic potential grid maps, and has a flexible and extensible support for all-atom and coarse-grained force fields. Simulation software is written in C++ and utilizes modern parallelization techniques for potential grid preparation and Brownian dynamics simulation processes. Analysis scripts, written in the Python scripting language, are provided for quantitative simulation analysis. GeomBD2 is applicable to the fields of biophysics, bioengineering

  9. Discrete Stein characterizations and discrete information distances

    CERN Document Server

    Ley, Christophe

    2012-01-01

    We construct two different Stein characterizations of discrete distributions and use these to provide a natural connection between Stein characterizations for discrete distributions and discrete information functionals.

  10. Discrete Mathematics

    DEFF Research Database (Denmark)

    Sørensen, John Aasted

    2010-01-01

    The introduction of the mathematics needed for analysis, design and verification of discrete systems, including applications within programming languages for computer systems. Course sessions and project work. Semester: Spring 2010 Ectent: 5 ects Class size: 18......The introduction of the mathematics needed for analysis, design and verification of discrete systems, including applications within programming languages for computer systems. Course sessions and project work. Semester: Spring 2010 Ectent: 5 ects Class size: 18...

  11. Discrete Mathematics

    DEFF Research Database (Denmark)

    Sørensen, John Aasted

    2010-01-01

    The introduction of the mathematics needed for analysis, design and verification of discrete systems, including applications within programming languages for computer systems. Course sessions and project work. Semester: Autumn 2010 Ectent: 5 ects Class size: 15......The introduction of the mathematics needed for analysis, design and verification of discrete systems, including applications within programming languages for computer systems. Course sessions and project work. Semester: Autumn 2010 Ectent: 5 ects Class size: 15...

  12. Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases.

    Science.gov (United States)

    Martínez-Santiago, Oscar; Millán-Cabrera, Reisel; Marrero-Ponce, Yovani; Barigye, Stephen J; Martínez-López, Yoan; Torrens, Francisco; Pérez-Giménez, Facundo

    2014-05-01

    This report presents a new mathematical method based on the concept of the derivative of a molecular graph (G) with respect to a given event (S) to codify chemical structure information. The derivate over each pair of atoms in the molecule is defined as ∂G/∂S(vi  , vj )=(fi -2fij +fj )/fij , where fi (or fj ) and fij are the individual frequency of atom i (or j) and the reciprocal frequency of the atoms i and j, respectively. These frequencies characterize the participation intensity of atom pairs in S. Here, the event space is composed of molecular sub-graphs which participate in the formation of the G skeleton that could be complete (representing all possible connected sub-graphs) or comprised of sub-graphs of certain orders or types or combinations of these. The atom level graph derivative index, Δi , is expressed as a linear combination of all atom pair derivatives that include the atomic nuclei i. Global [total or local (group or atom-type)] indices are obtained by applying the so called invariants over a vector of Δi values. The novel MDs are validated using a data set of 28 alkyl-alcohols and other benchmark data sets proposed by the International Academy of Mathematical Chemistry. Also, the boiling point for the alcohols, the adrenergic blocking activity of N,N-dimethyl-2-halo-phenethylamines and physicochemical properties of polychlorinated biphenyls and octanes are modeled. These models exhibit satisfactory predictive power compared with other 0-3D indices implemented successfully by other researchers. In addition, tendencies of the proposed indices are investigated using examples of various types of molecular structures, including chain-lengthening, branching, heteroatoms-content, and multiple bonds. On the other hand, the relation of atom-based derivative indices with (17) O NMR of a series of ethers and carbonyls reflects that the new MDs encode electronic, topological and steric information. Linear independence between the graph derivative

  13. Discrete dynamics versus analytic dynamics

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2014-01-01

    For discrete classical Molecular dynamics obtained by the “Verlet” algorithm (VA) with the time increment h there exists a shadow Hamiltonian H˜ with energy E˜(h) , for which the discrete particle positions lie on the analytic trajectories for H˜ . Here, we proof that there, independent...

  14. Effects of water models on binding affinity: evidence from all-atom simulation of binding of tamiflu to A/H5N1 neuraminidase.

    Science.gov (United States)

    Nguyen, Trang Truc; Viet, Man Hoang; Li, Mai Suan

    2014-01-01

    The influence of water models SPC, SPC/E, TIP3P, and TIP4P on ligand binding affinity is examined by calculating the binding free energy ΔG(bind) of oseltamivir carboxylate (Tamiflu) to the wild type of glycoprotein neuraminidase from the pandemic A/H5N1 virus. ΔG(bind) is estimated by the Molecular Mechanic-Poisson Boltzmann Surface Area method and all-atom simulations with different combinations of these aqueous models and four force fields AMBER99SB, CHARMM27, GROMOS96 43a1, and OPLS-AA/L. It is shown that there is no correlation between the binding free energy and the water density in the binding pocket in CHARMM. However, for three remaining force fields ΔG(bind) decays with increase of water density. SPC/E provides the lowest binding free energy for any force field, while the water effect is the most pronounced in CHARMM. In agreement with the popular GROMACS recommendation, the binding score obtained by combinations of AMBER-TIP3P, OPLS-TIP4P, and GROMOS-SPC is the most relevant to the experiments. For wild-type neuraminidase we have found that SPC is more suitable for CHARMM than TIP3P recommended by GROMACS for studying ligand binding. However, our study for three of its mutants reveals that TIP3P is presumably the best choice for CHARMM.

  15. All-atom structural models for complexes of insulin-like growth factors IGF1 and IGF2 with their cognate receptor.

    Science.gov (United States)

    Vashisth, Harish; Abrams, Cameron F

    2010-07-16

    Type 1 insulin-like growth factor receptor (IGF1R) is a membrane-spanning glycoprotein of the insulin receptor family that has been implicated in a variety of cancers. The key questions related to molecular mechanisms governing ligand recognition by IGF1R remain unanswered, partly due to the lack of testable structural models of apo or ligand-bound receptor complexes. Using a homology model of the IGF1R ectodomain IGF1RDeltabeta, we present the first experimentally consistent all-atom structural models of IGF1/IGF1RDeltabeta and IGF2/IGF1RDeltabeta complexes. Our explicit-solvent molecular dynamics (MD) simulation of apo-IGF1RDeltabeta shows that it displays asymmetric flexibility mechanisms that result in one of two binding pockets accessible to growth factors IGF1 and IGF2, as demonstrated via an MD-assisted Monte Carlo docking procedure. Our MD-generated ensemble of structures of apo and IGF1-bound IGF1RDeltabeta agrees reasonably well with published small-angle X-ray scattering data. We observe simultaneous contacts of each growth factor with sites 1 and 2 of IGF1R, suggesting cross-linking of receptor subunits. Our models provide direct evidence in favor of suggested electrostatic complementarity between the C-domain (IGF1) and the cysteine-rich domain (IGF1R). Our IGF1/IGF1RDeltabeta model provides structural bases for the observation that a single IGF1 molecule binds to IGF1RDeltabeta at low concentrations in small-angle X-ray scattering studies. We also suggest new possible structural bases for differences in the affinities of insulin, IGF1, and IGF2 for their noncognate receptors.

  16. Reproducible In-Silico Folding of a Four Helix 60 Amino Acid Protein in a Transferable All-Atom Forcefield

    Science.gov (United States)

    Schug, Alexander

    2005-03-01

    For predicting the protein tertiary structure one approach describes the native state of a protein as the global minimum of an appropiate free-energy forcefield. We have recently developed such a all-atom protein forcefield (PFF01). As major challenge remains the search for the global minimum for which we developed efficient methods. Using these we were able to predict the structure of helical proteins from different families ranging in size from 20 to 60 amino acids starting with random configurations. For the four helix 60 amino acid protein Bacterial Ribosomal Protein L20 (pdb code: 1GYZ) we used a simple client-master model for distributed computing. Starting from a set of random structures three phases of different folding simulations refined this set to a final one with 50 configurations. During this process the amount of native-like structures increased strongly. Six out of the ten structures best in energy approached the native structure within 5 åbackbone rmsd. The conformation with the lowest energy had a backbone rmsd value of 4.6 åtherefore correctly predicting the tertiary structure of 1GYZ.ReferencesA. Schug et al, Phys. Rev. Letters, 91:158102, 2003A. Schug et al, J. Am. Chem. Soc. (in press), 2004

  17. Discrete Chaos

    CERN Document Server

    Waelbroeck, H

    1999-01-01

    We propose a theory of deterministic chaos for discrete systems, based on their representations in symbolic history spaces Ømega. These are spaces of semi-infinite sequences, as the one-sided shift spaces, but endowed with a more general topology which we call a semicausal topology. We show that define metrical properties, including the correlation dimension of the attractor. Examples are considered: Asymmetric neural networks and random cellular automata are not chaotic. A neural network model with memory, on the other hand, does appear to be an example of discrete chaos.

  18. Discrete mechanics

    CERN Document Server

    Caltagirone, Jean-Paul

    2014-01-01

    This book presents the fundamental principles of mechanics to re-establish the equations of Discrete Mechanics. It introduces physics and thermodynamics associated to the physical modeling.  The development and the complementarity of sciences lead to review today the old concepts that were the basis for the development of continuum mechanics. The differential geometry is used to review the conservation laws of mechanics. For instance, this formalism requires a different location of vector and scalar quantities in space. The equations of Discrete Mechanics form a system of equations where the H

  19. Territorial discretion

    Directory of Open Access Journals (Sweden)

    Augusto Hernández Vidal

    2011-12-01

    Full Text Available In order to strengthen the concept of municipal autonomy, this essay proposes an extensive interpretation of administrative discretion. Discretion is the exercise of free judgment given by law to authorities for performing official acts. This legislative technique seems to be suitable whenever the legislative is intended to legislate over the essential core of municipal autonomy. This way, an eventual abuse of that autonomy could be avoided, for the disproportional restriction of the local faculty to oversee the local issues. This alternative is presented as a tool to provide with dynamism the performing of administrative activities as well, aiming to assimilate public administration new practices.

  20. Structural aesthetics in molecular nanoscience: a unique Ni26 cluster with a 'rabbit-face' topology and a discrete Ni18 'molecular chain'.

    Science.gov (United States)

    Athanasopoulou, Angeliki A; Pilkington, Melanie; Raptopoulou, Catherine P; Escuer, Albert; Stamatatos, Theocharis C

    2014-12-11

    The use of a previously unexplored Schiff-base ligand in Ni(II) carboxylate chemistry has afforded a Ni26 cluster with a record nuclearity that crystallizes with a unique 'rabbit-face'-like topology, and a Ni18 compound that adopts an unusual 'molecular chain' structure.

  1. Discrete Mathematics

    DEFF Research Database (Denmark)

    Sørensen, John Aasted

    2011-01-01

    examples on regular languages. Apply these concepts to new problems. Finite state machines: Define a finite state machine as a 6-tuble; describe simple finite state machines by tables and graphs; pattern recognition by finite state machines; minimizing the number of states in a finite state machine......The objectives of Discrete Mathematics (IDISM2) are: The introduction of the mathematics needed for analysis, design and verification of discrete systems, including the application within programming languages for computer systems. Having passed the IDISM2 course, the student will be able...... of natural numbers. Apply these concepts to new problems. Division and factorizing: Define a prime number and apply Euclid´s algorithm for factorizing an integer. Regular languages: Define a language from the elements of a set; define a regular language; form strings from a regular language; construct...

  2. All-atom structural models of insulin binding to the insulin receptor in the presence of a tandem hormone-binding element.

    Science.gov (United States)

    Vashisth, Harish; Abrams, Cameron F

    2013-06-01

    Insulin regulates blood glucose levels in higher organisms by binding to and activating insulin receptor (IR), a constitutively homodimeric glycoprotein of the receptor tyrosine kinase (RTK) superfamily. Therapeutic efforts in treating diabetes have been significantly impeded by the absence of structural information on the activated form of the insulin/IR complex. Mutagenesis and photo-crosslinking experiments and structural information on insulin and apo-IR strongly suggest that the dual-chain insulin molecule, unlike the related single-chain insulin-like growth factors, binds to IR in a very different conformation than what is displayed in storage forms of the hormone. In particular, hydrophobic residues buried in the core of the folded insulin molecule engage the receptor. There is also the possibility of plasticity in the receptor structure based on these data, which may in part be due to rearrangement of the so-called CT-peptide, a tandem hormone-binding element of IR. These possibilities provide opportunity for large-scale molecular modeling to contribute to our understanding of this system. Using various atomistic simulation approaches, we have constructed all-atom structural models of hormone/receptor complexes in the presence of CT in its crystallographic position and a thermodynamically favorable displaced position. In the "displaced-CT" complex, many more insulin-receptor contacts suggested by experiments are satisfied, and our simulations also suggest that R-insulin potentially represents the receptor-bound form of hormone. The results presented in this work have further implications for the design of receptor-specific agonists/antagonists.

  3. Discrete optimization

    CERN Document Server

    Parker, R Gary

    1988-01-01

    This book treats the fundamental issues and algorithmic strategies emerging as the core of the discipline of discrete optimization in a comprehensive and rigorous fashion. Following an introductory chapter on computational complexity, the basic algorithmic results for the two major models of polynomial algorithms are introduced--models using matroids and linear programming. Further chapters treat the major non-polynomial algorithms: branch-and-bound and cutting planes. The text concludes with a chapter on heuristic algorithms.Several appendixes are included which review the fundamental ideas o

  4. Discrete transforms

    CERN Document Server

    Firth, Jean M

    1992-01-01

    The analysis of signals and systems using transform methods is a very important aspect of the examination of processes and problems in an increasingly wide range of applications. Whereas the initial impetus in the development of methods appropriate for handling discrete sets of data occurred mainly in an electrical engineering context (for example in the design of digital filters), the same techniques are in use in such disciplines as cardiology, optics, speech analysis and management, as well as in other branches of science and engineering. This text is aimed at a readership whose mathematical background includes some acquaintance with complex numbers, linear differen­ tial equations, matrix algebra, and series. Specifically, a familiarity with Fourier series (in trigonometric and exponential forms) is assumed, and an exposure to the concept of a continuous integral transform is desirable. Such a background can be expected, for example, on completion of the first year of a science or engineering degree cour...

  5. In Silico Folding of a Three Helix Protein and Characterization of Its Free-Energy Landscape in an All-Atom Force Field

    Science.gov (United States)

    Herges, T.; Wenzel, W.

    2005-01-01

    We report the reproducible first-principles folding of the 40 amino-acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy force field. Six of 20 simulations using an adapted basin-hopping method converged to better than 3Å backbone rms deviation to the experimental structure. Using over 60 000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.

  6. In-silico folding of a three helix protein and characterization of its free-energy landscape in an all-atom forcefield

    CERN Document Server

    Herges, T

    2003-01-01

    We report the reproducible first-principles folding of the 40 amino acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy forcefield. Six of twenty simulations using an adapted basin-hopping method converged to better than 3 \\AA backbone RMS deviation to the experimental structure. Using over 60,000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.

  7. Discretization of topological spaces

    OpenAIRE

    Amini, Massoud; Golestani, Nasser

    2014-01-01

    There are several compactification procedures in topology, but there is only one standard discretization, namely, replacing the original topology with the discrete topology. We give a notion of discretization which is dual (in categorical sense) to compactification and give examples of discretizations. Especially, a discretization functor from the category of $\\alpha$-scattered Stonean spaces to the category of discrete spaces is constructed which is the converse of the Stone-\\v{C}ech compact...

  8. Ensemble simulations with discrete classical dynamics

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2013-01-01

    For discrete classical Molecular dynamics (MD) obtained by the "Verlet" algorithm (VA) with the time increment $h$ there exist a shadow Hamiltonian $\\tilde{H}$ with energy $\\tilde{E}(h)$, for which the discrete particle positions lie on the analytic trajectories for $\\tilde{H}$. $\\tilde...

  9. Discrete Curvatures and Discrete Minimal Surfaces

    KAUST Repository

    Sun, Xiang

    2012-06-01

    This thesis presents an overview of some approaches to compute Gaussian and mean curvature on discrete surfaces and discusses discrete minimal surfaces. The variety of applications of differential geometry in visualization and shape design leads to great interest in studying discrete surfaces. With the rich smooth surface theory in hand, one would hope that this elegant theory can still be applied to the discrete counter part. Such a generalization, however, is not always successful. While discrete surfaces have the advantage of being finite dimensional, thus easier to treat, their geometric properties such as curvatures are not well defined in the classical sense. Furthermore, the powerful calculus tool can hardly be applied. The methods in this thesis, including angular defect formula, cotangent formula, parallel meshes, relative geometry etc. are approaches based on offset meshes or generalized offset meshes. As an important application, we discuss discrete minimal surfaces and discrete Koenigs meshes.

  10. All-Atom Molecular-Level Computational Analyses of Polyurea/Fused-Silica Interfacial Decohesion Caused by Impinging Tensile Stress-Waves

    Science.gov (United States)

    2014-01-01

    Interfacial decohesion, Reactive forcefields Paper type Research paper International Journal of Structural Integrity Vol. 5 No. 4, 2014 pp. 339-367 © Emerald ...interaction was conducted to provide additional insight into the outcome of the stress-wave/interface interactions. 4. Results and discussion The main emphasis

  11. Coulombic free energy and salt ion association per phosphate of all-atom models of DNA oligomer: dependence on oligomer size.

    Science.gov (United States)

    Shkel, Irina A; Record, M Thomas

    2012-08-23

    We investigate how the coulombic Gibbs free energy and salt ion association per phosphate charge of DNA oligomers vary with oligomer size (i.e. number of charged residues ∣ZD∣) at 0.15 M univalent salt by non-linear Poisson Boltzmann (NLPB) analysis of all-atom DNA models. Calculations of these quantities ([Formula: see text], [Formula: see text]) are performed for short and long double-stranded (ds) and single-stranded (ss) DNA oligomers, ranging from 4 to 118 phosphates (ds) and from 2 to 59 phosphates (ss). Behaviors of [Formula: see text] and [Formula: see text] as functions of ∣ZD∣ provide a measure of the range of the coulombic end effect and determine the size of an oligomer at which an interior region with the properties (per charge) of the infinite-length polyelectrolyte first appears. This size (10-11 phosphates at each end for ds DNA and 6-9 for ss DNA at 0.15 M salt) is in close agreement with values obtained previously by Monte Carlo and NLPB calculations for cylindrical models of polyions, and by analysis of binding of oligocations to DNA oligomers. Differences in [Formula: see text] and in [Formula: see text] between ss and ds DNA are used to predict effects of oligomeric size and salt concentration on duplex stability in the vicinity of 0.15 M salt. Results of all-atom calculations are compared with results of less structurally detailed models and with experimental data.

  12. Groupoids, Discrete Mechanics, and Discrete Variation

    Institute of Scientific and Technical Information of China (English)

    GUO Jia-Feng; JIA Xiao-Yu; WU Ke; ZHAO Wei-Zhong

    2008-01-01

    After introducing some of the basic definitions and results from the theory of groupoid and Lie algebroid,we investigate the discrete Lagrangian mechanics from the viewpoint of groupoid theory and give the connection between groupoids variation and the methods of the first and second discrete variational principles.

  13. On discrete cosine transform

    CERN Document Server

    Zhou, Jianqin

    2011-01-01

    The discrete cosine transform (DCT), introduced by Ahmed, Natarajan and Rao, has been used in many applications of digital signal processing, data compression and information hiding. There are four types of the discrete cosine transform. In simulating the discrete cosine transform, we propose a generalized discrete cosine transform with three parameters, and prove its orthogonality for some new cases. A new type of discrete cosine transform is proposed and its orthogonality is proved. Finally, we propose a generalized discrete W transform with three parameters, and prove its orthogonality for some new cases.

  14. Mimetic discretization methods

    CERN Document Server

    Castillo, Jose E

    2013-01-01

    To help solve physical and engineering problems, mimetic or compatible algebraic discretization methods employ discrete constructs to mimic the continuous identities and theorems found in vector calculus. Mimetic Discretization Methods focuses on the recent mimetic discretization method co-developed by the first author. Based on the Castillo-Grone operators, this simple mimetic discretization method is invariably valid for spatial dimensions no greater than three. The book also presents a numerical method for obtaining corresponding discrete operators that mimic the continuum differential and

  15. Discrete mathematics, discrete physics and numerical methods

    Directory of Open Access Journals (Sweden)

    Felice Iavernaro

    2007-12-01

    Full Text Available Discrete mathematics has been neglected for a long time. It has been put in the shade by the striking success of continuous mathematics in the last two centuries, mainly because continuous models in physics proved very reliable, but also because of the greater difficulty in dealing with it. This perspective has been rapidly changing in the last years owing to the needs of the numerical analysis and, more recently, of the so called discrete physics. In this paper, starting from some sentences of Fichera about discrete and continuous world, we shall present some considerations about discrete phenomena which arise when designing numerical methods or discrete models for some classical physical problems.

  16. Discrete Wigner function dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Klimov, A B; Munoz, C [Departamento de Fisica, Universidad de Guadalajara, Revolucion 1500, 44410, Guadalajara, Jalisco (Mexico)

    2005-12-01

    We study the evolution of the discrete Wigner function for prime and the power of prime dimensions using the discrete version of the star-product operation. Exact and semiclassical dynamics in the limit of large dimensions are considered.

  17. An all-atom model of the chromatin fiber containing linker histones reveals a versatile structure tuned by the nucleosomal repeat length.

    Directory of Open Access Journals (Sweden)

    Hua Wong

    Full Text Available In the nucleus of eukaryotic cells, histone proteins organize the linear genome into a functional and hierarchical architecture. In this paper, we use the crystal structures of the nucleosome core particle, B-DNA and the globular domain of H5 linker histone to build the first all-atom model of compact chromatin fibers. In this 3D jigsaw puzzle, DNA bending is achieved by solving an inverse kinematics problem. Our model is based on recent electron microscopy measurements of reconstituted fiber dimensions. Strikingly, we find that the chromatin fiber containing linker histones is a polymorphic structure. We show that different fiber conformations are obtained by tuning the linker histone orientation at the nucleosomes entry/exit according to the nucleosomal repeat length. We propose that the observed in vivo quantization of nucleosomal repeat length could reflect nature's ability to use the DNA molecule's helical geometry in order to give chromatin versatile topological and mechanical properties.

  18. Discrete Noether Currents

    CERN Document Server

    Seidl, Gerhart

    2014-01-01

    We present a simple generalization of Noether's theorem for discrete symmetries in relativistic continuum field theories. We calculate explicitly the conserved current for several discrete spacetime and internal symmetries. In addition, we formulate an analogue of the Ward-Takahashi identity for the Noether current associated with a discrete symmetry.

  19. An Estimation Method of a Constitutive-law for the Rod Model of DNA using Discrete-Structure Simulations

    CERN Document Server

    Hinkle, Adam R; Palanthandalam-Madapusi, Harish J

    2009-01-01

    The continuum-rod model has emerged as an efficient tool to describe the long-length-scale structural-deformations of DNA which are critical to understanding the nature of many biological processes such as gene expression. However, a significant challenge in continuum-mechanics-based modeling of DNA is to estimate its constitutive law, which follows from its interatomic bond-stiffness. Experiments and all-atom molecular dynamics (MD) simulations have suggested that the constitutive law is nonlinear and non-homogeneous (sequence-dependent) along the length of DNA. In this paper, we present an estimation method and a validation study using discrete-structure simulations. We consider a simple cantilever-rod with an artificially constructed, discrete lattice-structure which gives rise to a constitutive law. Large deformations are then simulated. An effective constitutive-law is estimated from these deformations using inverse methods. Finally, we test the estimated law by employing it in the continuum rod-model an...

  20. C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table.

    Science.gov (United States)

    Gould, Tim; Bučko, Tomáš

    2016-08-09

    Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (30% errors) in a small fraction of cases.

  1. Structural features of small benzene clusters (C6H6)n (n ≤ 30) as investigated with the all-atom OPLS potential.

    Science.gov (United States)

    Takeuchi, Hiroshi

    2012-10-18

    The structures of the simplest aromatic clusters, benzene clusters (C(6)H(6))(n), are not well elucidated. In the present study, benzene clusters (C(6)H(6))(n) (n ≤ 30) were investigated with the all-atom optimized parameters for liquid simulation (OPLS) potential. The global minima and low-lying minima of the benzene clusters were searched with the heuristic method combined with geometrical perturbations. The structural features and growth sequence of the clusters were examined by carrying out local structure analyses and structural similarity evaluation with rotational constants. Because of the anisotropic interaction between the benzene molecules, the local structures consisting of 13 molecules are considerably deviated from regular icosahedron, and the geometries of some of the clusters are inconsistent with the shapes constructed by the interior molecules. The distribution of the angle between the lines normal to two neighboring benzene rings is anisotropic in the clusters, whereas that in the liquid benzene is nearly isotropic. The geometries and energies of the low-lying configurations and the saddle points between them suggest that most of the configurations previously detected in supersonic expansions take different orientations for one to four neighboring molecules.

  2. $C_6$ coefficients and dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table

    CERN Document Server

    Gould, Tim

    2016-01-01

    Using time-dependent density functional theory (tdDFT) with exchange kernels we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ns in rows 1-6 of the periodic table. These are then integrated over frequency to produce $C_6$ coefficients. Results are presented under different models: straight tdDFT calculations using two different kernels, "benchmark" tdDFT calculations corrected by more accurate quantum chemical and experimental data, and "benchmark" tdDFT with frozen orbital anions. Parametrisations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, $C_{6,XY}\\propto [\\alpha_X(0)\\alpha_Y(0)]^{0.73}$ is found between $C_6$ coefficients and static polarizabilities $\\alpha(0)$. The relationship $C_{6,XY}=2C_{6,X}C_{6,Y}/[\\alpha_X/\\alpha_YC_{6,Y}+\\alpha_Y/\\alpha_XC_{6,X}]$ is tested and found to work well ($30$\\% errors) in a small fraction of cases.

  3. Electron-phonon coupling in Ba sub 0. 6 K sub 0. 4 BiO sub 3 by discretized quantum path integral molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C.Y. (Dept. of Physics, Univ. of Arizona, Tucson (United States)); Deymier, P.A. (Dept. of Materials Science and Engineering, Univ. of Arizona, Tucson (United States))

    1992-01-01

    We calculated the electron-phonon interaction energy and estimated the electron-phonon coupling constant in Ba{sub 0.6}K{sub 0.4}BiO{sub 3} using a quantum path integral molecular dynamics. We determined the electron-phonon coupling constant at room temperature to be about 1.34. (orig.).

  4. Statistical discrete geometry

    CERN Document Server

    Ariwahjoedi, Seramika; Kosasih, Jusak Sali; Rovelli, Carlo; Zen, Freddy Permana

    2016-01-01

    Following our earlier work, we construct statistical discrete geometry by applying statistical mechanics to discrete (Regge) gravity. We propose a coarse-graining method for discrete geometry under the assumptions of atomism and background independence. To maintain these assumptions, restrictions are given to the theory by introducing cut-offs, both in ultraviolet and infrared regime. Having a well-defined statistical picture of discrete Regge geometry, we take the infinite degrees of freedom (large n) limit. We argue that the correct limit consistent with the restrictions and the background independence concept is not the continuum limit of statistical mechanics, but the thermodynamical limit.

  5. Discrete mathematics, discrete physics and numerical methods

    OpenAIRE

    Felice Iavernaro; Donato Trigiante

    2007-01-01

    Discrete mathematics has been neglected for a long time. It has been put in the shade by the striking success of continuous mathematics in the last two centuries, mainly because continuous models in physics proved very reliable, but also because of the greater difficulty in dealing with it. This perspective has been rapidly changing in the last years owing to the needs of the numerical analysis and, more recently, of the so called discrete physics. In this paper, starting from some sentences o...

  6. Finite Discrete Gabor Analysis

    DEFF Research Database (Denmark)

    Søndergaard, Peter Lempel

    2007-01-01

    on the real line to be well approximated by finite and discrete Gabor frames. This method of approximation is especially attractive because efficient numerical methods exists for doing computations with finite, discrete Gabor systems. This thesis presents new algorithms for the efficient computation of finite...

  7. Discrete Mathematics Re "Tooled."

    Science.gov (United States)

    Grassl, Richard M.; Mingus, Tabitha T. Y.

    1999-01-01

    Indicates the importance of teaching discrete mathematics. Describes how the use of technology can enhance the teaching and learning of discrete mathematics. Explorations using Excel, Derive, and the TI-92 proved how preservice and inservice teachers experienced a new dimension in problem solving and discovery. (ASK)

  8. Discrete Quantum Mechanics

    CERN Document Server

    Chang, Lay Nam; Minic, Djordje; Takeuchi, Tatsu

    2012-01-01

    We construct a discrete quantum mechanics using a vector space over the Galois field GF(q). We find that the correlations in our model do not violate the Clauser-Horne-Shimony-Holt (CHSH) version of Bell's inequality, despite the fact that the predictions of this discrete quantum mechanics cannot be reproduced with any hidden variable theory.

  9. Discrete Control Systems

    CERN Document Server

    Lee, Taeyoung; McClamroch, N Harris

    2007-01-01

    Discrete control systems, as considered here, refer to the control theory of discrete-time Lagrangian or Hamiltonian systems. These discrete-time models are based on a discrete variational principle, and are part of the broader field of geometric integration. Geometric integrators are numerical integration methods that preserve geometric properties of continuous systems, such as conservation of the symplectic form, momentum, and energy. They also guarantee that the discrete flow remains on the manifold on which the continuous system evolves, an important property in the case of rigid-body dynamics. In nonlinear control, one typically relies on differential geometric and dynamical systems techniques to prove properties such as stability, controllability, and optimality. More generally, the geometric structure of such systems plays a critical role in the nonlinear analysis of the corresponding control problems. Despite the critical role of geometry and mechanics in the analysis of nonlinear control systems, non...

  10. Discrete Element Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Morris, J; Johnson, S

    2007-12-03

    The Distinct Element Method (also frequently referred to as the Discrete Element Method) (DEM) is a Lagrangian numerical technique where the computational domain consists of discrete solid elements which interact via compliant contacts. This can be contrasted with Finite Element Methods where the computational domain is assumed to represent a continuum (although many modern implementations of the FEM can accommodate some Distinct Element capabilities). Often the terms Discrete Element Method and Distinct Element Method are used interchangeably in the literature, although Cundall and Hart (1992) suggested that Discrete Element Methods should be a more inclusive term covering Distinct Element Methods, Displacement Discontinuity Analysis and Modal Methods. In this work, DEM specifically refers to the Distinct Element Method, where the discrete elements interact via compliant contacts, in contrast with Displacement Discontinuity Analysis where the contacts are rigid and all compliance is taken up by the adjacent intact material.

  11. Discrete control systems

    CERN Document Server

    Okuyama, Yoshifumi

    2014-01-01

    Discrete Control Systems establishes a basis for the analysis and design of discretized/quantized control systemsfor continuous physical systems. Beginning with the necessary mathematical foundations and system-model descriptions, the text moves on to derive a robust stability condition. To keep a practical perspective on the uncertain physical systems considered, most of the methods treated are carried out in the frequency domain. As part of the design procedure, modified Nyquist–Hall and Nichols diagrams are presented and discretized proportional–integral–derivative control schemes are reconsidered. Schemes for model-reference feedback and discrete-type observers are proposed. Although single-loop feedback systems form the core of the text, some consideration is given to multiple loops and nonlinearities. The robust control performance and stability of interval systems (with multiple uncertainties) are outlined. Finally, the monograph describes the relationship between feedback-control and discrete ev...

  12. Continuity in Discrete Sets

    CERN Document Server

    Burgin, Mark

    2010-01-01

    Continuous models used in physics and other areas of mathematics applications become discrete when they are computerized, e.g., utilized for computations. Besides, computers are controlling processes in discrete spaces, such as films and television programs. At the same time, continuous models that are in the background of discrete representations use mathematical technology developed for continuous media. The most important example of such a technology is calculus, which is so useful in physics and other sciences. The main goal of this paper is to synthesize continuous features and powerful technology of the classical calculus with the discrete approach of numerical mathematics and computational physics. To do this, we further develop the theory of fuzzy continuous functions and apply this theory to functions defined on discrete sets. The main interest is the classical Intermediate Value theorem. Although the result of this theorem is completely based on continuity, utilization of a relaxed version of contin...

  13. Identifying native-like protein structures with scoring functions based on all-atom ECEPP force fields, implicit solvent models and structure relaxation.

    Science.gov (United States)

    Arnautova, Yelena A; Vorobjev, Yury N; Vila, Jorge A; Scheraga, Harold A

    2009-10-01

    Availability of energy functions which can discriminate native-like from non-native protein conformations is crucial for theoretical protein structure prediction and refinement of low-resolution protein models. This article reports the results of benchmark tests for scoring functions based on two all-atom ECEPP force fields, that is, ECEPP/3 and ECEPP05, and two implicit solvent models for a large set of protein decoys. The following three scoring functions are considered: (i) ECEPP05 plus a solvent-accessible surface area model with the parameters optimized with a set of protein decoys (ECEPP05/SA); (ii) ECEPP/3 plus the solvent-accessible surface area model of Ooi et al. (Proc Natl Acad Sci USA 1987;84:3086-3090) (ECEPP3/OONS); and (iii) ECEPP05 plus an implicit solvent model based on a solution of the Poisson equation with an optimized Fast Adaptive Multigrid Boundary Element (FAMBEpH) method (ECEPP05/FAMBEpH). Short Monte Carlo-with-Minimization (MCM) simulations, following local energy minimization, are used as a scoring method with ECEPP05/SA and ECEPP3/OONS potentials, whereas energy calculation is used with ECEPP05/FAMBEpH. The performance of each scoring function is evaluated by examining its ability to distinguish between native-like and non-native protein structures. The results of the tests show that the new ECEPP05/SA scoring function represents a significant improvement over the earlier ECEPP3/OONS version of the force field. Thus, it is able to rank native-like structures with C(alpha) root-mean-square-deviations below 3.5 A as lowest-energy conformations for 76% and within the top 10 for 87% of the proteins tested, compared with 69 and 80%, respectively, for ECEPP3/OONS. The use of the FAMBEpH solvation model, which provides a more accurate description of the protein-solvent interactions, improves the discriminative ability of the scoring function to 89%. All failed tests in which the native-like structures cannot be discriminated as those with low

  14. Torus Bifurcation Under Discretization

    Institute of Scientific and Technical Information of China (English)

    邹永魁; 黄明游

    2002-01-01

    Parameterized dynamical systems with a simple zero eigenvalue and a couple of purely imaginary eigenvalues are considered. It is proved that this type of eigen-structure leads to torns bifurcation under certain nondegenerate conditions. We show that the discrete systems, obtained by discretizing the ODEs using symmetric, eigen-structure preserving schemes, inherit the similar torus bifurcation properties. Fredholm theory in Banach spaces is applied to obtain the global torns bifurcation. Our results complement those on the study of discretization effects of global bifurcation.

  15. Discrete density of states

    Science.gov (United States)

    Aydin, Alhun; Sisman, Altug

    2016-03-01

    By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic.

  16. Pearls of Discrete Mathematics

    CERN Document Server

    Erickson, Martin

    2009-01-01

    Presents methods for solving counting problems and other types of problems that involve discrete structures. This work illustrates the relationship of these structures to algebra, geometry, number theory and combinatorics. It addresses topics such as information and game theories

  17. Discrete fractional calculus

    CERN Document Server

    Goodrich, Christopher

    2015-01-01

    This text provides the first comprehensive treatment of the discrete fractional calculus. Experienced researchers will find the text useful as a reference for discrete fractional calculus and topics of current interest. Students who are interested in learning about discrete fractional calculus will find this text to provide a useful starting point. Several exercises are offered at the end of each chapter and select answers have been provided at the end of the book. The presentation of the content is designed to give ample flexibility for potential use in a myriad of courses and for independent study. The novel approach taken by the authors includes a simultaneous treatment of the fractional- and integer-order difference calculus (on a variety of time scales, including both the usual forward and backwards difference operators). The reader will acquire a solid foundation in the classical topics of the discrete calculus while being introduced to exciting recent developments, bringing them to the frontiers of the...

  18. The Discrete Wavelet Transform

    Science.gov (United States)

    1991-06-01

    focuses on bringing together two separately motivated implementations of the wavelet transform , the algorithm a trous and Mallat’s multiresolution...decomposition. These algorithms are special cases of a single filter bank structure, the discrete wavelet transform , the behavior of which is governed by...nonorthogonal multiresolution algorithm for which the discrete wavelet transform is exact. Moreover, we show that the commonly used Lagrange a trous

  19. Discrete computational structures

    CERN Document Server

    Korfhage, Robert R

    1974-01-01

    Discrete Computational Structures describes discrete mathematical concepts that are important to computing, covering necessary mathematical fundamentals, computer representation of sets, graph theory, storage minimization, and bandwidth. The book also explains conceptual framework (Gorn trees, searching, subroutines) and directed graphs (flowcharts, critical paths, information network). The text discusses algebra particularly as it applies to concentrates on semigroups, groups, lattices, propositional calculus, including a new tabular method of Boolean function minimization. The text emphasize

  20. Trypanosoma cruzi Discret Typing Units (TcII and TcVI) in samples of patients from two municipalities of the Jequitinhonha Valley, MG, Brazil, using two molecular typing strategies.

    Science.gov (United States)

    de Oliveira, Maykon Tavares; de Assis, Girley Francisco Machado; Oliveira e Silva, Jaquelline Carla Valamiel; Machado, Evandro Marques Menezes; da Silva, Glenda Nicioli; Veloso, Vanja Maria; Macedo, Andrea Mara; Martins, Helen Rodrigues; de Lana, Marta

    2015-10-31

    Trypanosoma cruzi is classified into six discrete taxonomic units (DTUs). For this classification, different biological markers and classification criteria have been used. The objective was to identify the genetic profile of T. cruzi samples isolated from patients of two municipalities of Jequitinhonha Valley, MG, Brazil. Molecular characterization was performed using two different criteria for T. cruzi typing to characterize 63 T. cruzi samples isolated from chronic Chagas disease patients. The characterizations followed two distinct methodologies. Additionally, the RAPD technique was used to evaluate the existence of genetic intragroup variability. The first methodology identified 89% of the samples as TcII, but it was not possible to define the genetic identity of seven isolates. The results obtained with the second methodology corroborated the classification as TcII of the same samples and defined the classification of the other seven as TcVI. RAPD analysis showed lower intra-group variability in TcII. The results confirmed the preliminary data obtained in other municipalities of the Jequitinhonha Valley, showing a predominance of TcII, similar to that verified in northeast/south axis of Brazil and the first detection of TcVI in the study region. The second protocol was more simple and reliable to identify samples of hybrid character.

  1. The Effect of Cholesterol on Short- and Long-Chain Monounsaturated Lipid Bilayers as Determined by Molecular Dynamics Simulations and X-Ray Scattering

    National Research Council Canada - National Science Library

    Kučerka, Norbert; Perlmutter, Jason D; Pan, Jianjun; Tristram-Nagle, Stephanie; Katsaras, John; Sachs, Jonathan N

    2008-01-01

    ...) monounsaturated phospholipids. Bilayer structural information is derived from all-atom molecular dynamics simulations, which are validated via direct comparison to x-ray scattering experiments...

  2. Discrete-Event Simulation

    Directory of Open Access Journals (Sweden)

    Prateek Sharma

    2015-04-01

    Full Text Available Abstract Simulation can be regarded as the emulation of the behavior of a real-world system over an interval of time. The process of simulation relies upon the generation of the history of a system and then analyzing that history to predict the outcome and improve the working of real systems. Simulations can be of various kinds but the topic of interest here is one of the most important kind of simulation which is Discrete-Event Simulation which models the system as a discrete sequence of events in time. So this paper aims at introducing about Discrete-Event Simulation and analyzing how it is beneficial to the real world systems.

  3. Discrete Anderson Speckle

    CERN Document Server

    Kondakci, H Esat; Saleh, Bahaa E A

    2016-01-01

    When a disordered array of coupled waveguides is illuminated with an extended coherent optical field, discrete speckle develops: partially coherent light with a granular intensity distribution on the lattice sites. The same paradigm applies to a variety of other settings in photonics, such as imperfectly coupled resonators or fibers with randomly coupled cores. Through numerical simulations and analytical modeling, we uncover a set of surprising features that characterize discrete speckle in one- and two-dimensional lattices known to exhibit transverse Anderson localization. Firstly, the fingerprint of localization is embedded in the fluctuations of the discrete speckle and is revealed in the narrowing of the spatial coherence function. Secondly, the transverse coherence length (or speckle grain size) is frozen during propagation. Thirdly, the axial coherence depth is independent of the axial position, thereby resulting in a coherence voxel of fixed volume independently of position. We take these unique featu...

  4. Discrete systems and integrability

    CERN Document Server

    Hietarinta, J; Nijhoff, F W

    2016-01-01

    This first introductory text to discrete integrable systems introduces key notions of integrability from the vantage point of discrete systems, also making connections with the continuous theory where relevant. While treating the material at an elementary level, the book also highlights many recent developments. Topics include: Darboux and Bäcklund transformations; difference equations and special functions; multidimensional consistency of integrable lattice equations; associated linear problems (Lax pairs); connections with Padé approximants and convergence algorithms; singularities and geometry; Hirota's bilinear formalism for lattices; intriguing properties of discrete Painlevé equations; and the novel theory of Lagrangian multiforms. The book builds the material in an organic way, emphasizing interconnections between the various approaches, while the exposition is mostly done through explicit computations on key examples. Written by respected experts in the field, the numerous exercises and the thoroug...

  5. Discrete Classical Electromagnetic Fields

    CERN Document Server

    De Souza, M M

    1997-01-01

    The classical electromagnetic field of a spinless point electron is described in a formalism with extended causality by discrete finite transverse point-vector fields with discrete and localized point interactions. These fields are taken as a classical representation of photons, ``classical photons". They are all transversal photons; there are no scalar nor longitudinal photons as these are definitely eliminated by the gauge condition. The angular distribution of emitted photons coincides with the directions of maximum emission in the standard formalism. The Maxwell formalism and its standard field are retrieved by the replacement of these discrete fields by their space-time averages, and in this process scalar and longitudinal photons are necessarily created and added. Divergences and singularities are by-products of this averaging process. This formalism enlighten the meaning and the origin of the non-physical photons, the ones that violate the Lorentz condition in manifestly covariant quantization methods.

  6. Introductory discrete mathematics

    CERN Document Server

    Balakrishnan, V K

    2010-01-01

    This concise text offers an introduction to discrete mathematics for undergraduate students in computer science and mathematics. Mathematics educators consider it vital that their students be exposed to a course in discrete methods that introduces them to combinatorial mathematics and to algebraic and logical structures focusing on the interplay between computer science and mathematics. The present volume emphasizes combinatorics, graph theory with applications to some stand network optimization problems, and algorithms to solve these problems.Chapters 0-3 cover fundamental operations involv

  7. Discrete breathers in crystals

    Science.gov (United States)

    Dmitriev, S. V.; Korznikova, E. A.; Baimova, Yu A.; Velarde, M. G.

    2016-05-01

    It is well known that periodic discrete defect-containing systems, in addition to traveling waves, support vibrational defect-localized modes. It turned out that if a periodic discrete system is nonlinear, it can support spatially localized vibrational modes as exact solutions even in the absence of defects. Since the nodes of the system are all on equal footing, it is only through the special choice of initial conditions that a group of nodes can be found on which such a mode, called a discrete breather (DB), will be excited. The DB frequency must be outside the frequency range of the small-amplitude traveling waves. Not resonating with and expending no energy on the excitation of traveling waves, a DB can theoretically conserve its vibrational energy forever provided no thermal vibrations or other perturbations are present. Crystals are nonlinear discrete systems, and the discovery in them of DBs was only a matter of time. It is well known that periodic discrete defect-containing systems support both traveling waves and vibrational defect-localized modes. It turns out that if a periodic discrete system is nonlinear, it can support spatially localized vibrational modes as exact solutions even in the absence of defects. Because the nodes of the system are all on equal footing, only a special choice of the initial conditions allows selecting a group of nodes on which such a mode, called a discrete breather (DB), can be excited. The DB frequency must be outside the frequency range of small-amplitude traveling waves. Not resonating with and expending no energy on the excitation of traveling waves, a DB can theoretically preserve its vibrational energy forever if no thermal vibrations or other perturbations are present. Crystals are nonlinear discrete systems, and the discovery of DBs in them was only a matter of time. Experimental studies of DBs encounter major technical difficulties, leaving atomistic computer simulations as the primary investigation tool. Despite

  8. Discrete and computational geometry

    CERN Document Server

    Devadoss, Satyan L

    2011-01-01

    Discrete geometry is a relatively new development in pure mathematics, while computational geometry is an emerging area in applications-driven computer science. Their intermingling has yielded exciting advances in recent years, yet what has been lacking until now is an undergraduate textbook that bridges the gap between the two. Discrete and Computational Geometry offers a comprehensive yet accessible introduction to this cutting-edge frontier of mathematics and computer science. This book covers traditional topics such as convex hulls, triangulations, and Voronoi diagrams, as well a

  9. Deformed discrete symmetries

    Science.gov (United States)

    Arzano, Michele; Kowalski-Glikman, Jerzy

    2016-09-01

    We construct discrete symmetry transformations for deformed relativistic kinematics based on group valued momenta. We focus on the specific example of κ-deformations of the Poincaré algebra with associated momenta living on (a sub-manifold of) de Sitter space. Our approach relies on the description of quantum states constructed from deformed kinematics and the observable charges associated with them. The results we present provide the first step towards the analysis of experimental bounds on the deformation parameter κ to be derived via precision measurements of discrete symmetries and CPT.

  10. The discrete Feynman integral

    NARCIS (Netherlands)

    Dorlas, T. C.; Thomas, E. G. F.

    2008-01-01

    We construct a genuine Radon measure with values in B(l(2)(Z(d))) on the set of paths in Z(d) representing Feynman's integral for the discrete Laplacian on l(2)(Z(d)), and we prove the Feynman integral formula for the solutions of the Schrodinger equation with Hamiltonian H=-1/2 Delta+ V, where Delt

  11. Discrete time process algebra

    NARCIS (Netherlands)

    Bergstra, J.A.; Baeten, J.C.M.

    1996-01-01

    The axiom system ACP of [BeK84a] was extended with real time features in [BaB91]. Here we proceed to define a discrete time extension of ACP, along the lines of ATP [NiS94]. We present versions based on relative timing and on absolute timing. Both approaches are integrated using parametric timing. T

  12. Discrete gauge theories

    NARCIS (Netherlands)

    de Wild Propitius, M.D.F.; Bais, F.A.

    1999-01-01

    In these lectures, we present a self-contained treatment of planar gauge theories broken down to some finite residual gauge group $H$ via the Higgs mechanism. The main focus is on the discrete $H$ gauge theory describing the long distance physics of such a model. The spectrum features global $H$ cha

  13. Discrete mathematics with applications

    CERN Document Server

    Koshy, Thomas

    2003-01-01

    This approachable text studies discrete objects and the relationsips that bind them. It helps students understand and apply the power of discrete math to digital computer systems and other modern applications. It provides excellent preparation for courses in linear algebra, number theory, and modern/abstract algebra and for computer science courses in data structures, algorithms, programming languages, compilers, databases, and computation.* Covers all recommended topics in a self-contained, comprehensive, and understandable format for students and new professionals * Emphasizes problem-solving techniques, pattern recognition, conjecturing, induction, applications of varying nature, proof techniques, algorithm development and correctness, and numeric computations* Weaves numerous applications into the text* Helps students learn by doing with a wealth of examples and exercises: - 560 examples worked out in detail - More than 3,700 exercises - More than 150 computer assignments - More than 600 writing projects*...

  14. Discrete torsion defects

    CERN Document Server

    Brunner, Ilka; Plencner, Daniel

    2014-01-01

    Orbifolding two-dimensional quantum field theories by a symmetry group can involve a choice of discrete torsion. We apply the general formalism of `orbifolding defects' to study and elucidate discrete torsion for topological field theories. In the case of Landau-Ginzburg models only the bulk sector had been studied previously, and we re-derive all known results. We also introduce the notion of `projective matrix factorisations', show how they naturally describe boundary and defect sectors, and we further illustrate the efficiency of the defect-based approach by explicitly computing RR charges. Roughly half of our results are not restricted to Landau-Ginzburg models but hold more generally, for any topological field theory. In particular we prove that for a pivotal bicategory, any two objects of its orbifold completion that have the same base are orbifold equivalent. Equivalently, from any orbifold theory (including those based on nonabelian groups) the original unorbifolded theory can be be obtained by orbifo...

  15. Discrete Variational Optimal Control

    CERN Document Server

    Jimenez, Fernando; de Diego, David Martin

    2012-01-01

    This paper develops numerical methods for optimal control of mechanical systems in the Lagrangian setting. It extends the theory of discrete mechanics to enable the solutions of optimal control problems through the discretization of variational principles. The key point is to solve the optimal control problem as a variational integrator of a specially constructed higher-dimensional system. The developed framework applies to systems on tangent bundles, Lie groups, underactuated and nonholonomic systems with symmetries, and can approximate either smooth or discontinuous control inputs. The resulting methods inherit the preservation properties of variational integrators and result in numerically robust and easily implementable algorithms. Several theoretical and a practical examples, e.g. the control of an underwater vehicle, will illustrate the application of the proposed approach.

  16. Discrete Variational Optimal Control

    Science.gov (United States)

    Jiménez, Fernando; Kobilarov, Marin; Martín de Diego, David

    2013-06-01

    This paper develops numerical methods for optimal control of mechanical systems in the Lagrangian setting. It extends the theory of discrete mechanics to enable the solutions of optimal control problems through the discretization of variational principles. The key point is to solve the optimal control problem as a variational integrator of a specially constructed higher dimensional system. The developed framework applies to systems on tangent bundles, Lie groups, and underactuated and nonholonomic systems with symmetries, and can approximate either smooth or discontinuous control inputs. The resulting methods inherit the preservation properties of variational integrators and result in numerically robust and easily implementable algorithms. Several theoretical examples and a practical one, the control of an underwater vehicle, illustrate the application of the proposed approach.

  17. Discrete dynamical models

    CERN Document Server

    Salinelli, Ernesto

    2014-01-01

    This book provides an introduction to the analysis of discrete dynamical systems. The content is presented by an unitary approach that blends the perspective of mathematical modeling together with the ones of several discipline as Mathematical Analysis, Linear Algebra, Numerical Analysis, Systems Theory and Probability. After a preliminary discussion of several models, the main tools for the study of linear and non-linear scalar dynamical systems are presented, paying particular attention to the stability analysis. Linear difference equations are studied in detail and an elementary introduction of Z and Discrete Fourier Transform is presented. A whole chapter is devoted to the study of bifurcations and chaotic dynamics. One-step vector-valued dynamical systems are the subject of three chapters, where the reader can find the applications to positive systems, Markov chains, networks and search engines. The book is addressed mainly to students in Mathematics, Engineering, Physics, Chemistry, Biology and Economic...

  18. Time Discretization Techniques

    KAUST Repository

    Gottlieb, S.

    2016-10-12

    The time discretization of hyperbolic partial differential equations is typically the evolution of a system of ordinary differential equations obtained by spatial discretization of the original problem. Methods for this time evolution include multistep, multistage, or multiderivative methods, as well as a combination of these approaches. The time step constraint is mainly a result of the absolute stability requirement, as well as additional conditions that mimic physical properties of the solution, such as positivity or total variation stability. These conditions may be required for stability when the solution develops shocks or sharp gradients. This chapter contains a review of some of the methods historically used for the evolution of hyperbolic PDEs, as well as cutting edge methods that are now commonly used.

  19. Linearity stabilizes discrete breathers

    Indian Academy of Sciences (India)

    T R Krishna Mohan; Surajit Sen

    2011-11-01

    The study of the dynamics of 1D chains with both harmonic and nonlinear interactions, as in the Fermi–Pasta–Ulam (FPU) and related problems, has played a central role in efforts to identify the broad consequences of nonlinearity in these systems. Here we study the dynamics of highly localized excitations, or discrete breathers, which are known to be initiated by the quasistatic stretching of bonds between adjacent particles. We show via dynamical simulations that acoustic waves introduced by the harmonic term stabilize the discrete breather by suppressing the breather’s tendency to delocalize and disperse. We conclude that the harmonic term, and hence acoustic waves, are essential for the existence of localized breathers in these systems.

  20. Lectures on discrete geometry

    CERN Document Server

    2002-01-01

    Discrete geometry investigates combinatorial properties of configurations of geometric objects. To a working mathematician or computer scientist, it offers sophisticated results and techniques of great diversity and it is a foundation for fields such as computational geometry or combinatorial optimization. This book is primarily a textbook introduction to various areas of discrete geometry. In each area, it explains several key results and methods, in an accessible and concrete manner. It also contains more advanced material in separate sections and thus it can serve as a collection of surveys in several narrower subfields. The main topics include: basics on convex sets, convex polytopes, and hyperplane arrangements; combinatorial complexity of geometric configurations; intersection patterns and transversals of convex sets; geometric Ramsey-type results; polyhedral combinatorics and high-dimensional convexity; and lastly, embeddings of finite metric spaces into normed spaces. Jiri Matousek is Professor of Com...

  1. Steerable Discrete Cosine Transform

    OpenAIRE

    Fracastoro, Giulia; Fosson, Sophie; Magli, Enrico

    2017-01-01

    In image compression, classical block-based separable transforms tend to be inefficient when image blocks contain arbitrarily shaped discontinuities. For this reason, transforms incorporating directional information are an appealing alternative. In this paper, we propose a new approach to this problem, namely, a discrete cosine transform (DCT) that can be steered in any chosen direction. Such transform, called steerable DCT (SDCT), allows to rotate in a flexible way pairs of basis vectors, an...

  2. Discrete Quantum Mechanics

    OpenAIRE

    Odake, Satoru; Sasaki, Ryu

    2011-01-01

    A comprehensive review of the discrete quantum mechanics with the pure imaginary shifts and the real shifts is presented in parallel with the corresponding results in the ordinary quantum mechanics. The main subjects to be covered are the factorised Hamiltonians, the general structure of the solution spaces of the Schroedinger equation (Crum's theorem and its modification), the shape invariance, the exact solvability in the Schroedinger picture as well as in the Heisenberg picture, the creati...

  3. The Construction and Validation of All-Atom Bulk-Phase Models of Amorphous Polymers Using the TIGER2/TIGER3 Empirical Sampling Method.

    Science.gov (United States)

    Li, Xianfeng; Murthy, Sanjeeva; Latour, Robert A

    2011-07-12

    A new empirical sampling method termed "temperature intervals with global exchange of replicas and reduced radii" (TIGER3) is presented and demonstrated to efficiently equilibrate entangled long-chain molecular systems such as amorphous polymers. The TIGER3 algorithm is a replica exchange method in which simulations are run in parallel over a range of temperature levels at and above a designated baseline temperature. The replicas sampled at temperature levels above the baseline are run through a series of cycles with each cycle containing four stages - heating, sampling, quenching, and temperature level reassignment. The method allows chain segments to pass through one another at elevated temperature levels during the sampling stage by reducing the van der Waals radii of the atoms, thus eliminating chain entanglement problems. Atomic radii are then returned to their regular values and re-equilibrated at elevated temperature prior to quenching to the baseline temperature. Following quenching, replicas are compared using a Metropolis Monte Carlo exchange process for the construction of an approximate Boltzmann-weighted ensemble of states and then reassigned to the elevated temperature levels for additional sampling. Further system equilibration is performed by periodic implementation of the previously developed TIGER2 algorithm between cycles of TIGER3, which applies thermal cycling without radii reduction. When coupled with a coarse-grained modeling approach, the combined TIGER2/TIGER3 algorithm yields fast equilibration of bulk-phase models of amorphous polymer, even for polymers with complex, highly branched structures. The developed method was tested by modeling the polyethylene melt. The calculated properties of chain conformation and chain segment packing agreed well with published data. The method was also applied to generate equilibrated structural models of three increasingly complex amorphous polymer systems: poly(methyl methacrylate), poly

  4. Discrete epidemic models.

    Science.gov (United States)

    Brauer, Fred; Feng, Zhilan; Castillo-Chavez, Carlos

    2010-01-01

    The mathematical theory of single outbreak epidemic models really began with the work of Kermack and Mackendrick about decades ago. This gave a simple answer to the long-standing question of why epidemics woould appear suddenly and then disappear just as suddenly without having infected an entire population. Therefore it seemed natural to expect that theoreticians would immediately proceed to expand this mathematical framework both because the need to handle recurrent single infectious disease outbreaks has always been a priority for public health officials and because theoreticians often try to push the limits of exiting theories. However, the expansion of the theory via the inclusion of refined epidemiological classifications or through the incorporation of categories that are essential for the evaluation of intervention strategies, in the context of ongoing epidemic outbreaks, did not materialize. It was the global threat posed by SARS in that caused theoreticians to expand the Kermack-McKendrick single-outbreak framework. Most recently, efforts to connect theoretical work to data have exploded as attempts to deal with the threat of emergent and re-emergent diseases including the most recent H1N1 influenza pandemic, have marched to the forefront of our global priorities. Since data are collected and/or reported over discrete units of time, developing single outbreak models that fit collected data naturally is relevant. In this note, we introduce a discrete-epidemic framework and highlight, through our analyses, the similarities between single-outbreak comparable classical continuous-time epidemic models and the discrete-time models introduced in this note. The emphasis is on comparisons driven by expressions for the final epidemic size.

  5. Discrete Dynamics Lab

    Science.gov (United States)

    Wuensche, Andrew

    DDLab is interactive graphics software for creating, visualizing, and analyzing many aspects of Cellular Automata, Random Boolean Networks, and Discrete Dynamical Networks in general and studying their behavior, both from the time-series perspective — space-time patterns, and from the state-space perspective — attractor basins. DDLab is relevant to research, applications, and education in the fields of complexity, self-organization, emergent phenomena, chaos, collision-based computing, neural networks, content addressable memory, genetic regulatory networks, dynamical encryption, generative art and music, and the study of the abstract mathematical/physical/dynamical phenomena in their own right.

  6. Difference Discrete Variational Principle in Discrete Mechanics and Symplectic Algorithm

    Institute of Scientific and Technical Information of China (English)

    LUO Xu-Dong; GUO Han-Ying; LI Yu-Qi; WU Ke

    2004-01-01

    We propose the difference discrete variational principle in discrete mechanics and symplectic algorithmwith variable step-length of time in finite duration based upon a noncommutative differential calculus established inthis paper. This approach keeps both symplecticity and energy conservation discretely. We show that there exists thediscrete version of the Euler-Lagrange cohomology in these discrete systems. We also discuss the solution existencein finite time-length and its site density in continuous limit, and apply our approach to the pendulum with periodicperturbation. The numerical results are satisfactory.

  7. Discrete Exterior Calculus Discretization of Incompressible Navier-Stokes Equations

    KAUST Repository

    Mohamed, Mamdouh S.

    2017-05-23

    A conservative discretization of incompressible Navier-Stokes equations over surface simplicial meshes is developed using discrete exterior calculus (DEC). Numerical experiments for flows over surfaces reveal a second order accuracy for the developed scheme when using structured-triangular meshes, and first order accuracy otherwise. The mimetic character of many of the DEC operators provides exact conservation of both mass and vorticity, in addition to superior kinetic energy conservation. The employment of barycentric Hodge star allows the discretization to admit arbitrary simplicial meshes. The discretization scheme is presented along with various numerical test cases demonstrating its main characteristics.

  8. Poisson hierarchy of discrete strings

    Energy Technology Data Exchange (ETDEWEB)

    Ioannidou, Theodora, E-mail: ti3@auth.gr [Faculty of Civil Engineering, School of Engineering, Aristotle University of Thessaloniki, 54249, Thessaloniki (Greece); Niemi, Antti J., E-mail: Antti.Niemi@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 803, S-75108, Uppsala (Sweden); Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson, Université de Tours, Parc de Grandmont, F37200, Tours (France); Department of Physics, Beijing Institute of Technology, Haidian District, Beijing 100081 (China)

    2016-01-28

    The Poisson geometry of a discrete string in three dimensional Euclidean space is investigated. For this the Frenet frames are converted into a spinorial representation, the discrete spinor Frenet equation is interpreted in terms of a transfer matrix formalism, and Poisson brackets are introduced in terms of the spinor components. The construction is then generalised, in a self-similar manner, into an infinite hierarchy of Poisson algebras. As an example, the classical Virasoro (Witt) algebra that determines reparametrisation diffeomorphism along a continuous string, is identified as a particular sub-algebra, in the hierarchy of the discrete string Poisson algebra. - Highlights: • Witt (classical Virasoro) algebra is derived in the case of discrete string. • Infinite dimensional hierarchy of Poisson bracket algebras is constructed for discrete strings. • Spinor representation of discrete Frenet equations is developed.

  9. Advances in discrete differential geometry

    CERN Document Server

    2016-01-01

    This is one of the first books on a newly emerging field of discrete differential geometry and an excellent way to access this exciting area. It surveys the fascinating connections between discrete models in differential geometry and complex analysis, integrable systems and applications in computer graphics. The authors take a closer look at discrete models in differential geometry and dynamical systems. Their curves are polygonal, surfaces are made from triangles and quadrilaterals, and time is discrete. Nevertheless, the difference between the corresponding smooth curves, surfaces and classical dynamical systems with continuous time can hardly be seen. This is the paradigm of structure-preserving discretizations. Current advances in this field are stimulated to a large extent by its relevance for computer graphics and mathematical physics. This book is written by specialists working together on a common research project. It is about differential geometry and dynamical systems, smooth and discrete theories, ...

  10. Continuous versus discrete for interacting carbon nanostructures

    Science.gov (United States)

    Hilder, Tamsyn A.; Hill, James M.

    2007-04-01

    Intermolecular forces between two interacting nanostructures can be obtained by either summing over all the individual atomic interactions or by using a continuum or continuous approach, where the number of atoms situated at discrete locations is averaged over the surface of each molecule. This paper aims to undertake a limited comparison of the continuum approach, the discrete atom-atom formulation and a hybrid discrete-continuum formulation for a range of molecular interactions involving a carbon nanotube, including interactions with another carbon nanotube and the fullerenes C60, C70 and C80. In the hybrid approach only one of the interacting molecules is discretized and the other is considered to be continuous. The hybrid discrete-continuum formulation would enable non-regular shaped molecules to be described, particularly useful for drug delivery systems which employ carbon nanotubes as carriers. The present investigation is important to obtain a rough estimate of the anticipated percentage errors which may occur between the various approaches in any specific application. Although our investigation is by no means comprehensive, overall we show that typically the interaction energies for these three approaches differ on average by at most 10% and the forces by 5%, with the exception of the C80 fullerene. For the C80 fullerene, while the intermolecular forces and the suction energies are in reasonable overall agreement, the point-wise energies can be significantly different. This may in part be due to differences in modelling the geometry of the C80 fullerene, but also the suction energies involve integrals of the energy, and therefore any errors or discrepancies in the point-wise energy tend to be smoothed out to give reasonable overall agreement for the former quantities.

  11. Discrete R Symmetries and Anomalies

    OpenAIRE

    Michael Dine(Santa Cruz Institute for Particle Physics and Department of Physics, Santa Cruz CA 95064, U.S.A.); Angelo Monteux(Santa Cruz Institute for Particle Physics, University of California Santa Cruz, 1156 High Street, Santa Cruz, U.S.A.)

    2012-01-01

    We comment on aspects of discrete anomaly conditions focussing particularly on $R$ symmetries. We review the Green-Schwarz cancellation of discrete anomalies, providing a heuristic explanation why, in the heterotic string, only the "model-independent dilaton" transforms non-linearly under discrete symmetries; this argument suggests that, in other theories, multiple fields might play a role in anomaly cancellations, further weakening any anomaly constraints at low energies. We provide examples...

  12. Steerable Discrete Cosine Transform

    Science.gov (United States)

    Fracastoro, Giulia; Fosson, Sophie M.; Magli, Enrico

    2017-01-01

    In image compression, classical block-based separable transforms tend to be inefficient when image blocks contain arbitrarily shaped discontinuities. For this reason, transforms incorporating directional information are an appealing alternative. In this paper, we propose a new approach to this problem, namely a discrete cosine transform (DCT) that can be steered in any chosen direction. Such transform, called steerable DCT (SDCT), allows to rotate in a flexible way pairs of basis vectors, and enables precise matching of directionality in each image block, achieving improved coding efficiency. The optimal rotation angles for SDCT can be represented as solution of a suitable rate-distortion (RD) problem. We propose iterative methods to search such solution, and we develop a fully fledged image encoder to practically compare our techniques with other competing transforms. Analytical and numerical results prove that SDCT outperforms both DCT and state-of-the-art directional transforms.

  13. Discrete Thermodynamics of Lasers

    CERN Document Server

    Zilbergleyt, B

    2007-01-01

    The paper offers a discrete thermodynamic model of lasers. Laser is an open system; its equilibrium is based on a balance of two thermodynamic forces, one related to the incoming pumping power and another to the emitted light. The basic expression for such equilibrium is a logistic map, graphical solutions to which are pitchfork bifurcation diagrams. As pumping force increases, the relative populations on the ground and lasing branches tend to zero and unity correspondingly. An interesting feature of this model is the line spectrum of the up and down transitions between the branches beyond bifurcation point. Even in a simple case of 2-level laser with only 2 possible transition types (up and down), the spectra look like sets of the line packets, starting well before the population inversion. This effect is an independent confirmation of the Einstein's prohibition on practical realization of 2-level laser. Multilevel lasers may be approached by employing the idea of thermodynamic activity for the emitting atom...

  14. Discrete anti-gravity

    Science.gov (United States)

    Noyes, H. Pierre; Starson, Scott

    1991-03-01

    Discrete physics, because it replaces time evolution generated by the energy operator with a global bit-string generator (program universe) and replaces fields with the relativistic Wheeler-Feynman action at a distance, allows the consistent formulation of the concept of signed gravitational charge for massive particles. The resulting prediction made by this version of the theory is that free anti-particles near the surface of the earth will fall up with the same acceleration that the corresponding particles fall down. So far as we can see, no current experimental information is in conflict with this prediction of our theory. The experiment crusis will be one of the anti-proton or anti-hydrogen experiments at CERN. Our prediction should be much easier to test than the small effects which those experiments are currently designed to detect or bound.

  15. Discrete anti-gravity

    Energy Technology Data Exchange (ETDEWEB)

    Noyes, H.P. (Stanford Linear Accelerator Center, Menlo Park, CA (USA)); Starson, S. (STARSON Corp. (USA))

    1991-03-01

    Discrete physics, because it replaces time evolution generated by the energy operator with a global bit-string generator (program universe) and replaces fields'' with the relativistic Wheeler-Feynman action at a distance,'' allows the consistent formulation of the concept of signed gravitational charge for massive particles. The resulting prediction made by this version of the theory is that free anti-particles near the surface of the earth will fall'' up with the same acceleration that the corresponding particles fall down. So far as we can see, no current experimental information is in conflict with this prediction of our theory. The experiment crusis will be one of the anti-proton or anti-hydrogen experiments at CERN. Our prediction should be much easier to test than the small effects which those experiments are currently designed to detect or bound. 23 refs.

  16. Discrete Pearson distributions

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, K.O. [Oak Ridge National Lab., TN (United States); Shenton, L.R. [Georgia Univ., Athens, GA (United States); Kastenbaum, M.A. [Kastenbaum (M.A.), Basye, VA (United States)

    1991-11-01

    These distributions are generated by a first order recursive scheme which equates the ratio of successive probabilities to the ratio of two corresponding quadratics. The use of a linearized form of this model will produce equations in the unknowns matched by an appropriate set of moments (assumed to exist). Given the moments we may find valid solutions. These are two cases; (1) distributions defined on the non-negative integers (finite or infinite) and (2) distributions defined on negative integers as well. For (1), given the first four moments, it is possible to set this up as equations of finite or infinite degree in the probability of a zero occurrence, the sth component being a product of s ratios of linear forms in this probability in general. For (2) the equation for the zero probability is purely linear but may involve slowly converging series; here a particular case is the discrete normal. Regions of validity are being studied. 11 refs.

  17. Immigration and Prosecutorial Discretion.

    Science.gov (United States)

    Apollonio, Dorie; Lochner, Todd; Heddens, Myriah

    Immigration has become an increasingly salient national issue in the US, and the Department of Justice recently increased federal efforts to prosecute immigration offenses. This shift, however, relies on the cooperation of US attorneys and their assistants. Traditionally federal prosecutors have enjoyed enormous discretion and have been responsive to local concerns. To consider how the centralized goal of immigration enforcement may have influenced federal prosecutors in regional offices, we review their prosecution of immigration offenses in California using over a decade's worth of data. Our findings suggest that although centralizing forces influence immigration prosecutions, individual US attorneys' offices retain distinct characteristics. Local factors influence federal prosecutors' behavior in different ways depending on the office. Contrary to expectations, unemployment rates did not affect prosecutors' willingness to pursue immigration offenses, nor did local popular opinion about illegal immigration.

  18. A discrete, finite multiverse

    CERN Document Server

    McKenzie, Alan

    2016-01-01

    The Many Worlds Interpretation (MWI) famously avoids the issue of wave function collapse. Different MWI trees representing the same quantum events can have different topologies, depending upon the observer. However, they are all isomorphic to the group of block universes containing all of the outcomes of all of the events, and so, in that sense, the group of block universes is a more fundamental representation. Different branches of the MWI tree, representing different universes in MWI, ultimately share the same quantum state in a common ancestor branch. This branching topology is incompatible with that of the Minkowski block universe; the resolution is to replace the branches with discrete, parallel block universes, each of which extends from the trunk to the outermost twigs. The number of universes in a branch is proportional to its thickness which, in turn, depends upon the absolute square of the probability amplitude for the state in that branch. Every quantum event may be represented by a kernel of unive...

  19. Thermodynamics of discrete quantum processes

    Science.gov (United States)

    Anders, Janet; Giovannetti, Vittorio

    2013-03-01

    We define thermodynamic configurations and identify two primitives of discrete quantum processes between configurations for which heat and work can be defined in a natural way. This allows us to uncover a general second law for any discrete trajectory that consists of a sequence of these primitives, linking both equilibrium and non-equilibrium configurations. Moreover, in the limit of a discrete trajectory that passes through an infinite number of configurations, i.e. in the reversible limit, we recover the saturation of the second law. Finally, we show that for a discrete Carnot cycle operating between four configurations one recovers Carnot's thermal efficiency.

  20. Principles of discrete time mechanics

    CERN Document Server

    Jaroszkiewicz, George

    2014-01-01

    Could time be discrete on some unimaginably small scale? Exploring the idea in depth, this unique introduction to discrete time mechanics systematically builds the theory up from scratch, beginning with the historical, physical and mathematical background to the chronon hypothesis. Covering classical and quantum discrete time mechanics, this book presents all the tools needed to formulate and develop applications of discrete time mechanics in a number of areas, including spreadsheet mechanics, classical and quantum register mechanics, and classical and quantum mechanics and field theories. A consistent emphasis on contextuality and the observer-system relationship is maintained throughout.

  1. Discretization error of Stochastic Integrals

    CERN Document Server

    Fukasawa, Masaaki

    2010-01-01

    Asymptotic error distribution for approximation of a stochastic integral with respect to continuous semimartingale by Riemann sum with general stochastic partition is studied. Effective discretization schemes of which asymptotic conditional mean-squared error attains a lower bound are constructed. Two applications are given; efficient delta hedging strategies with transaction costs and effective discretization schemes for the Euler-Maruyama approximation are constructed.

  2. Discrete Mathematics and Its Applications

    Science.gov (United States)

    Oxley, Alan

    2010-01-01

    The article gives ideas that lecturers of undergraduate Discrete Mathematics courses can use in order to make the subject more interesting for students and encourage them to undertake further studies in the subject. It is possible to teach Discrete Mathematics with little or no reference to computing. However, students are more likely to be…

  3. Discretization and implicit mapping dynamics

    CERN Document Server

    Luo, Albert C J

    2015-01-01

    This unique book presents the discretization of continuous systems and implicit mapping dynamics of periodic motions to chaos in continuous nonlinear systems. The stability and bifurcation theory of fixed points in discrete nonlinear dynamical systems is reviewed, and the explicit and implicit maps of continuous dynamical systems are developed through the single-step and multi-step discretizations. The implicit dynamics of period-m solutions in discrete nonlinear systems are discussed. The book also offers a generalized approach to finding analytical and numerical solutions of stable and unstable periodic flows to chaos in nonlinear systems with/without time-delay. The bifurcation trees of periodic motions to chaos in the Duffing oscillator are shown as a sample problem, while the discrete Fourier series of periodic motions and chaos are also presented. The book offers a valuable resource for university students, professors, researchers and engineers in the fields of applied mathematics, physics, mechanics,...

  4. Rational design of organic superconductors through the use of the large, discrete molecular anions M(CF{sub 3}){sub 4}{sup -}(M = Cu, Ag, Au) and SO{sub 3}CF{sub 2}CH{sub 2}SF{sub 5}{sup -}

    Energy Technology Data Exchange (ETDEWEB)

    Schlueter, J.A.; Geiser, U.; Williams, J.M. [and others

    1996-10-01

    A new approach to synthesis of organic superconductors has recently been pioneered which involves the use of large discrete molecular anions as the charge-compensating entities in these charge transfer salts. The organic electron-donor molecule bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) has been electrocrystallized with the novel organometallic M(CF{sub 3}){sub 4}{sup -} (M=Cu, Ag, Au) anions in a variety of 1,1,2-trihaloethane solvents. Over 20 organic superconductors have been synthesized which can be described by (ET){sub 2}M(CF{sub 3}){sub 4}(1,1,2- trihaloethane). These solvated salts are shown to have highly anisotropic physical properties which can be tuned via modifications of each of their three molecular components: ET electron donor molecule, M(CF{sub 3}){sub 4}{sup -} anion, and neutral 1,1,2- trihaloethane solvent molecule. Superconductivity has also been observed in an ET salt containing the discrete SF{sub 5}CH{sub 2}CF{sub 2}SO{sub 3}{sup -} anion with onset temperature near 5.2 K.

  5. Rational design of organic superconductors through the use of the large, discrete molecular anions M(CF{sub 3}){sub 4}{sup -} (M = Cu, Ag, Au) and SO{sub 3}CF{sub 2}CH{sub 2}SF{sub 5}{sup -}

    Energy Technology Data Exchange (ETDEWEB)

    Schlueter, J.A. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Geiser, U. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Williams, J.M. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Dudek, J.D. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Kelly, M.E. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Flynn, J.P. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Wilson, R.R. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Zakowicz, H.I. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Sche, P.P. [Argonne National Lab., IL (United States). Div. of Chemistry and Materials Science; Naumann, D. [Koeln Univ. (Germany). Inst. fuer Anorganische Chemie; Roy, T. [Koeln Univ. (Germany). Inst. fuer Anorganische Chemie; Nixon, P.G. [Portland State Univ., OR (United States). Dept. of Chemistry; Winter, R.W. [Portland State Univ., OR (United States). Dept. of Chemistry; Gard, G.L. [Portland State Univ., OR (United States). Dept. of Chemistry

    1997-02-15

    A new approach to the synthesis of organic superconductors has recently been pioneered which involves the use of large, discrete, molecular anions as the charge-compensating entities in these charge transfer salts. The organic electron-donor molecule bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) has been electrocrystallized with the novel organometallic M(CF{sub 3}){sub 4}{sup -} (M = Cu, Ag, and Au) anions in a variety of 1,1,2-trihaloethane solvents. Over twenty organic superconductors have been synthesized which can be described by the general formula (ET){sub 2}M(CF{sub 3}){sub 4}(1,1,2-trihaloethane). These solvated salts are shown to have highly anisotropic physical properties which can be tuned via modifications of each of their three molecular components: ET electron donor molecule, M(CF{sub 3}){sub 4}{sup -} anion, and neutral 1,1,2-trihaloethane solvent molecule. Superconductivity has also been observed in an ET salt containing the discrete SF{sub 5}CH{sub 2}CF{sub 2}SO{sub 3}{sup -} anion with an onset temperature near 5.2 K. (orig.)

  6. Nonequilibrium and generalized-ensemble molecular dynamics simulations for amyloid fibril

    Energy Technology Data Exchange (ETDEWEB)

    Okumura, Hisashi [Research Center for Computational Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan); Department of Structural Molecular Science, The Graduate University for Advanced Studies, Okazaki, Aichi 444-8585 (Japan)

    2015-12-31

    Amyloids are insoluble and misfolded fibrous protein aggregates and associated with more than 20 serious human diseases. We perform all-atom molecular dynamics simulations of amyloid fibril assembly and disassembly.

  7. Discrete Darboux transformation for discrete polynomials of hypergeometric type

    Science.gov (United States)

    Bangerezako, Gaspard

    1998-03-01

    The Darboux transformation, well known in second-order differential operator theory, is applied to the difference equations satisfied by the discrete hypergeometric polynomials (Charlier, Meixner-Kravchuk, Hahn).

  8. The origin of discrete particles

    CERN Document Server

    Bastin, T

    2009-01-01

    This book is a unique summary of the results of a long research project undertaken by the authors on discreteness in modern physics. In contrast with the usual expectation that discreteness is the result of mathematical tools for insertion into a continuous theory, this more basic treatment builds up the world from the discrimination of discrete entities. This gives an algebraic structure in which certain fixed numbers arise. As such, one agrees with the measured value of the fine-structure constant to one part in 10,000,000 (10 7 ). Sample Chapter(s). Foreword (56 KB). Chapter 1: Introduction

  9. Discrete geodesics and cellular automata

    CERN Document Server

    Arrighi, Pablo

    2015-01-01

    This paper proposes a dynamical notion of discrete geodesics, understood as straightest trajectories in discretized curved spacetime. The notion is generic, as it is formulated in terms of a general deviation function, but readily specializes to metric spaces such as discretized pseudo-riemannian manifolds. It is effective: an algorithm for computing these geodesics naturally follows, which allows numerical validation---as shown by computing the perihelion shift of a Mercury-like planet. It is consistent, in the continuum limit, with the standard notion of timelike geodesics in a pseudo-riemannian manifold. Whether the algorithm fits within the framework of cellular automata is discussed at length. KEYWORDS: Discrete connection, parallel transport, general relativity, Regge calculus.

  10. Exact analysis of discrete data

    CERN Document Server

    Hirji, Karim F

    2005-01-01

    Researchers in fields ranging from biology and medicine to the social sciences, law, and economics regularly encounter variables that are discrete or categorical in nature. While there is no dearth of books on the analysis and interpretation of such data, these generally focus on large sample methods. When sample sizes are not large or the data are otherwise sparse, exact methods--methods not based on asymptotic theory--are more accurate and therefore preferable.This book introduces the statistical theory, analysis methods, and computation techniques for exact analysis of discrete data. After reviewing the relevant discrete distributions, the author develops the exact methods from the ground up in a conceptually integrated manner. The topics covered range from univariate discrete data analysis, a single and several 2 x 2 tables, a single and several 2 x K tables, incidence density and inverse sampling designs, unmatched and matched case -control studies, paired binary and trinomial response models, and Markov...

  11. Causal Dynamics of Discrete Surfaces

    Directory of Open Access Journals (Sweden)

    Pablo Arrighi

    2014-03-01

    Full Text Available We formalize the intuitive idea of a labelled discrete surface which evolves in time, subject to two natural constraints: the evolution does not propagate information too fast; and it acts everywhere the same.

  12. Discrete Event Programming with Simkit

    OpenAIRE

    Buss, Arnold

    2001-01-01

    This paper is a brief introduction to the use of Simkit, a software package for implementing Discrete Event Simulation (DES) models. Simkit is written in Java (for any operating system with Java 2TM ).

  13. Multiscale expansions in discrete world

    Indian Academy of Sciences (India)

    Ömer Ünsal; Filiz Taşcan; Mehmet Naci Özer

    2014-07-01

    In this paper, we show the attainability of KdV equation from some types of nonlinear Schrödinger equation by using multiscale expansions discretely. The power of this manageable method is confirmed by applying it to two selected nonlinear Schrödinger evolution equations. This approach can also be applied to other nonlinear discrete evolution equations. All the computations have been made with Maple computer packet program.

  14. Discrete solitons in graphene metamaterials

    OpenAIRE

    Bludov, Yuliy V.; Smirnova, Daria A.; Kivshar, Yuri S.; Peres, N. M. R.; Vasilevskiy, Mikhail

    2014-01-01

    We study nonlinear properties of multilayer metamaterials created by graphene sheets separated by dielectric layers. We demonstrate that such structures can support localized nonlinear modes described by the discrete nonlinear Schr\\"{o}dinger equation and that its solutions are associated with stable discrete plasmon solitons. We also analyze the nonlinear surface modes in truncated graphene metamaterials being a nonlinear analog of surface Tamm states. Fundação para a Ciência e a Tecnolog...

  15. Discrete solitons in graphene metamaterials

    Science.gov (United States)

    Bludov, Yu. V.; Smirnova, D. A.; Kivshar, Yu. S.; Peres, N. M. R.; Vasilevskiy, M. I.

    2015-01-01

    We study nonlinear properties of multilayer metamaterials created by graphene sheets separated by dielectric layers. We demonstrate that such structures can support localized nonlinear modes described by the discrete nonlinear Schrödinger equation and that its solutions are associated with stable discrete plasmon solitons. We also analyze the nonlinear surface modes in truncated graphene metamaterials being a nonlinear analog of surface Tamm states.

  16. Applied discrete-time queues

    CERN Document Server

    Alfa, Attahiru S

    2016-01-01

    This book introduces the theoretical fundamentals for modeling queues in discrete-time, and the basic procedures for developing queuing models in discrete-time. There is a focus on applications in modern telecommunication systems. It presents how most queueing models in discrete-time can be set up as discrete-time Markov chains. Techniques such as matrix-analytic methods (MAM) that can used to analyze the resulting Markov chains are included. This book covers single node systems, tandem system and queueing networks. It shows how queues with time-varying parameters can be analyzed, and illustrates numerical issues associated with computations for the discrete-time queueing systems. Optimal control of queues is also covered. Applied Discrete-Time Queues targets researchers, advanced-level students and analysts in the field of telecommunication networks. It is suitable as a reference book and can also be used as a secondary text book in computer engineering and computer science. Examples and exercises are includ...

  17. Discrete Curvature Theories and Applications

    KAUST Repository

    Sun, Xiang

    2016-08-25

    Discrete Di erential Geometry (DDG) concerns discrete counterparts of notions and methods in di erential geometry. This thesis deals with a core subject in DDG, discrete curvature theories on various types of polyhedral surfaces that are practically important for free-form architecture, sunlight-redirecting shading systems, and face recognition. Modeled as polyhedral surfaces, the shapes of free-form structures may have to satisfy di erent geometric or physical constraints. We study a combination of geometry and physics { the discrete surfaces that can stand on their own, as well as having proper shapes for the manufacture. These proper shapes, known as circular and conical meshes, are closely related to discrete principal curvatures. We study curvature theories that make such surfaces possible. Shading systems of freeform building skins are new types of energy-saving structures that can re-direct the sunlight. From these systems, discrete line congruences across polyhedral surfaces can be abstracted. We develop a new curvature theory for polyhedral surfaces equipped with normal congruences { a particular type of congruences de ned by linear interpolation of vertex normals. The main results are a discussion of various de nitions of normality, a detailed study of the geometry of such congruences, and a concept of curvatures and shape operators associated with the faces of a triangle mesh. These curvatures are compatible with both normal congruences and the Steiner formula. In addition to architecture, we consider the role of discrete curvatures in face recognition. We use geometric measure theory to introduce the notion of asymptotic cones associated with a singular subspace of a Riemannian manifold, which is an extension of the classical notion of asymptotic directions. We get a simple expression of these cones for polyhedral surfaces, as well as convergence and approximation theorems. We use the asymptotic cones as facial descriptors and demonstrate the

  18. Analysis of Discrete Mittag - Leffler Functions

    Directory of Open Access Journals (Sweden)

    N. Shobanadevi

    2015-03-01

    Full Text Available Discrete Mittag - Leffler functions play a major role in the development of the theory of discrete fractional calculus. In the present article, we analyze qualitative properties of discrete Mittag - Leffler functions and establish sufficient conditions for convergence, oscillation and summability of the infinite series associated with discrete Mittag - Leffler functions.

  19. Minisuperspace models of discrete systems

    CERN Document Server

    Baytaş, Bekir

    2016-01-01

    A discrete quantum spin system is presented in which several modern methods of canonical quantum gravity can be tested with promising results. In particular, features of interacting dynamics are analyzed with an emphasis on homogeneous configurations and the dynamical building-up and stability of long-range correlations. Different types of homogeneous minisuperspace models are introduced for the system, including one based on condensate states, and shown to capture different aspects of the discrete system. They are evaluated with effective methods and by means of continuum limits, showing good agreement with operator calculations whenever the latter are available. As a possibly quite general result, it is concluded that an analysis of the building-up of long-range correlations in discrete systems requires non-perturbative solutions of the dynamical equations. Some questions related to stability can be analyzed perturbatively, but suggest that matter couplings may be relevant for this question in the context o...

  20. Interference in discrete Wigner functions

    CERN Document Server

    Cormick, C; Cormick, Cecilia; Paz, Juan Pablo

    2006-01-01

    We analyse some features of the class of discrete Wigner functions that was recently introduced by Gibbons et al. to represent quantum states of systems with power-of-prime dimensional Hilbert spaces [Phys. Rev. A 70, 062101 (2004)]. We consider "cat" states obtained as coherent superpositions of states with positive Wigner function; for such states we show that the oscillations of the discrete Wigner function typically spread over the entire discrete phase-space (including the regions where the two interfering states are localized). This is a generic property which is in sharp contrast with the usual attributes of Wigner functions that make them useful candidates to display the existence of quantum coherence through oscillations. However, it is possible to find subsets of cat states with a natural phase-space representation, in which the oscillatory regions remain localized. We show that this can be done for interesting families of stabilizer states used in quantum error-correcting codes, and illustrate this...

  1. Geometry of discrete quantum computing

    Science.gov (United States)

    Hanson, Andrew J.; Ortiz, Gerardo; Sabry, Amr; Tai, Yu-Tsung

    2013-05-01

    Conventional quantum computing entails a geometry based on the description of an n-qubit state using 2n infinite precision complex numbers denoting a vector in a Hilbert space. Such numbers are in general uncomputable using any real-world resources, and, if we have the idea of physical law as some kind of computational algorithm of the universe, we would be compelled to alter our descriptions of physics to be consistent with computable numbers. Our purpose here is to examine the geometric implications of using finite fields Fp and finite complexified fields \\mathbf {F}_{p^2} (based on primes p congruent to 3 (mod4)) as the basis for computations in a theory of discrete quantum computing, which would therefore become a computable theory. Because the states of a discrete n-qubit system are in principle enumerable, we are able to determine the proportions of entangled and unentangled states. In particular, we extend the Hopf fibration that defines the irreducible state space of conventional continuous n-qubit theories (which is the complex projective space \\mathbf {CP}^{2^{n}-1}) to an analogous discrete geometry in which the Hopf circle for any n is found to be a discrete set of p + 1 points. The tally of unit-length n-qubit states is given, and reduced via the generalized Hopf fibration to \\mathbf {DCP}^{2^{n}-1}, the discrete analogue of the complex projective space, which has p^{2^{n}-1} (p-1)\\,\\prod _{k=1}^{n-1} ( p^{2^{k}}+1) irreducible states. Using a measure of entanglement, the purity, we explore the entanglement features of discrete quantum states and find that the n-qubit states based on the complexified field \\mathbf {F}_{p^2} have pn(p - 1)n unentangled states (the product of the tally for a single qubit) with purity 1, and they have pn + 1(p - 1)(p + 1)n - 1 maximally entangled states with purity zero.

  2. DISCRETE ROTATIONS AND CELLULAR AUTOMATA

    OpenAIRE

    Nouvel, Bertrand

    2006-01-01

    In a discrete space, such as the set of integer-coordinate points, the modelization of isotropy may lead to noticeable theoretical difficulties. At this time, we do not know any gerometric theory on $\\ZZ^n$ that would be suitable to describe the isotropy the same way it is perceived by Euclidean geometry. With respect to this problematic, our aim is to describe some algorithms that would give to the discrete rotations some properties that would be similar to the properties of the Euclidean ro...

  3. Stable discrete surface light bullets.

    Science.gov (United States)

    Mihalache, Dumitru; Mazilu, Dumitru; Lederer, Falk; Kivshar, Yuri S

    2007-01-22

    We analyze spatiotemporal light localization near the edge of a semi-infinite array of weakly coupled nonlinear optical waveguides and demonstrate the existence of a novel class of continuous-discrete spatiotemporal solitons, the so-called discrete surface light bullets. We show that their properties are strongly affected by the presence of the surface. To this end the crossover between surface and quasi-bulk bullets is studied by analyzing the families of solitons propagating at different distances from the edge of the waveguide array.

  4. Discrete Hamiltonian for General Relativity

    CERN Document Server

    Ziprick, Jonathan

    2015-01-01

    Beginning from canonical general relativity written in terms of Ashtekar variables, we derive a discrete phase space with a physical Hamiltonian for gravity. The key idea is to define the gravitational fields within a complex of three-dimensional cells such that the dynamics is completely described by discrete boundary variables, and the full theory is recovered in the continuum limit. Canonical quantization is attainable within the loop quantum gravity framework, and we believe this will lead to a promising candidate for quantum gravity.

  5. Multiensemble Markov models of molecular thermodynamics and kinetics.

    Science.gov (United States)

    Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank

    2016-06-07

    We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models-clustering of high-dimensional spaces and modeling of complex many-state systems-with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelerate rare-event sampling. TRAM does not depend on any rate model in addition to the widely used Markov state model approximation, but uses only fundamental relations such as detailed balance and binless reweighting of configurations between ensembles. Previous methods, including the multistate Bennett acceptance ratio, discrete TRAM, and Markov state models are special cases and can be derived from the TRAM equations. TRAM is demonstrated by efficiently computing MEMMs in cases where other estimators break down, including the full thermodynamics and rare-event kinetics from high-dimensional simulation data of an all-atom protein-ligand binding model.

  6. Some discrete multiple orthogonal polynomials

    Science.gov (United States)

    Arvesú, J.; Coussement, J.; van Assche, W.

    2003-04-01

    In this paper, we extend the theory of discrete orthogonal polynomials (on a linear lattice) to polynomials satisfying orthogonality conditions with respect to r positive discrete measures. First we recall the known results of the classical orthogonal polynomials of Charlier, Meixner, Kravchuk and Hahn (T.S. Chihara, An Introduction to Orthogonal Polynomials, Gordon and Breach, New York, 1978; R. Koekoek and R.F. Swarttouw, Reports of the Faculty of Technical Mathematics and Informatics No. 98-17, Delft, 1998; A.F. Nikiforov et al., Classical Orthogonal Polynomials of a Discrete Variable, Springer, Berlin, 1991). These polynomials have a lowering and raising operator, which give rise to a Rodrigues formula, a second order difference equation, and an explicit expression from which the coefficients of the three-term recurrence relation can be obtained. Then we consider r positive discrete measures and define two types of multiple orthogonal polynomials. The continuous case (Jacobi, Laguerre, Hermite, etc.) was studied by Van Assche and Coussement (J. Comput. Appl. Math. 127 (2001) 317-347) and Aptekarev et al. (Multiple orthogonal polynomials for classical weights, manuscript). The families of multiple orthogonal polynomials (of type II) that we will study have a raising operator and hence a Rodrigues formula. This will give us an explicit formula for the polynomials. Finally, there also exists a recurrence relation of order r+1 for these multiple orthogonal polynomials of type II. We compute the coefficients of the recurrence relation explicitly when r=2.

  7. Solving discrete zero point problems

    NARCIS (Netherlands)

    van der Laan, G.; Talman, A.J.J.; Yang, Z.F.

    2004-01-01

    In this paper an algorithm is proposed to .nd a discrete zero point of a function on the collection of integral points in the n-dimensional Euclidean space IRn.Starting with a given integral point, the algorithm generates a .nite sequence of adjacent integral simplices of varying dimension and termi

  8. A nonlocal discretization of fields

    CERN Document Server

    Campos, R G; Pimentel, L O; Campos, Rafael G.; Tututi, Eduardo S.

    2001-01-01

    A nonlocal method to obtain discrete classical fields is presented. This technique relies on well-behaved matrix representations of the derivatives constructed on a non--equispaced lattice. The drawbacks of lattice theory like the fermion doubling or the breaking of chiral symmetry for the massless case, are absent in this method.

  9. Discrete breathers in Josephson ladders

    NARCIS (Netherlands)

    Trias, E.; Mazo, J.J.; Brinkman, A.; Orlando, T.P.

    2001-01-01

    We present a study of nonlinear localized excitations called discrete breathers in a superconducting array. These localized solutions were recently observed in Josephson-junction ladder arrays by two different experimental groups [Phys. Rev. Lett. 84 (2000) 741; Phys. Rev. Lett. 84 (2000) 745; Phys.

  10. Discrete implementations of scale transform

    Science.gov (United States)

    Djurdjanovic, Dragan; Williams, William J.; Koh, Christopher K.

    1999-11-01

    Scale as a physical quantity is a recently developed concept. The scale transform can be viewed as a special case of the more general Mellin transform and its mathematical properties are very applicable in the analysis and interpretation of the signals subject to scale changes. A number of single-dimensional applications of scale concept have been made in speech analysis, processing of biological signals, machine vibration analysis and other areas. Recently, the scale transform was also applied in multi-dimensional signal processing and used for image filtering and denoising. Discrete implementation of the scale transform can be carried out using logarithmic sampling and the well-known fast Fourier transform. Nevertheless, in the case of the uniformly sampled signals, this implementation involves resampling. An algorithm not involving resampling of the uniformly sampled signals has been derived too. In this paper, a modification of the later algorithm for discrete implementation of the direct scale transform is presented. In addition, similar concept was used to improve a recently introduced discrete implementation of the inverse scale transform. Estimation of the absolute discretization errors showed that the modified algorithms have a desirable property of yielding a smaller region of possible error magnitudes. Experimental results are obtained using artificial signals as well as signals evoked from the temporomandibular joint. In addition, discrete implementations for the separable two-dimensional direct and inverse scale transforms are derived. Experiments with image restoration and scaling through two-dimensional scale domain using the novel implementation of the separable two-dimensional scale transform pair are presented.

  11. Discrete Multiscale Analysis: A Biatomic Lattice System

    CERN Document Server

    Contra, G A Cassatella; 10.1142/S1402925110000957

    2010-01-01

    We discuss a discrete approach to the multiscale reductive perturbative method and apply it to a biatomic chain with a nonlinear interaction between the atoms. This system is important to describe the time evolution of localized solitonic excitations. We require that also the reduced equation be discrete. To do so coherently we need to discretize the time variable to be able to get asymptotic discrete waves and carry out a discrete multiscale expansion around them. Our resulting nonlinear equation will be a kind of discrete Nonlinear Schr\\"odinger equation. If we make its continuum limit, we obtain the standard Nonlinear Schr\\"odinger differential equation.

  12. Discrete Gauge Symmetries in Discrete MSSM-like Orientifolds

    CERN Document Server

    Ibanez, L E; Uranga, A M

    2012-01-01

    Motivated by the necessity of discrete Z_N symmetries in the MSSM to insure baryon stability, we study the origin of discrete gauge symmetries from open string sector U(1)'s in orientifolds based on rational conformal field theory. By means of an explicit construction, we find an integral basis for the couplings of axions and U(1) factors for all simple current MIPFs and orientifolds of all 168 Gepner models, a total of 32990 distinct cases. We discuss how the presence of discrete symmetries surviving as a subgroup of broken U(1)'s can be derived using this basis. We apply this procedure to models with MSSM chiral spectrum, concretely to all known U(3)xU(2)xU(1)xU(1) and U(3)xSp(2)xU(1)xU(1) configurations with chiral bi-fundamentals, but no chiral tensors, as well as some SU(5) GUT models. We find examples of models with Z_2 (R-parity) and Z_3 symmetries that forbid certain B and/or L violating MSSM couplings. Their presence is however relatively rare, at the level of a few percent of all cases.

  13. Discrete gauge symmetries in discrete MSSM-like orientifolds

    Science.gov (United States)

    Ibáñez, L. E.; Schellekens, A. N.; Uranga, A. M.

    2012-12-01

    Motivated by the necessity of discrete ZN symmetries in the MSSM to insure baryon stability, we study the origin of discrete gauge symmetries from open string sector U(1)'s in orientifolds based on rational conformal field theory. By means of an explicit construction, we find an integral basis for the couplings of axions and U(1) factors for all simple current MIPFs and orientifolds of all 168 Gepner models, a total of 32 990 distinct cases. We discuss how the presence of discrete symmetries surviving as a subgroup of broken U(1)'s can be derived using this basis. We apply this procedure to models with MSSM chiral spectrum, concretely to all known U(3)×U(2)×U(1)×U(1) and U(3)×Sp(2)×U(1)×U(1) configurations with chiral bi-fundamentals, but no chiral tensors, as well as some SU(5) GUT models. We find examples of models with Z2 (R-parity) and Z3 symmetries that forbid certain B and/or L violating MSSM couplings. Their presence is however relatively rare, at the level of a few percent of all cases.

  14. Discretizing a backward stochastic differential equation

    OpenAIRE

    Yinnan Zhang; Weian Zheng

    2002-01-01

    We show a simple method to discretize Pardoux-Peng's nonlinear backward stochastic differential equation. This discretization scheme also gives a numerical method to solve a class of semi-linear PDEs.

  15. Discrete and Continuous Linearizable Equations

    CERN Document Server

    Lafortune, S; Ramani, A

    1998-01-01

    We study the projective systems in both continuous and discrete settings. These systems are linearizable by construction and thus, obviously, integrable. We show that in the continuous case it is possible to eliminate all variables but one and reduce the system to a single differential equation. This equation is of the form of those singled-out by Painlevé in his quest for integrable forms. In the discrete case, we extend previous results of ours showing that, again by elimination of variables, the general projective system can be written as a mapping for a single variable. We show that this mapping is a member of the family of multilinear systems (which is not integrable in general). The continuous limit of multilinear mappings is also discussed.

  16. Discrete mathematics using a computer

    CERN Document Server

    Hall, Cordelia

    2000-01-01

    Several areas of mathematics find application throughout computer science, and all students of computer science need a practical working understanding of them. These core subjects are centred on logic, sets, recursion, induction, relations and functions. The material is often called discrete mathematics, to distinguish it from the traditional topics of continuous mathematics such as integration and differential equations. The central theme of this book is the connection between computing and discrete mathematics. This connection is useful in both directions: • Mathematics is used in many branches of computer science, in applica­ tions including program specification, datastructures,design and analysis of algorithms, database systems, hardware design, reasoning about the correctness of implementations, and much more; • Computers can help to make the mathematics easier to learn and use, by making mathematical terms executable, making abstract concepts more concrete, and through the use of software tools su...

  17. Discrete Scalar Quantum Field Theory

    CERN Document Server

    Gudder, Stan

    2016-01-01

    We begin with a description of spacetime by a 4-dimensional cubic lattice $\\sscript$. It follows from this framework that the the speed of light is the only nonzero instantaneous speed for a particle. The dual space $\\sscripthat$ corresponds to a cubic lattice of energy-momentum. This description implies that there is a discrete set of possible particle masses. We then define discrete scalar quantum fields on $\\sscript$. These fields are employed to define interaction Hamiltonians and scattering operators. Although the scattering operator $S$ cannot be computed exactly, approximations are possible. Whether $S$ is unitary is an unsolved problem. Besides the definitions of these operators, our main assumption is conservation of energy-momentum for a scattering process. This article concludes with various examples of perturbation approximations. These include simplified versions of electron-electron and electron-proton scattering as well as simple decay processes. We also define scattering cross-sections, decay ...

  18. Discrete fields on the lightcone

    CERN Document Server

    De Souza, M M

    1997-01-01

    We introduce a classical field theory based on a concept of extended causality that mimics the causality of a point- particle Classical Mechanics by imposing constraints that are equivalent to a particle initial position and velocity. It results on a description of discrete (pointwise) interactions in terms of localized particle-like fields. We find the propagators of these particle-like fields and discuss their physical meaning, properties and consequences. They are conformally invariant, singularity-free, and describing a manifestly covariant $(1+1)$-dimensional dynamics in a $(3+1)$ spacetime. Remarkably this conformal symmetry remains even for the propagation of a massive field in four spacetime dimensions. The standard formalism with its distributed fields is retrieved in terms of spacetime average of the discrete fields. Singularities are the by-products of the averaging proccess. This new formalism enlighten the meaning and the problems of field theory, and may allow a softer transition to a quantum th...

  19. Applied geometry and discrete mathematics

    CERN Document Server

    Sturm; Gritzmann, Peter; Sturmfels, Bernd

    1991-01-01

    This volume, published jointly with the Association for Computing Machinery, comprises a collection of research articles celebrating the occasion of Victor Klee's sixty-fifth birthday in September 1990. During his long career, Klee has made contributions to a wide variety of areas, such as discrete and computational geometry, convexity, combinatorics, graph theory, functional analysis, mathematical programming and optimization, and theoretical computer science. In addition, Klee made important contributions to mathematics education, mathematical methods in economics and the decision sciences, applications of discrete mathematics in the biological and social sciences, and the transfer of knowledge from applied mathematics to industry. In honor of Klee's achievements, this volume presents more than forty papers on topics related to Klee's research. While the majority of the papers are research articles, a number of survey articles are also included. Mirroring the breadth of Klee's mathematical contributions, th...

  20. Discrete symmetries in the MSSM

    Energy Technology Data Exchange (ETDEWEB)

    Schieren, Roland

    2010-12-02

    The use of discrete symmetries, especially abelian ones, in physics beyond the standard model of particle physics is discussed. A method is developed how a general, abelian, discrete symmetry can be obtained via spontaneous symmetry breaking. In addition, anomalies are treated in the path integral approach with special attention to anomaly cancellation via the Green-Schwarz mechanism. All this is applied to the minimal supersymmetric standard model. A unique Z{sup R}{sub 4} symmetry is discovered which solves the {mu}-problem as well as problems with proton decay and allows to embed the standard model gauge group into a simple group, i.e. the Z{sup R}{sub 4} is compatible with grand unification. Also the flavor problem in the context of minimal flavor violation is addressed. Finally, a string theory model is presented which exhibits the mentioned Z{sup R}{sub 4} symmetry and other desirable features. (orig.)

  1. Discrete mathematics: methods and challenges

    OpenAIRE

    Alon, Noga

    2002-01-01

    Combinatorics is a fundamental mathematical discipline as well as an essential component of many mathematical areas, and its study has experienced an impressive growth in recent years. One of the main reasons for this growth is the tight connection between Discrete Mathematics and Theoretical Computer Science, and the rapid development of the latter. While in the past many of the basic combinatorial results were obtained mainly by ingenuity and detailed reasoning, the modern theory has grown ...

  2. The remarkable discreteness of being

    Indian Academy of Sciences (India)

    Bahram Houchmandzadeh

    2014-04-01

    Life is a discrete, stochastic phenomenon: for a biological organism, the time of the two most important events of its life (reproduction and death) is random and these events change the number of individuals of the species by single units. These facts can have surprising, counterintuitive consequences. I review here three examples where these facts play, or could play, important roles: the spatial distribution of species, the structuring of biodiversity and the (Darwinian) evolution of altruistic behaviour.

  3. Manpower Analysis Using Discrete Simulation

    Science.gov (United States)

    2015-12-01

    Course STA-21 Seaman to Admiral (21st century) SQL Structured Query Language TOS Time on Station xiv THIS PAGE INTENTIONALLY LEFT BLANK...using Simkit—a widely available library based in the Java programming language for building Discrete Event Simulation (DES) models. By overriding...intervals (i.e., quarterly), while holding attrition negligible. For the purposes of modeling each new accession to the system, the Arrival

  4. Invariants of broken discrete symmetries

    CERN Document Server

    Kalozoumis, P; Diakonos, F K; Schmelcher, P

    2014-01-01

    The parity and Bloch theorems are generalized to the case of broken global symmetry. Local inversion or translation symmetries are shown to yield invariant currents that characterize wave propagation. These currents map the wave function from an arbitrary spatial domain to any symmetry-related domain. Our approach addresses any combination of local symmetries, thus applying in particular to acoustic, optical and matter waves. Nonvanishing values of the invariant currents provide a systematic pathway to the breaking of discrete global symmetries.

  5. The remarkable discreteness of being

    CERN Document Server

    Houchmandzadeh, Bahram

    2013-01-01

    Life is a discrete, stochastic phenomena : for a biological organism, the time of the two most important events of its life (reproduction and death) is random and these events change the number of individuals of the species by single units. These facts can have surprising, counter-intuitive consequences. I review here three examples where these facts play, or could play, important roles : the spatial distribution of species, the biodiversity and the (Darwinian) evolution of altruistic behavior.

  6. Discretized configurations and partial partitions

    CERN Document Server

    Abrams, Aaron; Hower, Valerie

    2010-01-01

    We show that the discretized configuration space of $k$ points in the $n$-simplex is homotopy equivalent to a wedge of spheres of dimension $n-k+1$. This space is homeomorphic to the order complex of the poset of ordered partial partitions of $\\{1,\\...,n+1\\}$ with exactly $k$ parts. We also compute the Euler characteristic in two different ways, thereby obtaining a topological proof of a combinatorial recurrence satisfied by the Stirling numbers of the second kind.

  7. Observability of discretized partial differential equations

    Science.gov (United States)

    Cohn, Stephen E.; Dee, Dick P.

    1988-01-01

    It is shown that complete observability of the discrete model used to assimilate data from a linear partial differential equation (PDE) system is necessary and sufficient for asymptotic stability of the data assimilation process. The observability theory for discrete systems is reviewed and applied to obtain simple observability tests for discretized constant-coefficient PDEs. Examples are used to show how numerical dispersion can result in discrete dynamics with multiple eigenvalues, thereby detracting from observability.

  8. Discretization of Preisach hysteresis model

    Institute of Scientific and Technical Information of China (English)

    安凯; 蔡国平

    2015-01-01

    In order to reduce the partial derivative errors in Preisach hysteresis model caused by inaccurate experimental data, the concept and correlative method of discretization of Preisach hysteresis model are proposed, the essential of which is to centralize the distribution density of Preisach hysteresis model in local region as an integral, which is defined as the weight of a certain point in that region. For the input composed of an ascending segment and a descending segment, a method to determine the initial weights together with an additional method to determine present weights is given according to the number of input ascending segments. If the number of input ascending segments increases, the weights of the corresponding points in updating rectangle are updated by adding the initial weights of corresponding points. A prominent advantage of discrete Preisach hysteresis model is its memory efficiency. Another advantage of discrete Preisach hysteresis model is that there is no function in the model, and thus, it can be expediently operated using a computer. By generalizing the above updating rectangle method to the continuous Preisach hysteresis model, identification method of distribution density can be given as well.

  9. Modelling Mobility: A Discrete Revolution

    CERN Document Server

    Clementi, Andrea; Silvestri, Riccardo

    2010-01-01

    We introduce a new approach to model and analyze \\emph{Mobility}. It is fully based on discrete mathematics and yields a class of mobility models, called the \\emph{Markov Trace} Model. This model can be seen as the discrete version of the \\emph{Random Trip} Model including all variants of the \\emph{Random Way-Point} Model \\cite{L06}. We derive fundamental properties and \\emph{explicit} analytical formulas for the \\emph{stationary distributions} yielded by the Markov Trace Model. Such results can be exploited to compute formulas and properties for concrete cases of the Markov Trace Model by just applying counting arguments. We apply the above general results to the discrete version of the \\emph{Manhattan Random Way-Point} over a square of bounded size. We get formulas for the total stationary distribution and for two important \\emph{conditional} ones: the agent spatial and destination distributions. Our method makes the analysis of complex mobile systems a feasible task. As a further evidence of this important...

  10. Discrete port-Hamiltonian systems : mixed interconnections

    NARCIS (Netherlands)

    Talasila, Viswanath; Clemente-Gallardo, J.; Schaft, A.J. van der

    2005-01-01

    Either from a control theoretic viewpoint or from an analysis viewpoint it is necessary to convert smooth systems to discrete systems, which can then be implemented on computers for numerical simulations. Discrete models can be obtained either by discretizing a smooth model, or by directly modeling

  11. Geometry and Hamiltonian mechanics on discrete spaces

    OpenAIRE

    Talasila, V.; Clemente-Gallardo, J.; van der Schaft, A. J.

    2004-01-01

    Numerical simulation is often crucial for analysing the behaviour of many complex systems which do not admit analytic solutions. To this end, one either converts a ‘smooth’ model into a discrete (in space and time) model, or models systems directly at a discrete level. The goal of this paper is to provide a discrete analogue of differential geometry, and to define on these discrete models a formal discrete Hamiltonian structure—in doing so we try to bring together various fundamental concepts...

  12. A Discrete Equivalent of the Logistic Equation

    Directory of Open Access Journals (Sweden)

    Petropoulou EugeniaN

    2010-01-01

    Full Text Available A discrete equivalent and not analogue of the well-known logistic differential equation is proposed. This discrete equivalent logistic equation is of the Volterra convolution type, is obtained by use of a functional-analytic method, and is explicitly solved using the -transform method. The connection of the solution of the discrete equivalent logistic equation with the solution of the logistic differential equation is discussed. Also, some differences of the discrete equivalent logistic equation and the well-known discrete analogue of the logistic equation are mentioned. It is hoped that this discrete equivalent of the logistic equation could be a better choice for the modelling of various problems, where different versions of known discrete logistic equations are used until nowadays.

  13. Discrete Torsion and Symmetric Products

    CERN Document Server

    Dijkgraaf, R

    1999-01-01

    In this note we point out that a symmetric product orbifold CFT can be twisted by a unique nontrivial two-cocycle of the permutation group. This discrete torsion changes the spins and statistics of corresponding second-quantized string theory making it essentially ``supersymmetric.'' The long strings of even length become fermionic (or ghosts), those of odd length bosonic. The partition function and elliptic genus can be described by a sum over stringy spin structures. The usual cubic interaction vertex is odd and nilpotent, so this construction gives rise to a DLCQ string theory with a leading quartic interaction.

  14. Radiative transfer on discrete spaces

    CERN Document Server

    Preisendorfer, Rudolph W; Stark, M; Ulam, S

    1965-01-01

    Pure and Applied Mathematics, Volume 74: Radiative Transfer on Discrete Spaces presents the geometrical structure of natural light fields. This book describes in detail with mathematical precision the radiometric interactions of light-scattering media in terms of a few well established principles.Organized into four parts encompassing 15 chapters, this volume begins with an overview of the derivations of the practical formulas and the arrangement of formulas leading to numerical solution procedures of radiative transfer problems in plane-parallel media. This text then constructs radiative tran

  15. Invariants of Broken Discrete Symmetries

    Science.gov (United States)

    Kalozoumis, P. A.; Morfonios, C.; Diakonos, F. K.; Schmelcher, P.

    2014-08-01

    The parity and Bloch theorems are generalized to the case of broken global symmetry. Local inversion or translation symmetries in one dimension are shown to yield invariant currents that characterize wave propagation. These currents map the wave function from an arbitrary spatial domain to any symmetry-related domain. Our approach addresses any combination of local symmetries, thus applying, in particular, to acoustic, optical, and matter waves. Nonvanishing values of the invariant currents provide a systematic pathway to the breaking of discrete global symmetries.

  16. Discrete geometric structures for architecture

    KAUST Repository

    Pottmann, Helmut

    2010-06-13

    The emergence of freeform structures in contemporary architecture raises numerous challenging research problems, most of which are related to the actual fabrication and are a rich source of research topics in geometry and geometric computing. The talk will provide an overview of recent progress in this field, with a particular focus on discrete geometric structures. Most of these result from practical requirements on segmenting a freeform shape into planar panels and on the physical realization of supporting beams and nodes. A study of quadrilateral meshes with planar faces reveals beautiful relations to discrete differential geometry. In particular, we discuss meshes which discretize the network of principal curvature lines. Conical meshes are among these meshes; they possess conical offset meshes at a constant face/face distance, which in turn leads to a supporting beam layout with so-called torsion free nodes. This work can be generalized to a variety of multilayer structures and laid the ground for an adapted curvature theory for these meshes. There are also efforts on segmenting surfaces into planar hexagonal panels. Though these are less constrained than planar quadrilateral panels, this problem is still waiting for an elegant solution. Inspired by freeform designs in architecture which involve circles and spheres, we present a new kind of triangle mesh whose faces\\' in-circles form a packing, i.e., the in-circles of two triangles with a common edge have the same contact point on that edge. These "circle packing (CP) meshes" exhibit an aesthetic balance of shape and size of their faces. They are closely tied to sphere packings on surfaces and to various remarkable structures and patterns which are of interest in art, architecture, and design. CP meshes constitute a new link between architectural freeform design and computational conformal geometry. Recently, certain timber structures motivated us to study discrete patterns of geodesics on surfaces. This

  17. Discrete low-discrepancy sequences

    CERN Document Server

    Angel, Omer; Martin, James B; Propp, James

    2009-01-01

    Holroyd and Propp used Hall's marriage theorem to show that, given a probability distribution pi on a finite set S, there exists an infinite sequence s_1,s_2,... in S such that for all integers k >= 1 and all s in S, the number of i in [1,k] with s_i = s differs from k pi(s) by at most 1. We prove a generalization of this result using a simple explicit algorithm. A special case of this algorithm yields an extension of Holroyd and Propp's result to the case of discrete probability distributions on infinite sets.

  18. Discrete and finite General Relativity

    CERN Document Server

    De Souza, M M; Souza, Manoelito M. de; Silveira, Robson N.

    1999-01-01

    We develop the General Theory of Relativity in a formalism with extended causality that describes physical interaction through discrete, transversal and localized pointlike fields. The homogeneous field equations are then solved for a finite, singularity-free, point-like field that we associate to a ``classical graviton". The standard Einstein's continuous formalism is retrieved by means of an averaging process, and its continuous solutions are determined by the chsosen imposed symetry. The Schwarzschild metric is obtained by the imposition of spherical symmetry on the averaged field.

  19. Fundamental approach to discrete mathematics

    CERN Document Server

    Acharjya, DP

    2009-01-01

    About the Book: The book `Fundamental Approach to Discrete Mathematics` is a required part of pursuing a computer science degree at most universities. It provides in-depth knowledge to the subject for beginners and stimulates further interest in the topic. The salient features of this book include: Strong coverage of key topics involving recurrence relation, combinatorics, Boolean algebra, graph theory and fuzzy set theory. Algorithms and examples integrated throughout the book to bring clarity to the fundamental concepts. Each concept and definition is followed by thoughtful examples.

  20. Discrete gravity from statistical mechanics

    CERN Document Server

    Romano, Antonio Enea

    2011-01-01

    We show how to construct space time lattices with a Regge action proportional to the energy of a given Ising or Potts model macrostate. This allows to take advantage of the existence of exact solutions for these models to calculate the quantum wave function of the universe using the sum over the histories approach to quantum gravity. Motivated by this isomorphism we show how the Regge equations, i.e. the discrete equivalent of the vacuum Einstein equations, can be derived using statistical mechanics under the assumption that the energy of a given space time geometry is proportional to the Regge action.

  1. Entwinement in discretely gauged theories

    Science.gov (United States)

    Balasubramanian, V.; Bernamonti, A.; Craps, B.; De Jonckheere, T.; Galli, F.

    2016-12-01

    We develop the notion of "entwinement" to characterize the amount of quantum entanglement between internal, discretely gauged degrees of freedom in a quantum field theory. This concept originated in the program of reconstructing spacetime from entanglement in holographic duality. We define entwinement formally in terms of a novel replica method which uses twist operators charged in a representation of the discrete gauge group. In terms of these twist operators we define a non-local, gauge-invariant object whose expectation value computes entwinement in a standard replica limit. We apply our method to the computation of entwinement in symmetric orbifold conformal field theories in 1+1 dimensions, which have an S N gauging. Such a theory appears in the weak coupling limit of the D1-D5 string theory which is dual to AdS3 at strong coupling. In this context, we show how certain kinds of entwinement measure the lengths, in units of the AdS scale, of non-minimal geodesics present in certain excited states of the system which are gravitationally described as conical defects and the M = 0 BTZ black hole. The possible types of entwinement that can be computed define a very large new class of quantities characterizing the fine structure of quantum wavefunctions.

  2. Supervised Discrete Hashing With Relaxation.

    Science.gov (United States)

    Gui, Jie; Liu, Tongliang; Sun, Zhenan; Tao, Dacheng; Tan, Tieniu

    2016-12-29

    Data-dependent hashing has recently attracted attention due to being able to support efficient retrieval and storage of high-dimensional data, such as documents, images, and videos. In this paper, we propose a novel learning-based hashing method called ''supervised discrete hashing with relaxation'' (SDHR) based on ''supervised discrete hashing'' (SDH). SDH uses ordinary least squares regression and traditional zero-one matrix encoding of class label information as the regression target (code words), thus fixing the regression target. In SDHR, the regression target is instead optimized. The optimized regression target matrix satisfies a large margin constraint for correct classification of each example. Compared with SDH, which uses the traditional zero-one matrix, SDHR utilizes the learned regression target matrix and, therefore, more accurately measures the classification error of the regression model and is more flexible. As expected, SDHR generally outperforms SDH. Experimental results on two large-scale image data sets (CIFAR-10 and MNIST) and a large-scale and challenging face data set (FRGC) demonstrate the effectiveness and efficiency of SDHR.

  3. Entwinement in discretely gauged theories

    CERN Document Server

    Balasubramanian, V; Craps, B; De Jonckheere, T; Galli, F

    2016-01-01

    We develop the notion of entwinement to characterize the amount of quantum entanglement between internal, discretely gauged degrees of freedom in a quantum field theory. This concept originated in the program of reconstructing spacetime from entanglement in holographic duality. We define entwinement formally in terms of a novel replica method which uses twist operators charged in a representation of the discrete gauge group. In terms of these twist operators we define a non-local, gauge-invariant object whose expectation value computes entwinement in a standard replica limit. We apply our method to the computation of entwinement in symmetric orbifold conformal field theories in 1+1 dimensions, which have an $S_N$ gauging. Such a theory appears in the weak coupling limit of the D1-D5 string theory which is dual to AdS$_3$ at strong coupling. In this context, we show how certain kinds of entwinement measure the lengths, in units of the AdS scale, of non-minimal geodesics present in certain excited states of the...

  4. Discrete auroras and magnetotail processes.

    Science.gov (United States)

    Lyons, L. R.

    Important information about magnetospheric phenomena associated with auroras and substorms can be inferred from low-altitude auroral observations. Satellite observations have shown that discrete auroral arcs lie within a boundary plasma sheet (BPS) region that is outside the central plasma sheet (CPS). The observations imply that arcs are generated along BPS field lines by magnetospheric processes that form large, perpendicular electric field structures. The BPS and the arc generation processes apparently lie along field lines that are in the vicinity of the boundary between open and closed field lines and cross the tail (or magnetopause) current sheet. Ground-based observations show that the first indication of a substorm onset is the brightening of a quiet, discrete arc. This suggests that substorms are initiated along the BPS field lines associated with arc generation, and not within the CPS. Finally, auroral observations have shown that the area of open, polar-cap field lines varies considerably during periods of geomagnetic activity. Expansion of the polar cap has the potential for releasing trapped plasma sheet particles along freshly open field lines. The resulting evacuation of field lines has the potential for being an important loss process for the plasma sheet and for being a source of tailward flows and energetic particle bursts in the tail.

  5. Application of network methods for understanding evolutionary dynamics in discrete habitats.

    Science.gov (United States)

    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.

  6. Solvation of chromone using combined Discrete/SCRF models

    Science.gov (United States)

    Alemán, Carlos; Galembeck, Sergio E.

    1998-06-01

    The solvation of chromone has been investigated using three different combined Discrete/SCRF models. Four chromone-H 2O complexes and one chromone-4H 2O complex were obtained from geometry optimizations at the HF/6-31G(d) level. Three SCRF methods (PCM/6-31G(d), PCM/AM1 and SM2/AM1) were applied to such complexes in order to: (1) evaluate the reliability of the combined Discrete/SCRF models; (2) investigate the effects of the explicit water molecules on the free energy of solvation; and (3) analyze the characteristics of the different solvation sites of chromone. The results show that explicit solvent molecules exert a large influence on the free energy of solvation of a given molecular system providing some information about the solvation sites. Thus, the interaction of the carbonyl oxygen of chromone with the explicit water molecules is stronger than interaction provided by the ether oxygen, providing the complexes with the former interaction a more hydrophobic free energy of solvation than those with the latter. On the other hand, the comparison of the free energies of solvation for solutes with explicit water molecules in the first hydration shell and the free energies of solvation of the molecular system computed in an all-continuum approach reveals that the combined Discrete/SCRF models constitute a very reasonable strategy.

  7. Discrete quantum geometries and their effective dimension

    CERN Document Server

    Thürigen, Johannes

    2015-01-01

    In several approaches towards a quantum theory of gravity, such as group field theory and loop quantum gravity, quantum states and histories of the geometric degrees of freedom turn out to be based on discrete spacetime. The most pressing issue is then how the smooth geometries of general relativity, expressed in terms of suitable geometric observables, arise from such discrete quantum geometries in some semiclassical and continuum limit. In this thesis I tackle the question of suitable observables focusing on the effective dimension of discrete quantum geometries. For this purpose I give a purely combinatorial description of the discrete structures which these geometries have support on. As a side topic, this allows to present an extension of group field theory to cover the combinatorially larger kinematical state space of loop quantum gravity. Moreover, I introduce a discrete calculus for fields on such fundamentally discrete geometries with a particular focus on the Laplacian. This permits to define the ef...

  8. A Note on Discrete Einstein Metric

    CERN Document Server

    Ge, Huabin

    2015-01-01

    In this short note, we prove that the space of all admissible piecewise linear metrics parameterized by length square on a triangulated manifolds is a convex cone. We further study Regge's Einstein-Hilbert action and give a much more reasonable definition of discrete Einstein metric than our former version in \\cite{G}. Finally, we introduce a discrete Ricci flow for three dimensional triangulated manifolds, which is closely related to the existence of discrete Einstein metrics.

  9. Discrete complex analysis on isoradial graphs

    OpenAIRE

    Chelkak, Dmitry; Smirnov, Stanislav

    2008-01-01

    We study discrete complex analysis and potential theory on a large family of planar graphs, the so-called isoradial ones. Along with discrete analogues of several classical results, we prove uniform convergence of discrete harmonic measures, Green's functions and Poisson kernels to their continuous counterparts. Among other applications, the results can be used to establish universality of the critical Ising and other lattice models.

  10. Discrete calculus methods for counting

    CERN Document Server

    Mariconda, Carlo

    2016-01-01

    This book provides an introduction to combinatorics, finite calculus, formal series, recurrences, and approximations of sums. Readers will find not only coverage of the basic elements of the subjects but also deep insights into a range of less common topics rarely considered within a single book, such as counting with occupancy constraints, a clear distinction between algebraic and analytical properties of formal power series, an introduction to discrete dynamical systems with a thorough description of Sarkovskii’s theorem, symbolic calculus, and a complete description of the Euler-Maclaurin formulas and their applications. Although several books touch on one or more of these aspects, precious few cover all of them. The authors, both pure mathematicians, have attempted to develop methods that will allow the student to formulate a given problem in a precise mathematical framework. The aim is to equip readers with a sound strategy for classifying and solving problems by pursuing a mathematically rigorous yet ...

  11. Modeling discrete competitive facility location

    CERN Document Server

    Karakitsiou, Athanasia

    2015-01-01

    This book presents an up-to-date review of modeling and optimization approaches for location problems along with a new bi-level programming methodology which captures the effect of competition of both producers and customers on facility location decisions. While many optimization approaches simplify location problems by assuming decision making in isolation, this monograph focuses on models which take into account the competitive environment in which such decisions are made. New insights in modeling, algorithmic and theoretical possibilities are opened by this approach and new applications are possible. Competition on equal term plus competition between market leader and followers are considered in this study, consequently bi-level optimization methodology is emphasized and further developed. This book provides insights regarding modeling complexity and algorithmic approaches to discrete competitive location problems. In traditional location modeling, assignment of customer demands to supply sources are made ...

  12. Efficient Discretization of Stochastic Integrals

    CERN Document Server

    Fukasawa, Masaaki

    2012-01-01

    Sharp asymptotic lower bounds of the expected quadratic variation of discretization error in stochastic integration are given. The theory relies on inequalities for the kurtosis and skewness of a general random variable which are themselves seemingly new. Asymptotically efficient schemes which attain the lower bounds are constructed explicitly. The result is directly applicable to practical hedging problem in mathematical finance; it gives an asymptotically optimal way to choose rebalancing dates and portofolios with respect to transaction costs. The asymptotically efficient strategies in fact reflect the structure of transaction costs. In particular a specific biased rebalancing scheme is shown to be superior to unbiased schemes if transaction costs follow a convex model. The problem is discussed also in terms of the exponential utility maximization.

  13. Discretized Volumes in Numerical Methods

    CERN Document Server

    Antal, Miklós

    2007-01-01

    We present two techniques novel in numerical methods. The first technique compiles the domain of the numerical methods as a discretized volume. Congruent elements are glued together to compile the domain over which the solution of a boundary value problem is sought. We associate a group and a graph to that volume. When the group is symmetry of the boundary value problem under investigation, one can specify the structure of the solution, and find out if there are equispectral volumes of a given type. The second technique uses a complex mapping to transplant the solution from volume to volume and a correction function. Equation for the correction function is given. A simple example demonstrates the feasibility of the suggested method.

  14. Quantum evolution by discrete measurements

    Energy Technology Data Exchange (ETDEWEB)

    Roa, L [Center for Quantum Optics and Quantum Information, Departamento de Fisica, Universidad de Concepcion, Casilla 160-C, Concepcion (Chile); Guevara, M L Ladron de [Departamento de Fisica, Universidad Catolica del Norte, Casilla 1280, Antofagasta (Chile); Delgado, A [Center for Quantum Optics and Quantum Information, Departamento de Fisica, Universidad de Concepcion, Casilla 160-C, Concepcion (Chile); Olivares-RenterIa, G [Center for Quantum Optics and Quantum Information, Departamento de Fisica, Universidad de Concepcion, Casilla 160-C, Concepcion (Chile); Klimov, A B [Departamento de Fisica, Universidad de Guadalajara, Revolucion 1500, 44420 Guadalajara, Jalisco (Mexico)

    2007-10-15

    In this article we review two ways of driving a quantum system to a known pure state via a sequence discrete of von Neumann measurements. The first of them assumes that the initial state of the system is unknown, and the evolution is attained only with the help of two non-commuting observables. For this method, the overall success probability is maximized when the eigentstates of the involved observables constitute mutually unbiased bases. The second method assumes the initial state is known and it uses N observables which are consecutively measured to make the state of the system approach the target state. The probability of success of this procedure converges to 1 as the number of observables increases.

  15. Lepton mixing and discrete symmetries

    Science.gov (United States)

    Hernandez, D.; Smirnov, A. Yu.

    2012-09-01

    The pattern of lepton mixing can emerge from breaking a flavor symmetry in different ways in the neutrino and charged lepton Yukawa sectors. In this framework, we derive the model-independent conditions imposed on the mixing matrix by the structure of discrete groups of the von Dyck type which include A4, S4, and A5. We show that, in general, these conditions lead to at least two equations for the mixing parameters (angles and CP phase δ). These constraints, which correspond to unbroken residual symmetries, are consistent with nonzero 13 mixing and deviations from maximal 2-3 mixing. For the simplest case, which leads to an S4 model and reproduces the allowed values of the mixing angles, we predict δ=(90°-120°).

  16. Weak complementarity from discrete symmetries

    CERN Document Server

    Merlo, Luca

    2009-01-01

    The neutrino oscillation data find a good approximation in the so-called tri-bimaximal pattern. Recently a paper appeared showing that also the bimaximal pattern, which is already ruled out by the measurements, could be a very good starting point in order to describe the lepton mixing. In this paper I review both the flavour structures and then I present an explicit flavour model based on the discrete group S4, in which the PMNS mixing matrix is of the bimaximal form in first approximation and after it receives corrections which bring it in agreement with the data. The resulting spectrum of light neutrinos shows a moderate normal hierarchy and is compatible, within large ambiguities, with the constraints from leptogenesis as an explanation of the baryon asymmetry in the Universe.

  17. On the geometry of discret Michell trusses

    DEFF Research Database (Denmark)

    Almegaard, Henrik

    2011-01-01

    given by Michell in 1904. A set of simple design rules are extracted and it is indicated how these rules can be used to construct discrete Michell truss geometries. A number of geometrical optimized discrete examples of known Michell trusses are presented and they meet these design rules very well.......This paper concerns design of two-dimensional minimum weight trusses with a limited number of bars and nodes, so called discrete Michell trusses. It is shown that the geometrical properties for such discrete systems found by Prager in 1978, is analogues to the properties for continuous systems...

  18. Three Approaches in Computational Geometry and Topology : Persistent Homology, Discrete Differential Geometry and Discrete Morse Theory

    OpenAIRE

    Botnan, Magnus Bakke

    2011-01-01

    We study persistent homology, methods in discrete differential geometry and discrete Morse theory. Persistent homology is applied to computational biology and range image analysis. Theory from differential geometry is used to define curvature estimates of triangulated hypersurfaces. In particular, a well-known method for triangulated surfacesis generalised to hypersurfaces of any dimension. The thesis concludesby discussing a discrete analogue of Morse theory.

  19. Geometry and Hamiltonian mechanics on discrete spaces

    NARCIS (Netherlands)

    Talasila, V.; Clemente Gallardo, J.J.; Clemente-Gallardo, J.; van der Schaft, Arjan

    2004-01-01

    Numerical simulation is often crucial for analysing the behaviour of many complex systems which do not admit analytic solutions. To this end, one either converts a 'smooth' model into a discrete (in space and time) model, or models systems directly at a discrete level. The goal of this paper is to

  20. Current Density and Continuity in Discretized Models

    Science.gov (United States)

    Boykin, Timothy B.; Luisier, Mathieu; Klimeck, Gerhard

    2010-01-01

    Discrete approaches have long been used in numerical modelling of physical systems in both research and teaching. Discrete versions of the Schrodinger equation employing either one or several basis functions per mesh point are often used by senior undergraduates and beginning graduate students in computational physics projects. In studying…

  1. Discretization vs. Rounding Error in Euler's Method

    Science.gov (United States)

    Borges, Carlos F.

    2011-01-01

    Euler's method for solving initial value problems is an excellent vehicle for observing the relationship between discretization error and rounding error in numerical computation. Reductions in stepsize, in order to decrease discretization error, necessarily increase the number of steps and so introduce additional rounding error. The problem is…

  2. Discretization vs. Rounding Error in Euler's Method

    Science.gov (United States)

    Borges, Carlos F.

    2011-01-01

    Euler's method for solving initial value problems is an excellent vehicle for observing the relationship between discretization error and rounding error in numerical computation. Reductions in stepsize, in order to decrease discretization error, necessarily increase the number of steps and so introduce additional rounding error. The problem is…

  3. Discrete integrable system and its integrable coupling

    Institute of Scientific and Technical Information of China (English)

    LI Zhu

    2009-01-01

    This paper derives new discrete integrable system based on discrete isospectral problem. It shows that the hierarchy is completely integrable in the Liouville sense and possesses bi-Hamiltonian structure. Finally, integrable couplings of the obtained system is given by means of semi-direct sums of Lie algebras.

  4. Type IIB orientifolds with discrete torsion

    CERN Document Server

    Karp, R L; Witten, Louis; Karp, Robert L; Witten, Louis

    2001-01-01

    We consider compact four-dimensional ${\\bf Z_N}\\times {\\bf Z_M}$ type IIB orientifolds, for certain values of $N$ and $M$. We allow the additional feature of discrete torsion and discuss the modification of the consistency conditions arising from tadpole cancellation. We point out the differences between the cases with and without discrete torsion.

  5. Quantum dynamical entropies in discrete classical chaos

    Energy Technology Data Exchange (ETDEWEB)

    Benatti, Fabio [Dipartimento di Fisica Teorica, Universita di Trieste, Strada Costiera 11, 34014 Trieste (Italy); Cappellini, Valerio [Dipartimento di Fisica Teorica, Universita di Trieste, Strada Costiera 11, 34014 Trieste (Italy); Zertuche, Federico [Instituto de Matematicas, UNAM, Unidad Cuernavaca, AP 273-3, Admon. 3, 62251 Cuernavaca, Morelos (Mexico)

    2004-01-09

    We discuss certain analogies between quantization and discretization of classical systems on manifolds. In particular, we will apply the quantum dynamical entropy of Alicki and Fannes to numerically study the footprints of chaos in discretized versions of hyperbolic maps on the torus.

  6. Discrete Riccati equation solutions: Distributed algorithms

    Directory of Open Access Journals (Sweden)

    D. G. Lainiotis

    1996-01-01

    Full Text Available In this paper new distributed algorithms for the solution of the discrete Riccati equation are introduced. The algorithms are used to provide robust and computational efficient solutions to the discrete Riccati equation. The proposed distributed algorithms are theoretically interesting and computationally attractive.

  7. Crum's Theorem for `Discrete' Quantum Mechanics

    OpenAIRE

    Odake, Satoru; Sasaki, Ryu

    2009-01-01

    In one-dimensional quantum mechanics, or the Sturm-Liouville theory, Crum's theorem describes the relationship between the original and the associated Hamiltonian systems, which are iso-spectral except for the lowest energy state. Its counterpart in `discrete' quantum mechanics is formulated algebraically, elucidating the basic structure of the discrete quantum mechanics, whose Schr\\"odinger equation is a difference equation.

  8. Nonlocality and discrete cellular methods in optics

    NARCIS (Netherlands)

    Wijers, C.M.J.; Boeij, de P.L.

    2001-01-01

    A subdivision of space into discrete cells underlies the traditional discrete dipole model. This model presumes that only nonlocal electric interactions between cells govern the electromagnetic response of a condensed matter system. Apart from the case of simple dielectrics, this is not realistic. C

  9. Geometry and Hamiltonian mechanics on discrete spaces

    NARCIS (Netherlands)

    Talasila, V.; Clemente-Gallardo, J.; Schaft, A.J. van der

    2004-01-01

    Numerical simulation is often crucial for analysing the behaviour of many complex systems which do not admit analytic solutions. To this end, one either converts a ‘smooth’ model into a discrete (in space and time) model, or models systems directly at a discrete level. The goal of this paper is to p

  10. Geometry and Hamiltonian mechanics on discrete spaces

    NARCIS (Netherlands)

    Talasila, V.; Clemente-Gallardo, J.; Schaft, van der A.J.

    2004-01-01

    Numerical simulation is often crucial for analysing the behaviour of many complex systems which do not admit analytic solutions. To this end, one either converts a 'smooth' model into a discrete (in space and time) model, or models systems directly at a discrete level. The goal of this paper is to p

  11. Interface discrete light bullets in waveguide arrays.

    Science.gov (United States)

    Mihalache, Dumitru; Mazilu, Dumitru; Lederer, Falk; Kivshar, Yuri S

    2007-08-01

    We analyze spatiotemporal light localization at the interface separating two different periodic photonic lattices. We demonstrate the existence of a novel class of continuous-discrete spatiotemporal solitons propagating along the interface, including hybrid staggered-unstaggered discrete light bullets with tails belonging to spectral gaps of different types.

  12. Discrete/PWM Ballast-Resistor Controller

    Science.gov (United States)

    King, Roger J.

    1994-01-01

    Circuit offers low switching loss and automatic compensation for failure of ballast resistor. Discrete/PWM ballast-resistor controller improved shunt voltage-regulator circuit designed to supply power from high-resistance source to low-impedance bus. Provides both coarse discrete voltage levels (by switching of ballast resistors) and continuous fine control of voltage via pulse-width modulation.

  13. Standing waves for discrete nonlinear Schrodinger equations

    OpenAIRE

    Ming Jia

    2016-01-01

    The discrete nonlinear Schrodinger equation is a nonlinear lattice system that appears in many areas of physics such as nonlinear optics, biomolecular chains and Bose-Einstein condensates. By using critical point theory, we establish some new sufficient conditions on the existence results of standing waves for the discrete nonlinear Schrodinger equations. We give an appropriate example to illustrate the conclusion obtained.

  14. Conservative discretization of the Landau collision integral

    CERN Document Server

    Hirvijoki, Eero

    2016-01-01

    We describe a density, momentum, and energy conserving discretization of the nonlinear Landau collision integral. Our algorithm is suitable for both the finite-element and discontinuous Galerkin methods and does not require structured meshes. The conservation laws for the discretization are proven algebraically and demonstrated numerically for an axially symmetric nonlinear relaxation problem.

  15. Neutrino mass, mixing and discrete symmetries

    CERN Document Server

    Smirnov, Alexei Y

    2013-01-01

    Status of the discrete symmetry approach to explanation of the lepton masses and mixing is summarized in view of recent experimental results, in particular, establishing relatively large 1-3 mixing. The lepton mixing can originate from breaking of discrete flavor symmetry $G_f$ to different residual symmetries $G_{\\ell}$ and $G_\

  16. Quantum-like diffusion over discrete sets

    Energy Technology Data Exchange (ETDEWEB)

    Battaglia, Demian; Rasetti, Mario

    2003-06-23

    In the present Letter, a discrete differential calculus is introduced and used to describe dynamical systems over arbitrary graphs. The discretization of space and time allows the derivation of Heisenberg-like uncertainty inequalities and of a Schroedinger-like equation of motion, without need of any quantization procedure.

  17. Rappertk: a versatile engine for discrete restraint-based conformational sampling of macromolecules

    Directory of Open Access Journals (Sweden)

    Karmali Anjum M

    2007-03-01

    Full Text Available Abstract Background Macromolecular structures are modeled by conformational optimization within experimental and knowledge-based restraints. Discrete restraint-based sampling generates high-quality structures within these restraints and facilitates further refinement in a continuous all-atom energy landscape. This approach has been used successfully for protein loop modeling, comparative modeling and electron density fitting in X-ray crystallography. Results Here we present a software toolkit (Rappertk which generalizes discrete restraint-based sampling for use in structural biology. Modular design and multi-layered architecture enables Rappertk to sample conformations of any macromolecule at many levels of detail and within a variety of experimental restraints. Performance against a Cα-tracing benchmark shows that the efficiency has not suffered despite the overhead required by this flexibility. We demonstrate the toolkit's capabilities by building high-quality β-sheets and by introducing restraint-driven sampling. RNA sampling is demonstrated by rebuilding a protein-RNA interface. Ability to construct arbitrary ligands is used in sampling protein-ligand interfaces within electron density. Finally, secondary structure and shape information derived from EM are combined to generate multiple conformations of a protein consistent with the observed density. Conclusion Through its modular design and ease of use, Rappertk enables exploration of a wide variety of interesting avenues in structural biology. This toolkit, with illustrative examples, is freely available to academic users from http://www-cryst.bioc.cam.ac.uk/~swanand/mysite/rtk/index.html.

  18. Continuous Attributes Discretization Algorithm based on FPGA

    Directory of Open Access Journals (Sweden)

    Guoqiang Sun

    2013-07-01

    Full Text Available The paper addresses the problem of Discretization of continuous attributes in rough set. Discretization of continuous attributes is an important part of rough set theory because most of data that we usually gain are continuous data. In order to improve processing speed of discretization, we propose a FPGA-based discretization algorithm of continuous attributes making use of the speed advantage of FPGA. Combined attributes dependency degree of rough ret, the discretization system was divided into eight modules according to block design. This method can save much time of pretreatment in rough set and improve operation efficiency. Extensive experiments on a certain fighter fault diagnosis validate the effectiveness of the algorithm.  

  19. Handbook on modelling for discrete optimization

    CERN Document Server

    Pitsoulis, Leonidas; Williams, H

    2006-01-01

    The primary objective underlying the Handbook on Modelling for Discrete Optimization is to demonstrate and detail the pervasive nature of Discrete Optimization. While its applications cut across an incredibly wide range of activities, many of the applications are only known to specialists. It is the aim of this handbook to correct this. It has long been recognized that "modelling" is a critically important mathematical activity in designing algorithms for solving these discrete optimization problems. Nevertheless solving the resultant models is also often far from straightforward. In recent years it has become possible to solve many large-scale discrete optimization problems. However, some problems remain a challenge, even though advances in mathematical methods, hardware, and software technology have pushed the frontiers forward. This handbook couples the difficult, critical-thinking aspects of mathematical modeling with the hot area of discrete optimization. It will be done in an academic handbook treatment...

  20. Quantum Mechanics on discrete space and time

    CERN Document Server

    Lorente, M

    2004-01-01

    We propose the assumption of quantum mechanics on a discrete space and time, which implies the modification of mathematical expressions for some postulates of quantum mechanics. In particular we have a Hilbert space where the vectors are complex functions of discrete variable. As a concrete example we develop a discrete analog of the one-dimensional quantum harmonic oscillator, using the dependence of the Wigner functions in terms of Kravchuk polynomials. In this model the position operator has a discrete spectrum given by one index of the Wigner functions, in the same way that the energy eigenvalues are given by the other matricial index. Similar picture can be made for other models where the differential equation and their solutions correspond to the continuous limit of some difference operator and orthogonal polynomial of discrete variable.

  1. Generalized exponential function and discrete growth models

    Science.gov (United States)

    Souto Martinez, Alexandre; Silva González, Rodrigo; Lauri Espíndola, Aquino

    2009-07-01

    Here we show that a particular one-parameter generalization of the exponential function is suitable to unify most of the popular one-species discrete population dynamic models into a simple formula. A physical interpretation is given to this new introduced parameter in the context of the continuous Richards model, which remains valid for the discrete case. From the discretization of the continuous Richards’ model (generalization of the Gompertz and Verhulst models), one obtains a generalized logistic map and we briefly study its properties. Notice, however that the physical interpretation for the introduced parameter persists valid for the discrete case. Next, we generalize the (scramble competition) θ-Ricker discrete model and analytically calculate the fixed points as well as their stabilities. In contrast to previous generalizations, from the generalized θ-Ricker model one is able to retrieve either scramble or contest models.

  2. Discrete multiscale wavelet shrinkage and integrodifferential equations

    Science.gov (United States)

    Didas, S.; Steidl, G.; Weickert, J.

    2008-04-01

    We investigate the relation between discrete wavelet shrinkage and integrodifferential equations in the context of simplification and denoising of one-dimensional signals. In the continuous setting, strong connections between these two approaches were discovered in 6 (see references). The key observation is that the wavelet transform can be understood as derivative operator after the convolution with a smoothing kernel. In this paper, we extend these ideas to the practically relevant discrete setting with both orthogonal and biorthogonal wavelets. In the discrete case, the behaviour of the smoothing kernels for different scales requires additional investigation. The results of discrete multiscale wavelet shrinkage and related discrete versions of integrodifferential equations are compared with respect to their denoising quality by numerical experiments.

  3. Succinct Sampling from Discrete Distributions

    DEFF Research Database (Denmark)

    Bringmann, Karl; Larsen, Kasper Green

    2013-01-01

    We revisit the classic problem of sampling from a discrete distribution: Given n non-negative w-bit integers x_1,...,x_n, the task is to build a data structure that allows sampling i with probability proportional to x_i. The classic solution is Walker's alias method that takes, when implemented...... on a Word RAM, O(n) preprocessing time, O(1) expected query time for one sample, and n(w+2 lg n+o(1)) bits of space. Using the terminology of succinct data structures, this solution has redundancy 2n lg n+o(n) bits, i.e., it uses 2n lg n+o(n) bits in addition to the information theoretic minimum required...... requirement of the classic solution for a fundamental sampling problem, on the other hand, they provide the strongest known separation between the systematic and non-systematic case for any data structure problem. Finally, we also believe our upper bounds are practically efficient and simpler than Walker...

  4. Succinct Sampling from Discrete Distributions

    DEFF Research Database (Denmark)

    Bringmann, Karl; Larsen, Kasper Green

    2013-01-01

    We revisit the classic problem of sampling from a discrete distribution: Given n non-negative w-bit integers x_1,...,x_n, the task is to build a data structure that allows sampling i with probability proportional to x_i. The classic solution is Walker's alias method that takes, when implemented...... on a Word RAM, O(n) preprocessing time, O(1) expected query time for one sample, and n(w+2 lg n+o(1)) bits of space. Using the terminology of succinct data structures, this solution has redundancy 2n lg n+o(n) bits, i.e., it uses 2n lg n+o(n) bits in addition to the information theoretic minimum required...... in redundancy by a factor of Omega(log n) over the alias method for r = n, even though the alias method is not systematic. Moreover, we complement our data structure with a lower bound showing that this trade-off is tight for systematic data structures. In the non-systematic case, in which the input numbers may...

  5. Existence and Stability of Compact-Like Discrete Breather in Discrete One-Dimensional Monatomic Chains

    Institute of Scientific and Technical Information of China (English)

    XU Quan; TIAN Qiang

    2007-01-01

    @@ Compact-like discrete breathers in discrete one-dimensional monatomic chains are investigated by discussing a generalized discrete one-dimensional monatomic model. It is proven that compact-like discrete breathers exist not only in soft φ4 potential but also in hard φ4 potential and K4 chains. The measurements of compact-like discrete breathers' core in soft and hard φ4 potential are determined by coupling parameter K4, while the measurements of compact-like discrete breathers' core in K4 chains are not related to coupling parameter K4. The stabilities of compact-like discrete breathers correlate closely to coupling parameter K4 and the boundary condition of lattice.

  6. Compatible Spatial Discretizations for Partial Differential Equations

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, Douglas, N, ed.

    2004-11-25

    From May 11--15, 2004, the Institute for Mathematics and its Applications held a hot topics workshop on Compatible Spatial Discretizations for Partial Differential Equations. The numerical solution of partial differential equations (PDE) is a fundamental task in science and engineering. The goal of the workshop was to bring together a spectrum of scientists at the forefront of the research in the numerical solution of PDEs to discuss compatible spatial discretizations. We define compatible spatial discretizations as those that inherit or mimic fundamental properties of the PDE such as topology, conservation, symmetries, and positivity structures and maximum principles. A wide variety of discretization methods applied across a wide range of scientific and engineering applications have been designed to or found to inherit or mimic intrinsic spatial structure and reproduce fundamental properties of the solution of the continuous PDE model at the finite dimensional level. A profusion of such methods and concepts relevant to understanding them have been developed and explored: mixed finite element methods, mimetic finite differences, support operator methods, control volume methods, discrete differential forms, Whitney forms, conservative differencing, discrete Hodge operators, discrete Helmholtz decomposition, finite integration techniques, staggered grid and dual grid methods, etc. This workshop seeks to foster communication among the diverse groups of researchers designing, applying, and studying such methods as well as researchers involved in practical solution of large scale problems that may benefit from advancements in such discretizations; to help elucidate the relations between the different methods and concepts; and to generally advance our understanding in the area of compatible spatial discretization methods for PDE. Particular points of emphasis included: + Identification of intrinsic properties of PDE models that are critical for the fidelity of numerical

  7. Higher dimensional discrete Cheeger inequalities

    Directory of Open Access Journals (Sweden)

    Anna Gundert

    2015-01-01

    Full Text Available For graphs there exists a strong connection between spectral and combinatorial expansion properties. This is expressed, e.g., by the discrete Cheeger inequality, the lower bound of which states that $\\lambda(G \\leq h(G$, where $\\lambda(G$ is the second smallest eigenvalue of the Laplacian of a graph $G$ and $h(G$ is the Cheeger constant measuring the edge expansion of $G$. We are interested in generalizations of expansion properties to finite simplicial complexes of higher dimension (or uniform hypergraphs. Whereas higher dimensional Laplacians were introduced already in 1945 by Eckmann, the generalization of edge expansion to simplicial complexes is not straightforward. Recently, a topologically motivated notion analogous to edge expansion that is based on $\\mathbb{Z}_2$-cohomology was introduced by Gromov and independently by Linial, Meshulam and Wallach. It is known that for this generalization there is no direct higher dimensional analogue of the lower bound of the Cheeger inequality. A different, combinatorially motivated generalization of the Cheeger constant, denoted by $h(X$, was studied by Parzanchevski, Rosenthal and Tessler. They showed that indeed $\\lambda(X \\leq h(X$, where $\\lambda(X$ is the smallest non-trivial eigenvalue of the ($(k-1$-dimensional upper Laplacian, for the case of $k$-dimensional simplicial complexes $X$ with complete $(k-1$-skeleton. Whether this inequality also holds for $k$-dimensional complexes with non-com\\-plete$(k-1$-skeleton has been an open question.We give two proofs of the inequality for arbitrary complexes. The proofs differ strongly in the methods and structures employed,and each allows for a different kind of additional strengthening of the original result.

  8. On the equivalence of the discrete nonlinear Schr\\"odinger equation and the discrete isotropic Heisenberg magnet

    OpenAIRE

    Hoffmann, Tim

    1999-01-01

    The equivalence of the discrete isotropic Heisenberg magnet (IHM) model and the discrete nonlinear Schr\\"odinger equation (NLSE) given by Ablowitz and Ladik is shown. This is used to derive the equivalence of their discretization with the one by Izergin and Korepin. Moreover a doubly discrete IHM is presented that is equivalent to Ablowitz' and Ladiks doubly discrete NLSE.

  9. Unified systolic array for fast computation of the discrete cosine transform, discrete sine transform, and discrete Hartley transform

    Science.gov (United States)

    Pan, Sung B.; Park, Rae-Hong

    1997-12-01

    A two-dimensional (2-D) very large scale integration (VLSI) architecture using a unified systolic array for fast computation of the discrete cosine transform (DCT), the discrete sine transform (DST), and the discrete Hartley transform (DHT) is proposed. The N-point discrete transform is decomposed into even- and odd-numbered frequency samples and they are computed independently at the same time. The proposed unified systolic array architecture can compute the DCT, the DST, and the DHT by defining different coefficient values specific for each transform. We also present another architecture for computation of the DHT, a modified version of the unified systolic array structure, which is faster than the unified architecture by a factor of 2. In addition, the proposed unified architecture can be employed for computation of the inverse DCT (IDCT), the inverse DST (IDST), and the inverse DHT (IDHT) with some modifications.

  10. Hairs of discrete symmetries and gravity

    Directory of Open Access Journals (Sweden)

    Kang Sin Choi

    2017-06-01

    Full Text Available Gauge symmetries are known to be respected by gravity because gauge charges carry flux lines, but global charges do not carry flux lines and are not conserved by gravitational interaction. For discrete symmetries, they are spontaneously broken in the Universe, forming domain walls. Since the realization of discrete symmetries in the Universe must involve the vacuum expectation values of Higgs fields, a string-like configuration (hair at the intersection of domain walls in the Higgs vacua can be realized. Therefore, we argue that discrete charges are also respected by gravity.

  11. Discrete continuous-phase superresolving filters.

    Science.gov (United States)

    Zhou, Sumei; Zhou, Changhe

    2004-12-01

    A new type of phase-only superresolving pupil filter with a discrete continuous-phase profile is presented that is a combination of discrete multilevel-phase modulation and continuous-phase modulation. This type of filter can achieve better superresolution performance than the continuous-phase filters reported in Opt. Lett. 28, 607 (2003). Therefore, with regard to the superresolution effect, this type of filter deserves study for practical applications. More importantly, the diffraction performance of this type of filter can explain the effect of a discrete-phase filter illuminated with a continuous wave front, whose superresolving performance cannot be analyzed with previous superresolution methods.

  12. Discrete flavour symmetries from the Heisenberg group

    Science.gov (United States)

    Floratos, E. G.; Leontaris, G. K.

    2016-04-01

    Non-abelian discrete symmetries are of particular importance in model building. They are mainly invoked to explain the various fermion mass hierarchies and forbid dangerous superpotential terms. In string models they are usually associated to the geometry of the compactification manifold and more particularly to the magnetised branes in toroidal compactifications. Motivated by these facts, in this note we propose a unified framework to construct representations of finite discrete family groups based on the automorphisms of the discrete and finite Heisenberg group. We focus in particular, on the PSL2 (p) groups which contain the phenomenologically interesting cases.

  13. Discrete Flavour Symmetries from the Heisenberg Group

    CERN Document Server

    Floratos, E G

    2015-01-01

    Non-abelian discrete symmetries are of particular importance in model building. They are mainly invoked to explain the various fermion mass hierarchies and forbid dangerous superpotential terms. In string models they are usually associated to the geometry of the compactification manifold and more particularly to the magnetised branes in toroidal compactifications. Motivated by these facts, in this note we propose a unified framework to construct representations of finite discrete family groups based on the automorphisms of the discrete and finite Heisenberg group. We focus in particular in the $PSL_2(p)$ groups which contain the phenomenologically interesting cases.

  14. Hairs of discrete symmetries and gravity

    Science.gov (United States)

    Choi, Kang Sin; Kim, Jihn E.; Kyae, Bumseok; Nam, Soonkeon

    2017-06-01

    Gauge symmetries are known to be respected by gravity because gauge charges carry flux lines, but global charges do not carry flux lines and are not conserved by gravitational interaction. For discrete symmetries, they are spontaneously broken in the Universe, forming domain walls. Since the realization of discrete symmetries in the Universe must involve the vacuum expectation values of Higgs fields, a string-like configuration (hair) at the intersection of domain walls in the Higgs vacua can be realized. Therefore, we argue that discrete charges are also respected by gravity.

  15. On Discrete Differential Geometry in Twistor Space

    OpenAIRE

    2011-01-01

    In this paper we introduce a discrete integrable system generalizing the discrete (real) cross-ratio system in $S^4$ to complex values of a generalized cross-ratio by considering $S^4$ as a real section of the complex Pl\\"ucker quadric, realized as the space of two-spheres in $S^4.$ We develop the geometry of the Pl\\"ucker quadric by examining the novel contact properties of two-spheres in $S^4,$ generalizing classical Lie geometry in $S^3.$ Discrete differential geometry aims to develop disc...

  16. On Discreteness of the Hopf Equation

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The principle aim of this essay is to illustrate how different phenomena is captured by different discretizations of the Hopf equation and general hyperbolic conservation laws. This includes dispersive schemes, shock capturing schemes as well as schemes for computing multi-valued solutions of the underlying equation. We introduce some model equations which describe the behavior of the discrete equation more accurate than the original equation. These model equations can either be conveniently discretized for producing novel numerical schemes or further analyzed to enrich the theory of nonlinear partial differential equations.

  17. Grey box model of polymer molecular weight distribution using hybrid discrete orthogonal polynomial neural network%利用离散正交多项式组合神经网络建立聚合物分子量分布灰箱模型

    Institute of Scientific and Technical Information of China (English)

    吴海燕; 曹柳林; 王晶; 孙娅苹

    2009-01-01

    聚合物分子量分布(MWD)是反映产品性能最重要的指标之一,它是典型的二元建模对象,采用组合神经网络对MWD的空间和时间变量进行分解建模.首先利用离散正交多项式神经网络在链长空间上建立分布与链长的模型,然后将MWD与时间变量的关系转换为网络权向量与输入变量之间的函数,利用递归神经网络建立两者之间的模型,最后组合两个网络达到建模目标.分布函数的模型表达式可写成状态方程形式,为进一步设计控制策略提供了基础.在链长空间上建立模型时,实现了神经网络的权向量与MWD相应阶次矩值之间的等价关系,网络权向量由单纯的拟合数据转变为有意义的物理量,实现了神经网络模型的灰箱化,为精确预测网络隐层节点数问题提供了解决途径.提出的方法应用于实验室规模的苯乙烯聚合过程,证明了建模方法的可行性,同时网络权值与矩值的等价关系也得到验证.%The molecular weight distribution ( MWD) of polymer is one of the most important performance indexes, which is a kind of typical binary modeling. A method based on hybrid discrete orthogonal polynomial neural network (DOPNN) was proposed to model the MWD of polymers. First, the space and time variables were decomposed by the hybrid neural network. The DOPNN was used to obtain the space model of MWD, and the relationship between MWD and input variables (namely the time variables) was converted into the function between weight vector of space model and input variables. Second, the recurrent neural network was used to obtain the time model. Last, the modeling destination was reached by combining the two NN models mentioned above. The mathematical expression of the model was similar with the traditional discrete state-space expression. Based on the model, an easy way to design the control strategy could be achieved. In space modeling, the weight vector of NN was equivalent to

  18. A life-like virtual cell membrane using discrete automata.

    Science.gov (United States)

    Broderick, Gordon; Ru'aini, Melania; Chan, Eugene; Ellison, Michael J

    2005-01-01

    A framework is presented that captures the discrete and probabilistic nature of molecular transport and reaction kinetics found in a living cell as well as formally representing the spatial distribution of these phenomena. This particle or agent-based approach is computationally robust and complements established methods. Namely it provides a higher level of spatial resolution than formulations based on ordinary differential equations (ODE) while offering significant advantages in computational efficiency over molecular dynamics (MD). Using this framework, a model cell membrane has been constructed with discrete particle agents that respond to local component interactions that resemble flocking or herding behavioural cues in animals. Results from simulation experiments are presented where this model cell exhibits many of the characteristic behaviours associated with its biological counterpart such as lateral diffusion, response to osmotic pressure gradients, membrane growth and cell division. Lateral diffusion rates and estimates for the membrane modulus of elasticity derived from these simple experiments fall well within a biologically relevant range of values. More importantly, these estimates were obtained by applying a simple qualitative tuning of the model membrane. Membrane growth was simulated by injecting precursor molecules into the proto-cell at different rates and produced a variety of morphologies ranging from a single large cell to a cluster of cells. The computational scalability of this methodology has been tested and results from benchmarking experiments indicate that real-time simulation of a complete bacterial cell will be possible within 10 years.

  19. A discrete impulsive model for random heating and Brownian motion

    Science.gov (United States)

    Ramshaw, John D.

    2010-01-01

    The energy of a mechanical system subjected to a random force with zero mean increases irreversibly and diverges with time in the absence of friction or dissipation. This random heating effect is usually encountered in phenomenological theories formulated in terms of stochastic differential equations, the epitome of which is the Langevin equation of Brownian motion. We discuss a simple discrete impulsive model that captures the essence of random heating and Brownian motion. The model may be regarded as a discrete analog of the Langevin equation, although it is developed ab initio. Its analysis requires only simple algebraic manipulations and elementary averaging concepts, but no stochastic differential equations (or even calculus). The irreversibility in the model is shown to be a consequence of a natural causal stochastic condition that is closely analogous to Boltzmann's molecular chaos hypothesis in the kinetic theory of gases. The model provides a simple introduction to several ostensibly more advanced topics, including random heating, molecular chaos, irreversibility, Brownian motion, the Langevin equation, and fluctuation-dissipation theorems.

  20. Comparing the Discrete and Continuous Logistic Models

    Science.gov (United States)

    Gordon, Sheldon P.

    2008-01-01

    The solutions of the discrete logistic growth model based on a difference equation and the continuous logistic growth model based on a differential equation are compared and contrasted. The investigation is conducted using a dynamic interactive spreadsheet. (Contains 5 figures.)

  1. Discrete-time nonlinear sliding mode controller

    African Journals Online (AJOL)

    user

    : Discrete-time delay system, Sliding mode control, nonlinear sliding ... The concept of the sliding mode control in recent years has drawn the ...... His area of interest is dc-dc converters, electrical vehicle and distributed generation application.

  2. Radix Representation of Triangular Discrete Grid System

    Science.gov (United States)

    Ben, J.; Li, Y. L.; Wang, R.

    2016-11-01

    Discrete Global Grid Systems (DGGSs) are spatial references that use a hierarchical tessellation of cells to partition and address the entire globe. It provides an organizational structure that permits fast integration between multiple sources of large and variable geospatial data. Although many endeavors have been done to describe certain discrete grid systems, there still lack of a uniform mathematical framework for them. This paper simplifies the planar class I aperture 4 triangular discrete grid system into a hierarchical lattice model which is proved to be a radix system in the complex number plane. Mathematical properties of the radix system reveal the discrete grid system is equivalent to the set of complex numbers with special form. The conclusion provides a potential way to build a uniform mathematical framework of DGGS and can be used to design efficient encoding and spatial operation scheme for DGGS.

  3. Memorized discrete systems and time-delay

    CERN Document Server

    Luo, Albert C J

    2017-01-01

    This book examines discrete dynamical systems with memory—nonlinear systems that exist extensively in biological organisms and financial and economic organizations, and time-delay systems that can be discretized into the memorized, discrete dynamical systems. It book further discusses stability and bifurcations of time-delay dynamical systems that can be investigated through memorized dynamical systems as well as bifurcations of memorized nonlinear dynamical systems, discretization methods of time-delay systems, and periodic motions to chaos in nonlinear time-delay systems. The book helps readers find analytical solutions of MDS, change traditional perturbation analysis in time-delay systems, detect motion complexity and singularity in MDS; and determine stability, bifurcation, and chaos in any time-delay system.

  4. Local discrete symmetries from superstring derived models

    Energy Technology Data Exchange (ETDEWEB)

    Faraggi, A.E.

    1996-10-01

    Discrete and global symmetries play an essential role in many extensions of the Standard Model, for example, to preserve the proton lifetime, to prevent flavor changing neutral currents, etc. An important question is how can such symmetries survive in a theory of quantum gravity, like superstring theory. In a specific string model the author illustrates how local discrete symmetries may arise in string models and play an important role in preventing fast proton decay and flavor changing neutral currents. The local discrete symmetry arises due to the breaking of the non-Abelian gauge symmetries by Wilson lines in the superstring models and forbids, for example dimension five operators which mediate rapid proton decay, to all orders of nonrenormalizable terms. In the context of models of unification of the gauge and gravitational interactions, it is precisely this type of local discrete symmetries that must be found in order to insure that a given model is not in conflict with experimental observations.

  5. Breatherlike impurity modes in discrete nonlinear lattices

    DEFF Research Database (Denmark)

    Hennig, D.; Rasmussen, Kim; Tsironis, G. P.

    1995-01-01

    We investigate the properties of a disordered generalized discrete nonlinear Schrodinger equation, containing both diagonal and nondiagonal nonlinear terms. The equation models a Linear host lattice doped with nonlinear impurities. We find different types of impurity states that form itinerant...

  6. Running Parallel Discrete Event Simulators on Sierra

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, P. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Jefferson, D. R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-12-03

    In this proposal we consider porting the ROSS/Charm++ simulator and the discrete event models that run under its control so that they run on the Sierra architecture and make efficient use of the Volta GPUs.

  7. Comparing the Discrete and Continuous Logistic Models

    Science.gov (United States)

    Gordon, Sheldon P.

    2008-01-01

    The solutions of the discrete logistic growth model based on a difference equation and the continuous logistic growth model based on a differential equation are compared and contrasted. The investigation is conducted using a dynamic interactive spreadsheet. (Contains 5 figures.)

  8. Local discrete symmetries from superstring derived models

    Science.gov (United States)

    Faraggi, Alon E.

    1997-02-01

    Discrete and global symmetries play an essential role in many extensions of the Standard Model, for example, to preserve the proton lifetime, to prevent flavor changing neutral currents, etc. An important question is how can such symmetries survive in a theory of quantum gravity, like superstring theory. In a specific string model I illustrate how local discrete symmetries may arise in string models and play an important role in preventing fast proton decay and flavor changing neutral currents. The local discrete symmetry arises due to the breaking of the non-Abelian gauge symmetries by Wilson lines in the superstring models and forbids, for example dimension five operators which mediate rapid proton decay, to all orders of nonrenormalizable terms. In the context of models of unification of the gauge and gravitational interactions, it is precisely this type of local discrete symmetries that must be found in order to insure that a given model is not in conflict with experimental observations.

  9. Local discrete symmetries from superstring derived models

    CERN Document Server

    Faraggi, A E

    1996-01-01

    Discrete and global symmetries play an essential role in many extensions of the Standard Model, for example, to preserve the proton lifetime, to prevent flavor changing neutral currents, etc. An important question is how can such symmetries survive in a theory of quantum gravity, like superstring theory. In a specific string model I illustrate how local discrete symmetries may arise in string models and play an important role in preventing fast proton decay and flavor changing neutral currents. The local discrete symmetry arises due to the breaking of the non--Abelian gauge symmetries by Wilson lines in the superstring models and forbids, for example dimension five operators which mediate rapid proton decay, to all orders of nonrenormalizable terms. In the context of models of unification of the gauge and gravitational interactions, it is precisely this type of local discrete symmetries that must be found in order to insure that a given model is not in conflict with experimental observations.

  10. Discrete Event Simulation: State of the Art

    OpenAIRE

    Eduard Babulak; Ming Wang

    2010-01-01

    Discrete event simulation technologies have been up and down as global manufacturing industries went through radical changes. The changes have created new problems, challenges and opportunities to the discrete event simulation. On manufacturing applications, it is no longer an isolated model but the distributed modeling and simulation along the supply-chain. In order to study the hybrid manufacturing systems, it is critical to have capability to model human performance with different level of...

  11. Degrees of freedom in discrete geometry

    CERN Document Server

    Ariwahjoedi, Seramika; Rovelli, Carlo; Zen, Freddy P

    2016-01-01

    Following recent developments in discrete gravity, we study geometrical variables (angles and forms) of simplices in the discrete geometry point of view. Some of our relatively new results include: new ways of writing a set of simplices using vectorial (differential form) and coordinate-free pictures, and a consistent procedure to couple particles of space, together with a method to calculate the degrees of freedom of the system of 'quanta' of space in the classical framework.

  12. Survey on Discrete Surface Ricci Flow

    Institute of Scientific and Technical Information of China (English)

    Min Zhang; Wei Zeng; Ren Guo; Feng Luo; Xianfeng David Gu

    2015-01-01

    Ricci flow deforms the Riemannian metric proportionally to the curvature, such that the curvature evolves according to a nonlinear heat diffusion process, and becomes constant eventually. Ricci flow is a powerful computational tool to design Riemannian metrics by prescribed curvatures. Surface Ricci flow has been generalized to the discrete setting. This work surveys the theory of discrete surface Ricci flow, its computational algorithms, and the applications for surface registration and shape analysis.

  13. MESOSCOPIC ELECTRIC CIRCUITS WITH CHARGE DISCRETIZATION

    OpenAIRE

    2004-01-01

    MESOSCOPIC ELECTRIC CIRCUITS WITH CHARGE DISCRETIZATION Nanoscience is a modern aspect of electronic engineering with significant projections for applications on new devices. This project allowed presenting an innovative language and a rigorous vision on aspects of nanoscience. The theory of quantum electrical circuits with discrete charge corresponds to the description (in simple terms) of some aspects of nanoscience. Our results gather aspects of quantum mechanics, electrical circuit...

  14. Discrete Surface Modelling Using Partial Differential Equations.

    Science.gov (United States)

    Xu, Guoliang; Pan, Qing; Bajaj, Chandrajit L

    2006-02-01

    We use various nonlinear partial differential equations to efficiently solve several surface modelling problems, including surface blending, N-sided hole filling and free-form surface fitting. The nonlinear equations used include two second order flows, two fourth order flows and two sixth order flows. These nonlinear equations are discretized based on discrete differential geometry operators. The proposed approach is simple, efficient and gives very desirable results, for a range of surface models, possibly having sharp creases and corners.

  15. Quantum Measurement, Complexity and Discrete Physics

    OpenAIRE

    Leckey, Martin

    2003-01-01

    This paper presents a new modified quantum mechanics, Critical Complexity Quantum Mechanics, which includes a new account of wavefunction collapse. This modified quantum mechanics is shown to arise naturally from a fully discrete physics, where all physical quantities are discrete rather than continuous. I compare this theory with the spontaneous collapse theories of Ghirardi, Rimini, Weber and Pearle and discuss some implications of the theory for a realist view of the quantum realm.

  16. Center for Efficient Exascale Discretizations Software Suite

    Energy Technology Data Exchange (ETDEWEB)

    2017-08-30

    The CEED Software suite is a collection of generally applicable software tools focusing on the following computational motives: PDE discretizations on unstructured meshes, high-order finite element and spectral element methods and unstructured adaptive mesh refinement. All of this software is being developed as part of CEED, a co-design Center for Efficient Exascale Discretizations, within DOE's Exascale Computing Project (ECP) program.

  17. Standing waves for discrete nonlinear Schrodinger equations

    Directory of Open Access Journals (Sweden)

    Ming Jia

    2016-07-01

    Full Text Available The discrete nonlinear Schrodinger equation is a nonlinear lattice system that appears in many areas of physics such as nonlinear optics, biomolecular chains and Bose-Einstein condensates. By using critical point theory, we establish some new sufficient conditions on the existence results of standing waves for the discrete nonlinear Schrodinger equations. We give an appropriate example to illustrate the conclusion obtained.

  18. Fast Generation of Discrete Random Variables

    Directory of Open Access Journals (Sweden)

    George Marsaglia

    2004-07-01

    Full Text Available We describe two methods and provide C programs for generating discrete random variables with functions that are simple and fast, averaging ten times as fast as published methods and more than five times as fast as the fastest of those. We provide general procedures for implementing the two methods, as well as specific procedures for three of the most important discrete distributions: Poisson, binomial and hypergeometric.

  19. Polarization for arbitrary discrete memoryless channels

    OpenAIRE

    Sasoglu, Eren; Telatar, Emre; Arikan, Erdal

    2009-01-01

    Channel polarization, originally proposed for binary-input channels, is generalized to arbitrary discrete memoryless channels. Specifically, it is shown that when the input alphabet size is a prime number, a similar construction to that for the binary case leads to polarization. This method can be extended to channels of composite input alphabet sizes by decomposing such channels into a set of channels with prime input alphabet sizes. It is also shown that all discrete memoryless channels can...

  20. Discrete exterior calculus discretization of Incompressible Navier-Stokes equations on simplicial meshes

    CERN Document Server

    Mohamed, Mamdouh S; Samtaney, Ravi

    2015-01-01

    A conservative discretization of incompressible Navier-Stokes equations on simplicial meshes is developed based on discrete exterior calculus (DEC). A distinguishing feature of our method is the use of an algebraic discretization of the contraction operator and a combinatorial discretization of the wedge product. The governing equations are first rewritten using the exterior calculus notation, replacing vector calculus differential operators by the exterior derivative, Hodge star and wedge product operators. The discretization is then carried out by substituting with the corresponding discrete operators based on the DEC framework. Numerical experiments reveal a second order accuracy for the developed scheme when using structured-triangular meshes, and first order accuracy for otherwise unstructured meshes. By construction, the method is conservative in that both mass and vorticity are conserved up to machine precision. The relative error in kinetic energy for inviscid flow test cases converges in a second ord...

  1. Discrete exterior calculus discretization of incompressible Navier–Stokes equations over surface simplicial meshes

    KAUST Repository

    Mohamed, Mamdouh S.

    2016-02-11

    A conservative discretization of incompressible Navier–Stokes equations is developed based on discrete exterior calculus (DEC). A distinguishing feature of our method is the use of an algebraic discretization of the interior product operator and a combinatorial discretization of the wedge product. The governing equations are first rewritten using the exterior calculus notation, replacing vector calculus differential operators by the exterior derivative, Hodge star and wedge product operators. The discretization is then carried out by substituting with the corresponding discrete operators based on the DEC framework. Numerical experiments for flows over surfaces reveal a second order accuracy for the developed scheme when using structured-triangular meshes, and first order accuracy for otherwise unstructured meshes. By construction, the method is conservative in that both mass and vorticity are conserved up to machine precision. The relative error in kinetic energy for inviscid flow test cases converges in a second order fashion with both the mesh size and the time step.

  2. Discrete Calculus as a Bridge between Scales

    Science.gov (United States)

    Degiuli, Eric; McElwaine, Jim

    2012-02-01

    Understanding how continuum descriptions of disordered media emerge from the microscopic scale is a fundamental challenge in condensed matter physics. In many systems, it is necessary to coarse-grain balance equations at the microscopic scale to obtain macroscopic equations. We report development of an exact, discrete calculus, which allows identification of discrete microscopic equations with their continuum equivalent [1]. This allows the application of powerful techniques of calculus, such as the Helmholtz decomposition, the Divergence Theorem, and Stokes' Theorem. We illustrate our results with granular materials. In particular, we show how Newton's laws for a single grain reproduce their continuum equivalent in the calculus. This allows introduction of a discrete Airy stress function, exactly as in the continuum. As an application of the formalism, we show how these results give the natural mean-field variation of discrete quantities, in agreement with numerical simulations. The discrete calculus thus acts as a bridge between discrete microscale quantities and continuous macroscale quantities. [4pt] [1] E. DeGiuli & J. McElwaine, PRE 2011. doi: 10.1103/PhysRevE.84.041310

  3. Discrete differential geometry: the nonplanar quadrilateral mesh.

    Science.gov (United States)

    Twining, Carole J; Marsland, Stephen

    2012-06-01

    We consider the problem of constructing a discrete differential geometry defined on nonplanar quadrilateral meshes. Physical models on discrete nonflat spaces are of inherent interest, as well as being used in applications such as computation for electromagnetism, fluid mechanics, and image analysis. However, the majority of analysis has focused on triangulated meshes. We consider two approaches: discretizing the tensor calculus, and a discrete mesh version of differential forms. While these two approaches are equivalent in the continuum, we show that this is not true in the discrete case. Nevertheless, we show that it is possible to construct mesh versions of the Levi-Civita connection (and hence the tensorial covariant derivative and the associated covariant exterior derivative), the torsion, and the curvature. We show how discrete analogs of the usual vector integral theorems are constructed in such a way that the appropriate conservation laws hold exactly on the mesh, rather than only as approximations to the continuum limit. We demonstrate the success of our method by constructing a mesh version of classical electromagnetism and discuss how our formalism could be used to deal with other physical models, such as fluids.

  4. Theoretical Basics of Teaching Discrete Mathematics

    Directory of Open Access Journals (Sweden)

    Y. A. Perminov

    2012-01-01

    Full Text Available  The paper deals with the research findings concerning the process of mastering the theoretical basics of discrete mathematics by the students of vocational pedagogic profile. The methodological analysis is based on the subject and functions of the modern discrete mathematics and its role in mathematical modeling and computing. The modern discrete mathematics (i.e. mathematics of the finite type structures plays the important role in modernization of vocational training. It is especially rele- vant to training students for vocational pedagogic qualifications, as in the future they will be responsible for training the middle and the senior level specialists in engineer- ing and technical spheres. Nowadays in different industries, there arise the problems which require for their solving both continual – based on the classical mathematical methods – and discrete modeling. The teaching course of discrete mathematics for the future vocational teachers should be relevant to the target qualification and aimed at mastering the mathematical modeling, systems of computer mathematics and computer technologies. The author emphasizes the fundamental role of mastering the language of algebraic and serial structures, as well as the logical, algorithmic, combinatory schemes dominating in dis- crete mathematics. The guidelines for selecting the content of the course in discrete mathematics are specified. The theoretical findings of the research can be put into practice whilst developing curricula and working programs for bachelors and masters’ training. 

  5. Textbook of Semi-discrete Calculus

    CERN Document Server

    Shachar, Amir

    2010-01-01

    Ever since the early 1980's, computer scientists have been using an algorithm named "Summed Area Table", also known as "Integral Image". This algorithm was shown to provide a tremendous computational gain, since it fits precisely to the needs of discrete geometry researchers, due to its discrete nature. It was first introduced in 1984 by Crow, and was reintroduced to the computer vision community in 2001 by Viola and Jones. In 2007, Wang and his colleagues suggested a semi-discrete, semi-continuous formulation of an extension to this algorithm (discrete Green's theorem), and in this book it is suggested that a decisive parameter at the formulation of the theorem can be naturally defined via a simple pointwise operator. The main operator of this theory is defined by a mixture of the discrete and continuous, to form a semi discrete and efficient operator, given that one aims at classification of monotony. This approach to analyze the monotony of functions is hence suitable for computers (in order to save comput...

  6. HEURISTIC DISCRETIZATION METHOD FOR BAYESIAN NETWORKS

    Directory of Open Access Journals (Sweden)

    Mariana D.C. Lima

    2014-01-01

    Full Text Available Bayesian Network (BN is a classification technique widely used in Artificial Intelligence. Its structure is a Direct Acyclic Graph (DAG used to model the association of categorical variables. However, in cases where the variables are numerical, a previous discretization is necessary. Discretization methods are usually based on a statistical approach using the data distribution, such as division by quartiles. In this article we present a discretization using a heuristic that identifies events called peak and valley. Genetic Algorithm was used to identify these events having the minimization of the error between the estimated average for BN and the actual value of the numeric variable output as the objective function. The BN has been modeled from a database of Bit’s Rate of Penetration of the Brazilian pre-salt layer with 5 numerical variables and one categorical variable, using the proposed discretization and the division of the data by the quartiles. The results show that the proposed heuristic discretization has higher accuracy than the quartiles discretization.

  7. Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids.

    Science.gov (United States)

    Kobryn, Alexander E; Nikolić, Dragan; Lyubimova, Olga; Gusarov, Sergey; Kovalenko, Andriy

    2014-10-16

    We present a method of DPD simulation based on a coarse-grained effective pair potential obtained from the DRISM-KH molecular theory of solvation. The theory is first used to calculate the radial distribution functions of all-atom solute monomers in all-atom solvent and then to invert them into an effective pair potential between coarse-grained beads such that their fluid without solvent accounts for molecular specificities and solvation effects in the all-atom system. Bonded interactions are sampled in relatively short MD of the all-atom system and modeled with best multi-Gaussian fit. Replacing the heuristically defined conservative force potential in DPD, the coarse-grained effective pair potential is free from the artificial restrictions on potential range and shape and on equal volume of solute and solvent blobs inherent in standard DPD. The procedure is flexible in specifying coarse-grained mapping and enormously increases computational efficiency by eliminating solvent. The method is validated on polystyrene chains of various length in toluene at finite concentrations for room and polystyrene glass transition temperature. It yields the chain elastic properties and diffusion coefficient in good agreement with experiment and all-atom MD simulations. DPD with coarse-grained effective pair potential is capable of predicting both structural and dynamic properties of polymer solutions and soft matter with high accuracy and computational efficiency.

  8. Compact-like discrete breather and its stability in a discrete monatomic Klein-Gordon chain

    Institute of Scientific and Technical Information of China (English)

    Xu Quan; Tian Qiang

    2008-01-01

    This paper studies a discrete one-dimensional monatomie Klein-Gordon chain with only quartic nearest-neighbour interactions, in which the compact-like discrete breathers can be explicitly constructed by an exact separation of their time and space dependence. Introducing the trying method, it proves that compact-like discrete breathers exist in this nonlinear system. It also discusses the linear stability of the compact-like discrete breathers, when the coefficient (β)of quartic on-site potential and the coupling constant (K4) of quartic interactive potential satisfy the given conditions,they are linearly stable.

  9. Discrete integrable systems and deformations of associative algebras

    Energy Technology Data Exchange (ETDEWEB)

    Konopelchenko, B G [Dipartimento di Fisica, Universita del Salento and INFN, Sezione di Lecce, 73100 Lecce (Italy)], E-mail: konopel@le.infn.it

    2009-10-30

    Interrelations between discrete deformations of the structure constants for associative algebras and discrete integrable systems are reviewed. Theory of deformations for associative algebras is presented. Closed left ideal generated by the elements representing the multiplication table plays a central role in this theory. Deformations of the structure constants are generated by the deformation driving algebra and governed by the central system of equations. It is demonstrated that many discrete equations such as discrete Boussinesq equation, discrete WDVV equation, discrete Schwarzian KP and BKP equations, discrete Hirota-Miwa equations for KP and BKP hierarchies are particular realizations of the central system. An interaction between the theories of discrete integrable systems and discrete deformations of associative algebras is reciprocal and fruitful. An interpretation of the Menelaus relation (discrete Schwarzian KP equation), discrete Hirota-Miwa equation for KP hierarchy, consistency around the cube as the associativity conditions and the concept of gauge equivalence, for instance, between the Menelaus and KP configurations are particular examples.

  10. From discrete elements to continuum fields: Extension to bidisperse systems

    Science.gov (United States)

    Tunuguntla, Deepak R.; Thornton, Anthony R.; Weinhart, Thomas

    2016-07-01

    Micro-macro transition methods can be used to, both, calibrate and validate continuum models from discrete data obtained via experiments or simulations. These methods generate continuum fields such as density, momentum, stress, etc., from discrete data, i.e. positions, velocity, orientations and forces of individual elements. Performing this micro-macro transition step is especially challenging for non-uniform or dynamic situations. Here, we present a general method of performing this transition, but for simplicity we will restrict our attention to two-component scenarios. The mapping technique, presented here, is an extension to the micro-macro transition method, called coarse-graining, for unsteady two-component flows and can be easily extended to multi-component systems without any loss of generality. This novel method is advantageous; because, by construction the obtained macroscopic fields are consistent with the continuum equations of mass, momentum and energy balance. Additionally, boundary interaction forces can be taken into account in a self-consistent way and thus allow for the construction of continuous stress fields even within one element radius of the boundaries. Similarly, stress and drag forces can also be determined for individual constituents of a multi-component mixture, which is critical for several continuum applications, e.g. mixture theory-based segregation models. Moreover, the method does not require ensemble-averaging and thus can be efficiently exploited to investigate static, steady and time-dependent flows. The method presented in this paper is valid for any discrete data, e.g. particle simulations, molecular dynamics, experimental data, etc.; however, for the purpose of illustration we consider data generated from discrete particle simulations of bidisperse granular mixtures flowing over rough inclined channels. We show how to practically use our coarse-graining extension for both steady and unsteady flows using our open-source coarse

  11. Discrete Feature Model (DFM) User Documentation

    Energy Technology Data Exchange (ETDEWEB)

    Geier, Joel (Clearwater Hardrock Consulting, Corvallis, OR (United States))

    2008-06-15

    This manual describes the Discrete-Feature Model (DFM) software package for modelling groundwater flow and solute transport in networks of discrete features. A discrete-feature conceptual model represents fractures and other water-conducting features around a repository as discrete conductors surrounded by a rock matrix which is usually treated as impermeable. This approximation may be valid for crystalline rocks such as granite or basalt, which have very low permeability if macroscopic fractures are excluded. A discrete feature is any entity that can conduct water and permit solute transport through bedrock, and can be reasonably represented as a piecewise-planar conductor. Examples of such entities may include individual natural fractures (joints or faults), fracture zones, and disturbed-zone features around tunnels (e.g. blasting-induced fractures or stress-concentration induced 'onion skin' fractures around underground openings). In a more abstract sense, the effectively discontinuous nature of pathways through fractured crystalline bedrock may be idealized as discrete, equivalent transmissive features that reproduce large-scale observations, even if the details of connective paths (and unconnected domains) are not precisely known. A discrete-feature model explicitly represents the fundamentally discontinuous and irregularly connected nature of systems of such systems, by constraining flow and transport to occur only within such features and their intersections. Pathways for flow and solute transport in this conceptualization are a consequence not just of the boundary conditions and hydrologic properties (as with continuum models), but also the irregularity of connections between conductive/transmissive features. The DFM software package described here is an extensible code for investigating problems of flow and transport in geological (natural or human-altered) systems that can be characterized effectively in terms of discrete features. With this

  12. Discrete Rogue waves in an array of waveguides

    CERN Document Server

    Efe, S

    2015-01-01

    We study discrete rogue waves in an array of nonlinear waveguides. We show that very small degree of disorder due to experimental imperfection has a deep effect on the formation of discrete rogue waves. We predict long-living discrete rogue wave solution of the discrete nonlinear Schrodinger equation.

  13. Geometric formulations and variational integrators of discrete autonomous Birkhoff systems

    Institute of Scientific and Technical Information of China (English)

    Liu Shi-Xing; Liu Chang; Guo Yong-Xin

    2011-01-01

    The variational integrators of autonomous Birkhoff systems are obtained by the discrete variational principle. The geometric structure of the discrete autonomous Birkhoff system is formulated. The discretization of mathematical pendulum shows that the discrete variational method is as effective as symplectic scheme for the autonomous Birkhoff systems.

  14. Positivity for Convective Semi-discretizations

    KAUST Repository

    Fekete, Imre

    2017-04-19

    We propose a technique for investigating stability properties like positivity and forward invariance of an interval for method-of-lines discretizations, and apply the technique to study positivity preservation for a class of TVD semi-discretizations of 1D scalar hyperbolic conservation laws. This technique is a generalization of the approach suggested in Khalsaraei (J Comput Appl Math 235(1): 137–143, 2010). We give more relaxed conditions on the time-step for positivity preservation for slope-limited semi-discretizations integrated in time with explicit Runge–Kutta methods. We show that the step-size restrictions derived are sharp in a certain sense, and that many higher-order explicit Runge–Kutta methods, including the classical 4th-order method and all non-confluent methods with a negative Butcher coefficient, cannot generally maintain positivity for these semi-discretizations under any positive step size. We also apply the proposed technique to centered finite difference discretizations of scalar hyperbolic and parabolic problems.

  15. Discrete Mathematics in the Schools. DIMACS Series in Discrete Mathematics and Theoretical Computer Science, Volume 36.

    Science.gov (United States)

    Rosenstein, Joseph G., Ed.; Franzblau, Deborah S., Ed.; Roberts, Fred S., Ed.

    This book is a collection of articles by experienced educators and explains why and how discrete mathematics should be taught in K-12 classrooms. It includes evidence for "why" and practical guidance for "how" and also discusses how discrete mathematics can be used as a vehicle for achieving the broader goals of the major effort now underway to…

  16. Exact discrete soliton solutions of quintic discrete nonlinear Schr(o)dinger equation

    Institute of Scientific and Technical Information of China (English)

    Li Hua-Mei; Wu Feng-Min

    2005-01-01

    By using the extended hyperbolic function approach, we have studied a quintic discrete nonlinear Schrodinger equation and obtained new exact localized solutions, including the discrete bright soliton solution, dark soliton solution,alternating phase bright soliton solution and alternating phase dark soliton solution, if a special constraint is imposed on the coefficients of the equation.

  17. Noether symmetries of discrete mechanico-electrical systems

    Institute of Scientific and Technical Information of China (English)

    Fu Jing-Li; Chen Ben-Yong; Xie Feng-Ping

    2008-01-01

    This paper focuses on studying Noether symmetries and conservation laws of the discrete mechanico-electrical systems with the nonconservative and the dissipative forces. Based on the invariance of discrete Hamilton action of the systems under the infinitesimal transformation with respect to the generalized coordinates, the generalized electrical quantities and time, it presents the discrete analogue of variational principle, the discrete analogue of Lagrange-Maxwell equations, the discrete analogue of Noether theorems for Lagrange Maxwell and Lagrange mechanico-electrical systems.Also, the discrete Noether operator identity and the discrete Noether-type conservation laws are obtained for these systems. An actual example is given to illustrate these results.

  18. Multi-site Compact-Like Discrete Breather in Discrete One-Dimensional Monatomic Chains

    Institute of Scientific and Technical Information of China (English)

    XU Quan; TIAN Qiang

    2007-01-01

    Multi-site compact-like discrete breathers in djscrete one-dimensional monatomic chains are irIvestigated by discussing a generalized discrete one-dimensional monatomic model.We obtain that the two-site compact-like discrete breathers with codes σ={0,…,0,1,1,0…,0}and codes σ={0,…,0,1,-1,0…,0}can exist in discrete one-dimensional monatomic chain with quartic on-site and inter-site potentials.However,the former can only exist in hard quartic on-site potential and cannot exist in soft quartic on-site potential,whereas the latter is just reversed.All of the two-site Compact-like discrete breathers with codes σ={0,…,0,1,1,0,…,0}and σ={0,…,0,1,-1,0…,0}cannot exist in a pure K4 chain.

  19. Time domain analysis for discrete difference equation on discrete linear system controllable problem's research

    Institute of Scientific and Technical Information of China (English)

    DENG Shu-xian; DING Yu; GE Lei

    2008-01-01

    We usually describle a comparatively more complex control system, especially a multi-inputs and multioutputs system by time domation analytical procedure. While the system's controllability means whether the system is controllable according to certain requirements. It involves not only the system's outputs' controllability but also the controllability of the system's partial or total conditions. The movement is described by difference equation in the linear discrete-time system. Therefore, the problem of controllability of the linear discrete-time system has been converted into a problem of the controllability of discrete-time difference equation. The thesis makes out the determination method of the discrete-time system's controllability and puts forward the sufficient and necessary conditions to determine it's controllability by making a study on the controllability of the linear discrete-time equation.

  20. Free energy calculations on Transthyretin dissociation and ligand binding from Molecular Dynamics Simulations

    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....

  1. Free energy calculations on Transthyretin dissociation and ligand binding from Molecular Dynamics Simulations

    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....

  2. Equivalent Hamiltonians with additional discrete states

    Energy Technology Data Exchange (ETDEWEB)

    Chinn, C.R. (Physics Department, Lawrence Livermore National Laboratory, Livermore, CA (USA)); Thaler, R.M. (Los Alamos National Laboratory, Los Alamos, NM (USA) Department of Physics, Case Western Reserve University, Cleveland, OH (USA))

    1991-01-01

    Given a particular Hamiltonian {ital H}, we present a method to generate a new Hamiltonian {ital {tilde H}}, which has the same discrete energy eigenvalues and the same continuum phase shifts as {ital H}, but which also has additional given discrete eigenstates. This method is used to generate a Hamiltonian {ital h}{sub 1}, which gives rise to a complete orthonormal set of basis states, which contain a given set of biorthonormal discrete states, the continuum states of which are asymptotic to plane waves (have zero phase shifts). Such a set of states may be helpful in representing the medium modification of the Green's function due to the Pauli principle, as well as including Pauli exclusion effects into scattering calculations.

  3. Equivalent Hamiltonians with additional discrete states

    Science.gov (United States)

    Chinn, C. R.; Thaler, R. M.

    1991-01-01

    Given a particular Hamiltonian H, we present a method to generate a new Hamiltonian H~, which has the same discrete energy eigenvalues and the same continuum phase shifts as H, but which also has additional given discrete eigenstates. This method is used to generate a Hamiltonian h1, which gives rise to a complete orthonormal set of basis states, which contain a given set of biorthonormal discrete states, the continuum states of which are asymptotic to plane waves (have zero phase shifts). Such a set of states may be helpful in representing the medium modification of the Green's function due to the Pauli principle, as well as including Pauli exclusion effects into scattering calculations.

  4. An algebra of discrete event processes

    Science.gov (United States)

    Heymann, Michael; Meyer, George

    1991-01-01

    This report deals with an algebraic framework for modeling and control of discrete event processes. The report consists of two parts. The first part is introductory, and consists of a tutorial survey of the theory of concurrency in the spirit of Hoare's CSP, and an examination of the suitability of such an algebraic framework for dealing with various aspects of discrete event control. To this end a new concurrency operator is introduced and it is shown how the resulting framework can be applied. It is further shown that a suitable theory that deals with the new concurrency operator must be developed. In the second part of the report the formal algebra of discrete event control is developed. At the present time the second part of the report is still an incomplete and occasionally tentative working paper.

  5. Discrete Time Crystals: Rigidity, Criticality, and Realizations

    Science.gov (United States)

    Yao, N. Y.; Potter, A. C.; Potirniche, I.-D.; Vishwanath, A.

    2017-01-01

    Despite being forbidden in equilibrium, spontaneous breaking of time translation symmetry can occur in periodically driven, Floquet systems with discrete time-translation symmetry. The period of the resulting discrete time crystal is quantized to an integer multiple of the drive period, arising from a combination of collective synchronization and many body localization. Here, we consider a simple model for a one-dimensional discrete time crystal which explicitly reveals the rigidity of the emergent oscillations as the drive is varied. We numerically map out its phase diagram and compute the properties of the dynamical phase transition where the time crystal melts into a trivial Floquet insulator. Moreover, we demonstrate that the model can be realized with current experimental technologies and propose a blueprint based upon a one dimensional chain of trapped ions. Using experimental parameters (featuring long-range interactions), we identify the phase boundaries of the ion-time-crystal and propose a measurable signature of the symmetry breaking phase transition.

  6. Fast Mojette Transform for Discrete Tomography

    CERN Document Server

    Chandra, Shekhar S; Kingston, Andrew; Guédon, Jeanpierre; Svalbe, Imants

    2010-01-01

    A new algorithm for reconstructing a two dimensional object from a set of one dimensional projected views is presented that is both computationally exact and experimentally practical. The algorithm has a computational complexity of O(n log2 n) with n = N^2 for an NxN image, is robust in the presence of noise and produces no artefacts in the reconstruction process, as is the case with conventional tomographic methods. The reconstruction process is approximation free because the object is assumed to be discrete and utilizes fully discrete Radon transforms. Noise in the projection data can be suppressed further by introducing redundancy in the reconstruction. The number of projections required for exact reconstruction and the response to noise can be controlled without comprising the digital nature of the algorithm. The digital projections are those of the Mojette Transform, a form of discrete linogram. A simple analytical mapping is developed that compacts these projections exactly into symmetric periodic slice...

  7. Formalising the Continuous/Discrete Modeling Step

    Directory of Open Access Journals (Sweden)

    Wen Su

    2011-06-01

    Full Text Available Formally capturing the transition from a continuous model to a discrete model is investigated using model based refinement techniques. A very simple model for stopping (eg. of a train is developed in both the continuous and discrete domains. The difference between the two is quantified using generic results from ODE theory, and these estimates can be compared with the exact solutions. Such results do not fit well into a conventional model based refinement framework; however they can be accommodated into a model based retrenchment. The retrenchment is described, and the way it can interface to refinement development on both the continuous and discrete sides is outlined. The approach is compared to what can be achieved using hybrid systems techniques.

  8. Formalising the Continuous/Discrete Modeling Step

    CERN Document Server

    Banach, Richard; Su, Wen; Huang, Runlei; 10.4204/EPTCS.55.8

    2011-01-01

    Formally capturing the transition from a continuous model to a discrete model is investigated using model based refinement techniques. A very simple model for stopping (eg. of a train) is developed in both the continuous and discrete domains. The difference between the two is quantified using generic results from ODE theory, and these estimates can be compared with the exact solutions. Such results do not fit well into a conventional model based refinement framework; however they can be accommodated into a model based retrenchment. The retrenchment is described, and the way it can interface to refinement development on both the continuous and discrete sides is outlined. The approach is compared to what can be achieved using hybrid systems techniques.

  9. Discrete Time Crystals: Rigidity, Criticality, and Realizations.

    Science.gov (United States)

    Yao, N Y; Potter, A C; Potirniche, I-D; Vishwanath, A

    2017-01-20

    Despite being forbidden in equilibrium, spontaneous breaking of time translation symmetry can occur in periodically driven, Floquet systems with discrete time-translation symmetry. The period of the resulting discrete time crystal is quantized to an integer multiple of the drive period, arising from a combination of collective synchronization and many body localization. Here, we consider a simple model for a one-dimensional discrete time crystal which explicitly reveals the rigidity of the emergent oscillations as the drive is varied. We numerically map out its phase diagram and compute the properties of the dynamical phase transition where the time crystal melts into a trivial Floquet insulator. Moreover, we demonstrate that the model can be realized with current experimental technologies and propose a blueprint based upon a one dimensional chain of trapped ions. Using experimental parameters (featuring long-range interactions), we identify the phase boundaries of the ion-time-crystal and propose a measurable signature of the symmetry breaking phase transition.

  10. Is Fitts' law continuous in discrete aiming?

    Directory of Open Access Journals (Sweden)

    Rita Sleimen-Malkoun

    Full Text Available The lawful continuous linear relation between movement time and task difficulty (i.e., index of difficulty; ID in a goal-directed rapid aiming task (Fitts' law has been recently challenged in reciprocal performance. Specifically, a discontinuity was observed at critical ID and was attributed to a transition between two distinct dynamic regimes that occurs with increasing difficulty. In the present paper, we show that such a discontinuity is also present in discrete aiming when ID is manipulated via target width (experiment 1 but not via target distance (experiment 2. Fitts' law's discontinuity appears, therefore, to be a suitable indicator of the underlying functional adaptations of the neuro-muscular-skeletal system to task properties/requirements, independently of reciprocal or discrete nature of the task. These findings open new perspectives to the study of dynamic regimes involved in discrete aiming and sensori-motor mechanisms underlying the speed-accuracy trade-off.

  11. Gabor systems on discrete periodic sets

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Due to its good potential for digital signal processing, discrete Gabor analysis has interested some mathematicians. This paper addresses Gabor systems on discrete periodic sets, which can model signals to appear periodically but intermittently. Complete Gabor systems and Gabor frames on discrete periodic sets are characterized; a sufficient and necessary condition on what periodic sets admit complete Gabor systems is obtained; this condition is also proved to be sufficient and necessary for the existence of sets E such that the Gabor systems generated by χE are tight frames on these periodic sets; our proof is constructive, and all tight frames of the above form with a special frame bound can be obtained by our method; periodic sets admitting Gabor Riesz bases are characterized; some examples are also provided to illustrate the general theory.

  12. The ultimatum game: Discrete vs. continuous offers

    Science.gov (United States)

    Dishon-Berkovits, Miriam; Berkovits, Richard

    2014-09-01

    In many experimental setups in social-sciences, psychology and economy the subjects are requested to accept or dispense monetary compensation which is usually given in discrete units. Using computer and mathematical modeling we show that in the framework of studying the dynamics of acceptance of proposals in the ultimatum game, the long time dynamics of acceptance of offers in the game are completely different for discrete vs. continuous offers. For discrete values the dynamics follow an exponential behavior. However, for continuous offers the dynamics are described by a power-law. This is shown using an agent based computer simulation as well as by utilizing an analytical solution of a mean-field equation describing the model. These findings have implications to the design and interpretation of socio-economical experiments beyond the ultimatum game.

  13. Permutation Symmetry Determines the Discrete Wigner Function

    Science.gov (United States)

    Zhu, Huangjun

    2016-01-01

    The Wigner function provides a useful quasiprobability representation of quantum mechanics, with applications in various branches of physics. Many nice properties of the Wigner function are intimately connected with the high symmetry of the underlying operator basis composed of phase point operators: any pair of phase point operators can be transformed to any other pair by a unitary symmetry transformation. We prove that, in the discrete scenario, this permutation symmetry is equivalent to the symmetry group being a unitary 2 design. Such a highly symmetric representation can only appear in odd prime power dimensions besides dimensions 2 and 8. It suffices to single out a unique discrete Wigner function among all possible quasiprobability representations. In the course of our study, we show that this discrete Wigner function is uniquely determined by Clifford covariance, while no Wigner function is Clifford covariant in any even prime power dimension.

  14. Discrete breathers in hexagonal dusty plasma lattices.

    Science.gov (United States)

    Koukouloyannis, V; Kourakis, I

    2009-08-01

    The occurrence of single-site or multisite localized vibrational modes, also called discrete breathers, in two-dimensional hexagonal dusty plasma lattices is investigated. The system is described by a Klein-Gordon hexagonal lattice characterized by a negative coupling parameter epsilon in account of its inverse dispersive behavior. A theoretical analysis is performed in order to establish the possibility of existence of single as well as three-site discrete breathers in such systems. The study is complemented by a numerical investigation based on experimentally provided potential forms. This investigation shows that a dusty plasma lattice can support single-site discrete breathers, while three-site in phase breathers could exist if specific conditions, about the intergrain interaction strength, would hold. On the other hand, out of phase and vortex three-site breathers cannot be supported since they are highly unstable.

  15. Natural discretization in noncommutative field theory

    Energy Technology Data Exchange (ETDEWEB)

    Acatrinei, Ciprian Sorin, E-mail: acatrine@theory.nipne.ro [Department of Theoretical Physics, Horia Hulubei National Institute for Nuclear Physics, Bucharest (Romania)

    2015-12-07

    A discretization scheme for field theory is developed, in which the space time coordinates are assumed to be operators forming a noncommutative algebra. Generic waves without rotational symmetry are studied in (2+1) - dimensional scalar field theory with Heisenberg-type noncommutativity. In the representation chosen, the radial coordinate is naturally rendered discrete. Nonlocality along this coordinate, induced by noncommutativity, accounts for the angular dependence of the fields. A complete solution and the interpretation of its nonlocal features are given. The exact form of standing and propagating waves on such a discrete space is found in terms of finite series. A precise correspondence is established between the degree of nonlocality and the angular momentum of a field configuration. At small distance no classical singularities appear, even at the location of the sources. At large radius one recovers the usual commutative/continuum behaviour.

  16. Natural discretization in noncommutative field theory

    Science.gov (United States)

    Acatrinei, Ciprian Sorin

    2015-12-01

    A discretization scheme for field theory is developed, in which the space time coordinates are assumed to be operators forming a noncommutative algebra. Generic waves without rotational symmetry are studied in (2+1) - dimensional scalar field theory with Heisenberg-type noncommutativity. In the representation chosen, the radial coordinate is naturally rendered discrete. Nonlocality along this coordinate, induced by noncommutativity, accounts for the angular dependence of the fields. A complete solution and the interpretation of its nonlocal features are given. The exact form of standing and propagating waves on such a discrete space is found in terms of finite series. A precise correspondence is established between the degree of nonlocality and the angular momentum of a field configuration. At small distance no classical singularities appear, even at the location of the sources. At large radius one recovers the usual commutative/continuum behaviour.

  17. Numerical discretization for nonlinear diffusion filter

    Science.gov (United States)

    Mustaffa, I.; Mizuar, I.; Aminuddin, M. M. M.; Dasril, Y.

    2015-05-01

    Nonlinear diffusion filters are famously used in machine vision for image denoising and restoration. This paper presents a study on the effects of different numerical discretization of nonlinear diffusion filter. Several numerical discretization schemes are presented; namely semi-implicit, AOS, and fully implicit schemes. The results of these schemes are compared by visual results, objective measurement e.g. PSNR and MSE. The results are also compared to a Daubechies wavelet denoising method. It is acknowledged that the two preceding scheme have already been discussed in literature, however comparison to the latter scheme has not been made. The semi-implicit scheme uses an additive operator splitting (AOS) developed to overcome the shortcoming of the explicit scheme i.e., stability for very small time steps. Although AOS has proven to be efficient, from the nonlinear diffusion filter results with different discretization schemes, examples shows that implicit schemes are worth pursuing.

  18. Discrete time queues with phase dependent arrivals

    Science.gov (United States)

    Daigle, J. N.; Lee, Y.; Magalhaes, M. N.

    1994-02-01

    The queueing behavior of many communication systems is well modeled by a queueing system in which time is slotted, and the number of entities that arrive during a slot is dependent upon the state of a discrete time, discrete state Markov chain. Techniques for analyzing such systems have appeared in the literature from time to time, but distributions have been presented in only rare instances. In this paper, we present the probability generating function (PGF) for joint and marginal buffer occupancy distributions of statistical time division multiplexing systems in this class. We discuss inversion of the PGF using discrete Fourier transforms, and also discuss a simple technique for obtaining moments of the queue length distribution. Numerical results, including queue length distributions for some special cases, are presented.

  19. Gabor systems on discrete periodic sets

    Institute of Scientific and Technical Information of China (English)

    LI YunZhang; LIAN QiaoFang

    2009-01-01

    Due to its good potential for digital signal processing,discrete Gabor analysis has inter ested some mathematicians.This paper addresses Gabor systems on discrete periodic sets,which can model signals to appear periodically but intermittently.Complete Gabor systems and Gabor frames on discrete periodic sets are characterized; a sufficient and necessary condition on what periodic sets admit complete Gabor systems is obtained; this condition is also proved to be sufficient and necessary for the existence of sets E such that the Gabor systems generated by XE are tight frames on these periodic sets; our proof is constructive,and all tight frames of the above form with a special frame bound can be obtained by our method; periodic sets admitting Gabor Riesz bases are characterized;some examples are also provided to illustrate the general theory.

  20. Modeling discrete time-to-event data

    CERN Document Server

    Tutz, Gerhard

    2016-01-01

    This book focuses on statistical methods for the analysis of discrete failure times. Failure time analysis is one of the most important fields in statistical research, with applications affecting a wide range of disciplines, in particular, demography, econometrics, epidemiology and clinical research. Although there are a large variety of statistical methods for failure time analysis, many techniques are designed for failure times that are measured on a continuous scale. In empirical studies, however, failure times are often discrete, either because they have been measured in intervals (e.g., quarterly or yearly) or because they have been rounded or grouped. The book covers well-established methods like life-table analysis and discrete hazard regression models, but also introduces state-of-the art techniques for model evaluation, nonparametric estimation and variable selection. Throughout, the methods are illustrated by real life applications, and relationships to survival analysis in continuous time are expla...

  1. Lie symmetries and conserved quantities of discrete nonholonomic Hamiltonian systems

    Institute of Scientific and Technical Information of China (English)

    Wang Xing-Zhong; Fu Hao; Fu Jing-Li

    2012-01-01

    This paper focuses on studying Lie symmetries and conserved quantities of discrete nonholonomic Hamiltonian systems.Firstly,the discrete generalized Hamiltonian canonical equations and discrete energy equation of nonholonomic Hamiltonian systems are derived from discrete Hamiltonian action.Secondly,the determining equations and structure equation of Lie symmetry of the system are obtained.Thirdly,the Lie theorems and the conservation quantities are given for the discrete nonholonomic Hamiltonian systems.Finally,an example is discussed to illustrate the application of the results.

  2. Cortical Neural Computation by Discrete Results Hypothesis

    Science.gov (United States)

    Castejon, Carlos; Nuñez, Angel

    2016-01-01

    One of the most challenging problems we face in neuroscience is to understand how the cortex performs computations. There is increasing evidence that the power of the cortical processing is produced by populations of neurons forming dynamic neuronal ensembles. Theoretical proposals and multineuronal experimental studies have revealed that ensembles of neurons can form emergent functional units. However, how these ensembles are implicated in cortical computations is still a mystery. Although cell ensembles have been associated with brain rhythms, the functional interaction remains largely unclear. It is still unknown how spatially distributed neuronal activity can be temporally integrated to contribute to cortical computations. A theoretical explanation integrating spatial and temporal aspects of cortical processing is still lacking. In this Hypothesis and Theory article, we propose a new functional theoretical framework to explain the computational roles of these ensembles in cortical processing. We suggest that complex neural computations underlying cortical processing could be temporally discrete and that sensory information would need to be quantized to be computed by the cerebral cortex. Accordingly, we propose that cortical processing is produced by the computation of discrete spatio-temporal functional units that we have called “Discrete Results” (Discrete Results Hypothesis). This hypothesis represents a novel functional mechanism by which information processing is computed in the cortex. Furthermore, we propose that precise dynamic sequences of “Discrete Results” is the mechanism used by the cortex to extract, code, memorize and transmit neural information. The novel “Discrete Results” concept has the ability to match the spatial and temporal aspects of cortical processing. We discuss the possible neural underpinnings of these functional computational units and describe the empirical evidence supporting our hypothesis. We propose that fast

  3. The discrete regime of flame propagation

    Science.gov (United States)

    Tang, Francois-David; Goroshin, Samuel; Higgins, Andrew

    The propagation of laminar dust flames in iron dust clouds was studied in a low-gravity envi-ronment on-board a parabolic flight aircraft. The elimination of buoyancy-induced convection and particle settling permitted measurements of fundamental combustion parameters such as the burning velocity and the flame quenching distance over a wide range of particle sizes and in different gaseous mixtures. The discrete regime of flame propagation was observed by substitut-ing nitrogen present in air with xenon, an inert gas with a significantly lower heat conductivity. Flame propagation in the discrete regime is controlled by the heat transfer between neighbor-ing particles, rather than by the particle burning rate used by traditional continuum models of heterogeneous flames. The propagation mechanism of discrete flames depends on the spa-tial distribution of particles, and thus such flames are strongly influenced by local fluctuations in the fuel concentration. Constant pressure laminar dust flames were observed inside 70 cm long, 5 cm diameter Pyrex tubes. Equally-spaced plate assemblies forming rectangular chan-nels were placed inside each tube to determine the quenching distance defined as the minimum channel width through which a flame can successfully propagate. High-speed video cameras were used to measure the flame speed and a fiber optic spectrometer was used to measure the flame temperature. Experimental results were compared with predictions obtained from a numerical model of a three-dimensional flame developed to capture both the discrete nature and the random distribution of particles in the flame. Though good qualitative agreement was obtained between model predictions and experimental observations, residual g-jitters and the short reduced-gravity periods prevented further investigations of propagation limits in the dis-crete regime. The full exploration of the discrete flame phenomenon would require high-quality, long duration reduced gravity environment

  4. Discrete quantum geometries and their effective dimension

    Energy Technology Data Exchange (ETDEWEB)

    Thuerigen, Johannes

    2015-07-02

    In several approaches towards a quantum theory of gravity, such as group field theory and loop quantum gravity, quantum states and histories of the geometric degrees of freedom turn out to be based on discrete spacetime. The most pressing issue is then how the smooth geometries of general relativity, expressed in terms of suitable geometric observables, arise from such discrete quantum geometries in some semiclassical and continuum limit. In this thesis I tackle the question of suitable observables focusing on the effective dimension of discrete quantum geometries. For this purpose I give a purely combinatorial description of the discrete structures which these geometries have support on. As a side topic, this allows to present an extension of group field theory to cover the combinatorially larger kinematical state space of loop quantum gravity. Moreover, I introduce a discrete calculus for fields on such fundamentally discrete geometries with a particular focus on the Laplacian. This permits to define the effective-dimension observables for quantum geometries. Analysing various classes of quantum geometries, I find as a general result that the spectral dimension is more sensitive to the underlying combinatorial structure than to the details of the additional geometric data thereon. Semiclassical states in loop quantum gravity approximate the classical geometries they are peaking on rather well and there are no indications for stronger quantum effects. On the other hand, in the context of a more general model of states which are superposition over a large number of complexes, based on analytic solutions, there is a flow of the spectral dimension from the topological dimension d on low energy scales to a real number between 0 and d on high energy scales. In the particular case of 1 these results allow to understand the quantum geometry as effectively fractal.

  5. Logic and discrete mathematics a concise introduction

    CERN Document Server

    Conradie, Willem

    2015-01-01

    A concise yet rigorous introduction to logic and discrete mathematics. This book features a unique combination of comprehensive coverage of logic with a solid exposition of the most important fields of discrete mathematics, presenting material that has been tested and refined by the authors in university courses taught over more than a decade.  The chapters on logic - propositional and first-order - provide a robust toolkit for logical reasoning, emphasizing the conceptual understanding of the language and the semantics of classical logic as well as practical applications through the easy

  6. Continuous-Discrete Path Integral Filtering

    Directory of Open Access Journals (Sweden)

    Bhashyam Balaji

    2009-08-01

    Full Text Available A summary of the relationship between the Langevin equation, Fokker-Planck-Kolmogorov forward equation (FPKfe and the Feynman path integral descriptions of stochastic processes relevant for the solution of the continuous-discrete filtering problem is provided in this paper. The practical utility of the path integral formula is demonstrated via some nontrivial examples. Specifically, it is shown that the simplest approximation of the path integral formula for the fundamental solution of the FPKfe can be applied to solve nonlinear continuous-discrete filtering problems quite accurately. The Dirac-Feynman path integral filtering algorithm is quite simple, and is suitable for real-time implementation.

  7. Digital and discrete geometry theory and algorithms

    CERN Document Server

    Chen, Li

    2014-01-01

    This book provides comprehensive coverage of the modern methods for geometric problems in the computing sciences. It also covers concurrent topics in data sciences including geometric processing, manifold learning, Google search, cloud data, and R-tree for wireless networks and BigData.The author investigates digital geometry and its related constructive methods in discrete geometry, offering detailed methods and algorithms. The book is divided into five sections: basic geometry; digital curves, surfaces and manifolds; discretely represented objects; geometric computation and processing; and a

  8. Hybrid Discrete-Continuous Markov Decision Processes

    Science.gov (United States)

    Feng, Zhengzhu; Dearden, Richard; Meuleau, Nicholas; Washington, Rich

    2003-01-01

    This paper proposes a Markov decision process (MDP) model that features both discrete and continuous state variables. We extend previous work by Boyan and Littman on the mono-dimensional time-dependent MDP to multiple dimensions. We present the principle of lazy discretization, and piecewise constant and linear approximations of the model. Having to deal with several continuous dimensions raises several new problems that require new solutions. In the (piecewise) linear case, we use techniques from partially- observable MDPs (POMDPS) to represent value functions as sets of linear functions attached to different partitions of the state space.

  9. Volume Effects in Discrete beta functions

    CERN Document Server

    Liu, Yuzhi; Zou, Haiyuan

    2011-01-01

    We calculate discrete beta functions corresponding to the two-lattice matching for the 2D O(N) models and Dyson's hierarchical model. We describe and explain finite-size effects such as the appearance of a nontrivial infrared fixed point that goes to infinity at infinite volume or the merging of an infrared and an ultraviolet fixed point. We present extensions of the RG flows to the complex coupling plane. We discuss the possibility of constructing a continuous beta function from the discrete one by using functional conjugation methods. We briefly discuss the relevance of these findings for the search of nontrivial fixed points in multiflavor lattice gauge theory models.

  10. Optical Planar Discrete Fourier and Wavelet Transforms

    Science.gov (United States)

    Cincotti, Gabriella; Moreolo, Michela Svaluto; Neri, Alessandro

    2007-10-01

    We present all-optical architectures to perform discrete wavelet transform (DWT), wavelet packet (WP) decomposition and discrete Fourier transform (DFT) using planar lightwave circuits (PLC) technology. Any compact-support wavelet filter can be implemented as an optical planar two-port lattice-form device, and different subband filtering schemes are possible to denoise, or multiplex optical signals. We consider both parallel and serial input cases. We design a multiport decoder/decoder that is able to generate/process optical codes simultaneously and a flexible logarithmic wavelength multiplexer, with flat top profile and reduced crosstalk.

  11. Modeling and simulation of discrete event systems

    CERN Document Server

    Choi, Byoung Kyu

    2013-01-01

    Computer modeling and simulation (M&S) allows engineers to study and analyze complex systems. Discrete-event system (DES)-M&S is used in modern management, industrial engineering, computer science, and the military. As computer speeds and memory capacity increase, so DES-M&S tools become more powerful and more widely used in solving real-life problems. Based on over 20 years of evolution within a classroom environment, as well as on decades-long experience in developing simulation-based solutions for high-tech industries, Modeling and Simulation of Discrete-Event Systems is the only book on

  12. Discrete, Continuous, and Hybrid Petri Nets

    CERN Document Server

    David, Rene

    2010-01-01

    Petri Nets were introduced and still successfully used to analyze and model discrete event systems especially in engineering and computer sciences such as in automatic control. Recently this discrete Petri Nets formalism was successfully extended to continuous and hybrid systems. This monograph presents a well written and clearly organized introduction in the standard methods of Petri Nets with the aim to reach an accurate understanding of continuous and hybrid Petri Nets, while preserving the consistency of basic concepts throughout the book. The book is a monograph as well as a didactic tool

  13. Discrete fractional Radon transforms and quadratic forms

    CERN Document Server

    Pierce, Lillian B

    2010-01-01

    We consider discrete analogues of fractional Radon transforms involving integration over paraboloids defined by positive definite quadratic forms. We prove sharp results for this class of discrete operators in all dimensions, providing necessary and sufficient conditions for them to extend to bounded operators from $\\ell^p$ to $\\ell^q$. The method involves an intricate spectral decomposition according to major and minor arcs, motivated by ideas from the circle method of Hardy and Littlewood. Techniques from harmonic analysis, in particular Fourier transform methods and oscillatory integrals, as well as the number theoretic structure of quadratic forms, exponential sums, and theta functions, play key roles in the proof.

  14. 1-D EQUILIBRIUM DISCRETE DIFFUSION MONTE CARLO

    Energy Technology Data Exchange (ETDEWEB)

    T. EVANS; ET AL

    2000-08-01

    We present a new hybrid Monte Carlo method for 1-D equilibrium diffusion problems in which the radiation field coexists with matter in local thermodynamic equilibrium. This method, the Equilibrium Discrete Diffusion Monte Carlo (EqDDMC) method, combines Monte Carlo particles with spatially discrete diffusion solutions. We verify the EqDDMC method with computational results from three slab problems. The EqDDMC method represents an incremental step toward applying this hybrid methodology to non-equilibrium diffusion, where it could be simultaneously coupled to Monte Carlo transport.

  15. Discrete dispersion models and their Tweedie asymptotics

    DEFF Research Database (Denmark)

    Jørgensen, Bent; Kokonendji, Célestin C.

    2016-01-01

    in this approach, whereas several overdispersed discrete distributions, such as the Neyman Type A, Pólya-Aeppli, negative binomial and Poisson-inverse Gaussian, turn out to be Poisson-Tweedie factorial dispersion models with power dispersion functions, analogous to ordinary Tweedie exponential dispersion models...... with power variance functions. Using the factorial cumulant generating function as tool, we introduce a dilation operation as a discrete analogue of scaling, generalizing binomial thinning. The Poisson-Tweedie factorial dispersion models are closed under dilation, which in turn leads to a Poisson...

  16. 7th International Conference on Discrete Element Methods

    CERN Document Server

    Feng, Yuntian; Mustoe, Graham

    2017-01-01

    This book presents the latest advances in Discrete Element Methods (DEM) and technology. It is the proceeding of 7th International Conference on DEM which was held at Dalian University of Technology on August 1 - 4, 2016. The subject of this book are the DEM and related computational techniques such as DDA, FEM/DEM, molecular dynamics, SPH, Meshless methods, etc., which are the main computational methods for modeling discontinua. In comparison to continua which have been already studied for a long time, the research of discontinua is relatively new, but increases dramatically in recent years and has already become an important field. This book will benefit researchers and scientists from the academic fields of physics, engineering and applied mathematics, as well as from industry and national laboratories who are interested in the DEM. .

  17. A discrete variable representation for electron-hydrogen atom scattering

    Energy Technology Data Exchange (ETDEWEB)

    Gaucher, L.F.

    1994-08-01

    A discrete variable representation (DVR) suitable for treating the quantum scattering of a low energy electron from a hydrogen atom is presented. The benefits of DVR techniques (e.g. the removal of the requirement of calculating multidimensional potential energy matrix elements and the availability of iterative sparse matrix diagonalization/inversion algorithms) have for many years been applied successfully to studies of quantum molecular scattering. Unfortunately, the presence of a Coulomb singularity at the electrically unshielded center of a hydrogen atom requires high radial grid point densities in this region of the scattering coordinate, while the presence of finite kinetic energy in the asymptotic scattering electron also requires a sufficiently large radial grid point density at moderate distances from the nucleus. The constraints imposed by these two length scales have made application of current DVR methods to this scattering event difficult.

  18. Discrete variable representation for singular Hamiltonians

    DEFF Research Database (Denmark)

    Schneider, B. I.; Nygaard, Nicolai

    2004-01-01

    We discuss the application of the discrete variable representation (DVR) to Schrodinger problems which involve singular Hamiltonians. Unlike recent authors who invoke transformations to rid the eigenvalue equation of singularities at the cost of added complexity, we show that an approach based...

  19. A Discrete Dynamical Model of Signed Partitions

    Directory of Open Access Journals (Sweden)

    G. Chiaselotti

    2013-01-01

    Full Text Available We use a discrete dynamical model with three evolution rules in order to analyze the structure of a partially ordered set of signed integer partitions whose main properties are actually not known. This model is related to the study of some extremal combinatorial sum problems.

  20. Electroless plating apparatus for discrete microsized particles

    Science.gov (United States)

    Mayer, Anton

    1978-01-01

    Method and apparatus are disclosed for producing very uniform coatings of a desired material on discrete microsized particles by electroless techniques. Agglomeration or bridging of the particles during the deposition process is prevented by imparting a sufficiently random motion to the particles that they are not in contact with each other for a time sufficient for such to occur.

  1. Discrete Fresnel Transform and Its Circular Convolution

    CERN Document Server

    Ouyang, Xing; Gunning, Fatima; Zhang, Hongyu; Guan, Yong Liang

    2015-01-01

    Discrete trigonometric transformations, such as the discrete Fourier and cosine/sine transforms, are important in a variety of applications due to their useful properties. For example, one well-known property is the convolution theorem for Fourier transform. In this letter, we derive a discrete Fresnel transform (DFnT) from the infinitely periodic optical gratings, as a linear trigonometric transform. Compared to the previous formulations of DFnT, the DFnT in this letter has no degeneracy, which hinders its mathematic applications, due to destructive interferences. The circular convolution property of the DFnT is studied for the first time. It is proved that the DFnT of a circular convolution of two sequences equals either one circularly convolving with the DFnT of the other. As circular convolution is a fundamental process in discrete systems, the DFnT not only gives the coefficients of the Talbot image, but can also be useful for optical and digital signal processing and numerical evaluation of the Fresnel ...

  2. Cuspidal discrete series for projective hyperbolic spaces

    DEFF Research Database (Denmark)

    Andersen, Nils Byrial; Flensted-Jensen, Mogens

    2013-01-01

    Abstract. We have in [1] proposed a definition of cusp forms on semisimple symmetric spaces G/H, involving the notion of a Radon transform and a related Abel transform. For the real non-Riemannian hyperbolic spaces, we showed that there exists an infinite number of cuspidal discrete series, and a...

  3. Discrete-signal analysis and design

    CERN Document Server

    Sabin, William E

    2008-01-01

    William E. Sabin, MSEE, Life Member IEEE, has worked at a professional engineering level in the electronics industry for forty years in almost all areas of signal processing, including analog, discrete, and digital. He has coedited three books on the subject of radio systems and circuits and is the author of about forty technical articles in electronics journals.

  4. Discrete element modeling of subglacial sediment deformation

    DEFF Research Database (Denmark)

    Damsgaard, Anders; Egholm, David L.; Piotrowski, Jan A.

    2013-01-01

    The Discrete Element Method (DEM) is used in this study to explore the highly nonlinear dynamics of a granular bed when exposed to stress conditions comparable to those at the bed of warm-based glaciers. Complementary to analog experiments, the numerical approach allows a detailed analysis of the...

  5. Stable discrete representation of relativistically drifting plasmas

    CERN Document Server

    Kirchen, Manuel; Godfrey, Brendan B; Dornmair, Irene; Jalas, Soeren; Peters, Kevin; Vay, Jean-Luc; Maier, Andreas R

    2016-01-01

    Representing the electrodynamics of relativistically drifting particle ensembles in discrete, co-propagating Galilean coordinates enables the derivation of a Particle-in-Cell algorithm that is intrinsically free of the Numerical Cherenkov Instability, for plasmas flowing at a uniform velocity. Application of the method is shown by modeling plasma accelerators in a Lorentz-transformed optimal frame of reference.

  6. The Discrete Site Sticky Wall Model.

    Science.gov (United States)

    1986-05-27

    TECHNICAL REPORT #23 THE DISCRETE SITE STICKY WALL tMDEL by J.P. Badiali Laboratoire Propre No 15 de CNRS Physique des Liquides et Electrochimie Tour 22, 5e...Liquides et Electrochimie NTIS CRA&I DTIC TAB 5 Tour 22, 5e Etage, 4 Place Jussieu U’annou;.ced . J ’ tificatlo rn

  7. A Note on Discrete Mathematics and Calculus.

    Science.gov (United States)

    O'Reilly, Thomas J.

    1987-01-01

    Much of the current literature on the topic of discrete mathematics and calculus during the first two years of an undergraduate mathematics curriculum is cited. A relationship between the recursive integration formulas and recursively defined polynomials is described. A Pascal program is included. (Author/RH)

  8. Teaching Discrete Mathematics with Graphing Calculators.

    Science.gov (United States)

    Masat, Francis E.

    Graphing calculator use is often thought of in terms of pre-calculus or continuous topics in mathematics. This paper contains examples and activities that demonstrate useful, interesting, and easy ways to use a graphing calculator with discrete topics. Examples are given for each of the following topics: functions, mathematical induction and…

  9. Fair value accounting and managerial discretion

    NARCIS (Netherlands)

    Byrne, A.; Clacher, I.; Hillier, D.; Hodgson, A.

    2008-01-01

    We analyse the extent to which managers exercise discretion under fair value accounting and the value relevance of these disclosures. Utilising a sample of firms that apply the UK fair value pension accounting standard, (FRS-17), we examine the main determinants of the assumptions managers use to ar

  10. A Cyclic Representation of Discrete Coordination Procedures

    CERN Document Server

    Agaev, Rafig

    2011-01-01

    We show that any discrete opinion pooling procedure with positive weights can be asymptotically approximated by DeGroot's procedure whose communication digraph is a Hamiltonian cycle with loops. In this cycle, the weight of each arc (which is not a loop) is inversely proportional to the influence of the agent the arc leads to.

  11. Conjugacy classes in discrete Heisenberg groups

    Energy Technology Data Exchange (ETDEWEB)

    Budylin, R Ya [Steklov Mathematical Institute of Russian Academy of Sciences (Russian Federation)

    2014-08-01

    We study an extension of a discrete Heisenberg group coming from the theory of loop groups and find invariants of conjugacy classes in this group. In some cases, including the case of the integer Heisenberg group, we make these invariants more explicit. Bibliography: 4 titles.

  12. Stability Criterion for Discrete-Time Systems

    Directory of Open Access Journals (Sweden)

    K. Ratchagit

    2010-01-01

    Full Text Available This paper is concerned with the problem of delay-dependent stability analysis for discrete-time systems with interval-like time-varying delays. The problem is solved by applying a novel Lyapunov functional, and an improved delay-dependent stability criterion is obtained in terms of a linear matrix inequality.

  13. Web-Based Implementation of Discrete Mathematics

    Science.gov (United States)

    Love, Tanzy; Keinert, Fritz; Shelley, Mack

    2006-01-01

    The Department of Mathematics at Iowa State University teaches a freshman-level Discrete Mathematics course with total enrollment of about 1,800 students per year. The traditional format includes large lectures, with about 150 students each, taught by faculty and temporary instructors in two class sessions per week and recitation sections, with…

  14. Imposing det E > 0 in discrete

    NARCIS (Netherlands)

    Loll, R.

    2006-01-01

    We point out that the inequality detE > 0 distinguishes the kinematical phase space of canonical connection gravity from that of a gauge field theory, and characterize the eigen- vectors with positive, negative and zero-eigenvalue of the corresponding quantum operator in a lattice-discretized versio

  15. A Simple Discrete System with Chaotic Behavior

    NARCIS (Netherlands)

    Asveld, Peter R.J.

    1988-01-01

    We discuss the behavior of a particular discrete system, viz. Post's system of tag with alphabet $\\{0,1\\}$, deletion number $d=3$, and rules: $0\\rightarrow 00$, $1\\rightarrow 1101$. As initial strings we consider all strings of length less than or equal to 15 as well as all 'worst case' inputs of t

  16. Conservation of wave action under multisymplectic discretizations

    NARCIS (Netherlands)

    Frank, J.E.

    2006-01-01

    In this paper we discuss the conservation of wave action under numerical discretization by variational and multisymplectic methods. Both the abstract wave action conservation defined with respect to a smooth, periodic, one-parameter ensemble of flow realizations and the specific wave action based on

  17. Analysis hierarchical model for discrete event systems

    Science.gov (United States)

    Ciortea, E. M.

    2015-11-01

    The This paper presents the hierarchical model based on discrete event network for robotic systems. Based on the hierarchical approach, Petri network is analysed as a network of the highest conceptual level and the lowest level of local control. For modelling and control of complex robotic systems using extended Petri nets. Such a system is structured, controlled and analysed in this paper by using Visual Object Net ++ package that is relatively simple and easy to use, and the results are shown as representations easy to interpret. The hierarchical structure of the robotic system is implemented on computers analysed using specialized programs. Implementation of hierarchical model discrete event systems, as a real-time operating system on a computer network connected via a serial bus is possible, where each computer is dedicated to local and Petri model of a subsystem global robotic system. Since Petri models are simplified to apply general computers, analysis, modelling, complex manufacturing systems control can be achieved using Petri nets. Discrete event systems is a pragmatic tool for modelling industrial systems. For system modelling using Petri nets because we have our system where discrete event. To highlight the auxiliary time Petri model using transport stream divided into hierarchical levels and sections are analysed successively. Proposed robotic system simulation using timed Petri, offers the opportunity to view the robotic time. Application of goods or robotic and transmission times obtained by measuring spot is obtained graphics showing the average time for transport activity, using the parameters sets of finished products. individually.

  18. Two modified discrete chirp Fourier transform schemes

    Institute of Scientific and Technical Information of China (English)

    樊平毅; 夏香根

    2001-01-01

    This paper presents two modified discrete chirp Fourier transform (MDCFT) schemes.Some matched filter properties such as the optimal selection of the transform length, and its relationship to analog chirp-Fourier transform are studied. Compared to the DCFT proposed previously, theoretical and simulation results have shown that the two MDCFTs can further improve the chirp rate resolution of the detected signals.

  19. Fair value accounting and managerial discretion

    NARCIS (Netherlands)

    Byrne, A.; Clacher, I.; Hillier, D.; Hodgson, A.

    2008-01-01

    We analyse the extent to which managers exercise discretion under fair value accounting and the value relevance of these disclosures. Utilising a sample of firms that apply the UK fair value pension accounting standard, (FRS-17), we examine the main determinants of the assumptions managers use to ar

  20. Optimizing discrete control systems with phase limitations

    Energy Technology Data Exchange (ETDEWEB)

    Shakhverdian, S.B.; Abramian, A.K.

    1981-01-01

    A new method is proposed for solving discrete problems of optimizing control systems with limitations on the phase coordinates. Results are given from experimental research which demonstrate the need to introduce tangential limitations independent of the method of accounting for the phase limitations.

  1. Discrete design optimization accounting for practical constraints

    NARCIS (Netherlands)

    Schevenels, M.; McGinn, S.; Rolvink, A.; Coenders, J.L.

    2013-01-01

    This paper presents a heuristic algorithm for discrete design optimization, based on the optimality criteria method. Practical applicability is the first concern; special attention is therefore paid to the implementation of technological constraints. The method is generally applicable, but in order

  2. Fair value accounting and managerial discretion

    NARCIS (Netherlands)

    Byrne, A.; Clacher, I.; Hillier, D.; Hodgson, A.

    2008-01-01

    We analyse the extent to which managers exercise discretion under fair value accounting and the value relevance of these disclosures. Utilising a sample of firms that apply the UK fair value pension accounting standard, (FRS-17), we examine the main determinants of the assumptions managers use to

  3. Symmetry-preserving discretization for DNS

    NARCIS (Netherlands)

    Verstappen, R.W.C.P.; Dröge, M.T.; Veldman, A.E.P.; Friedrich, R; Geurts, BJ; Metais, O

    2004-01-01

    This paper describes a numerical method for solving the (incompressible) Navier-Stokes equations that is based on the idea that the motivation for discretizing differential operators should be to mimic their fundamental conservation and dissipation properties. Therefore, the symmetry of the underlyi

  4. Models for neutrino mass with discrete symmetries

    Science.gov (United States)

    Morisi, S.

    2011-08-01

    Discrete non-abelian flavor symmetries give in a natural way tri-bimaximal (TBM) mixing as showed in a prototype model. However neutrino mass matrix pattern may be very different from the tri-bimaximal one if small deviations of TBM will be observed. We give the result of a model independent analysis for TBM neutrino mass pattern.

  5. Models for neutrino mass with discrete symmetries

    CERN Document Server

    Morisi, S

    2010-01-01

    Discrete non-abelian flavor symmetries give in a natural way tri-bimaximal (TBM) mixing as showed in a prototype model. However neutrino mass matrix pattern may be very different from the tri-bimaximal one if small deviations of TBM will be observed. We give the result of a model independent analysis for TBM neutrino mass pattern.

  6. Discrete structures in F-theory compactifications

    Energy Technology Data Exchange (ETDEWEB)

    Till, Oskar

    2016-05-04

    In this thesis we study global properties of F-theory compactifications on elliptically and genus-one fibered Calabi-Yau varieties. This is motivated by phenomenological considerations as well as by the need for a deeper understanding of the set of consistent F-theory vacua. The global geometric features arise from discrete and arithmetic structures in the torus fiber and can be studied in detail for fibrations over generic bases. In the case of elliptic fibrations we study the role of the torsion subgroup of the Mordell-Weil group of sections in four dimensional compactifications. We show how the existence of a torsional section restricts the admissible matter representations in the theory. This is shown to be equivalent to inducing a non-trivial fundamental group of the gauge group. Compactifying F-theory on genus-one fibrations with multisections gives rise to discrete selection rules. In field theory the discrete symmetry is a broken U(1) symmetry. In the geometry the higgsing corresponds to a conifold transition. We explain in detail the origin of the discrete symmetry from two different M-theory phases and put the result into the context of torsion homology. Finally we systematically construct consistent gauge fluxes on genus-one fibrations and show that these induce an anomaly free chiral spectrum.

  7. PHASE CHAOS IN THE DISCRETE KURAMOTO MODEL

    DEFF Research Database (Denmark)

    Maistrenko, V.; Vasylenko, A.; Maistrenko, Y.;

    2010-01-01

    The paper describes the appearance of a novel, high-dimensional chaotic regime, called phase chaos, in a time-discrete Kuramoto model of globally coupled phase oscillators. This type of chaos is observed at small and intermediate values of the coupling strength. It arises from the nonlinear inter...

  8. Geometric phases in discrete dynamical systems

    Energy Technology Data Exchange (ETDEWEB)

    Cartwright, Julyan H.E., E-mail: julyan.cartwright@csic.es [Instituto Andaluz de Ciencias de la Tierra, CSIC–Universidad de Granada, E-18100 Armilla, Granada (Spain); Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, E-18071 Granada (Spain); Piro, Nicolas, E-mail: nicolas.piro@epfl.ch [École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne (Switzerland); Piro, Oreste, E-mail: piro@imedea.uib-csic.es [Departamento de Física, Universitat de les Illes Balears, E-07122 Palma de Mallorca (Spain); Tuval, Idan, E-mail: ituval@imedea.uib-csic.es [Mediterranean Institute for Advanced Studies, CSIC–Universitat de les Illes Balears, E-07190 Mallorca (Spain)

    2016-10-14

    In order to study the behaviour of discrete dynamical systems under adiabatic cyclic variations of their parameters, we consider discrete versions of adiabatically-rotated rotators. Parallelling the studies in continuous systems, we generalize the concept of geometric phase to discrete dynamics and investigate its presence in these rotators. For the rotated sine circle map, we demonstrate an analytical relationship between the geometric phase and the rotation number of the system. For the discrete version of the rotated rotator considered by Berry, the rotated standard map, we further explore this connection as well as the role of the geometric phase at the onset of chaos. Further into the chaotic regime, we show that the geometric phase is also related to the diffusive behaviour of the dynamical variables and the Lyapunov exponent. - Highlights: • We extend the concept of geometric phase to maps. • For the rotated sine circle map, we demonstrate an analytical relationship between the geometric phase and the rotation number. • For the rotated standard map, we explore the role of the geometric phase at the onset of chaos. • We show that the geometric phase is related to the diffusive behaviour of the dynamical variables and the Lyapunov exponent.

  9. Discrete control of resonant wave energy devices.

    Science.gov (United States)

    Clément, A H; Babarit, A

    2012-01-28

    Aiming at amplifying the energy productive motion of wave energy converters (WECs) in response to irregular sea waves, the strategies of discrete control presented here feature some major advantages over continuous control, which is known to require, for optimal operation, a bidirectional power take-off able to re-inject energy into the WEC system during parts of the oscillation cycles. Three different discrete control strategies are described: latching control, declutching control and the combination of both, which we term latched-operating-declutched control. It is shown that any of these methods can be applied with great benefit, not only to mono-resonant WEC oscillators, but also to bi-resonant and multi-resonant systems. For some of these applications, it is shown how these three discrete control strategies can be optimally defined, either by analytical solution for regular waves, or numerically, by applying the optimal command theory in irregular waves. Applied to a model of a seven degree-of-freedom system (the SEAREV WEC) to estimate its annual production on several production sites, the most efficient of these discrete control strategies was shown to double the energy production, regardless of the resource level of the site, which may be considered as a real breakthrough, rather than a marginal improvement.

  10. Discrete homology theory for metric spaces

    NARCIS (Netherlands)

    H. Barcelo (Hélène); V. Capraro (Valerio); J. A. White; H. Barcelo (Hélène)

    2014-01-01

    htmlabstractWe define and study a notion of discrete homology theory for metric spaces. Instead of working with simplicial homology, our chain complexes are given by Lipschitz maps from an n n -dimensional cube to a fixed metric space. We prove that the resulting homology theory satisfies a

  11. A Dynamics for Discrete Quantum Gravity

    CERN Document Server

    Gudder, Stan

    2013-01-01

    This paper is based on the causal set approach to discrete quantum gravity. We first describe a classical sequential growth process (CSGP) in which the universe grows one element at a time in discrete steps. At each step the process has the form of a causal set (causet) and the "completed" universe is given by a path through a discretely growing chain of causets. We then quantize the CSGP by forming a Hilbert space $H$ on the set of paths. The quantum dynamics is governed by a sequence of positive operators $\\rho_n$ on $H$ that satisfy normalization and consistency conditions. The pair $(H,\\brac{\\rho_n})$ is called a quantum sequential growth process (QSGP). We next discuss a concrete realization of a QSGP in terms of a natural quantum action. This gives an amplitude process related to the sum over histories" approach to quantum mechanics. Finally, we briefly discuss a discrete form of Einstein's field equation and speculate how this may be employed to compare the present framework with classical general rela...

  12. Symmetric products, permutation orbifolds and discrete torsion

    CERN Document Server

    Bántay, P

    2000-01-01

    Symmetric product orbifolds, i.e. permutation orbifolds of the full symmetric group S_{n} are considered by applying the general techniques of permutation orbifolds. Generating functions for various quantities, e.g. the torus partition functions and the Klein-bottle amplitudes are presented, as well as a simple expression for the discrete torsion coefficients.

  13. A discrete anisotropic model for Scheibe aggregates

    Directory of Open Access Journals (Sweden)

    O. Bang

    1991-05-01

    Full Text Available A discrete anisotropic nonlinear model for the dynamics of Scheibe aggregates is investigated. The collapse of the collective excitations found by Möbius and Kuhn is described as a shrinking ring wave, which is eventually absorbed by an acceptor molecule. An optimal acceptor loss is found.

  14. Discrete Tomography and Imaging of Polycrystalline Structures

    DEFF Research Database (Denmark)

    Alpers, Andreas

    High resolution transmission electron microscopy is commonly considered as the standard application for discrete tomography. While this has yet to be technically realized, new applications with a similar flavor have emerged in materials science. In our group at Ris� DTU (Denmark's National...

  15. The Pairing Matrix in Discrete Electromagnetism On the Geometry of Discrete de Rham Currents

    CERN Document Server

    Auchmann, B

    2007-01-01

    We introduce pairing matrices on simplicial cell complexes in discrete electromagnetism as a means to avoid the explicit construction of a topologically dual complex. Interestingly, the Finite Element Method with first-order Whitney elements – when it is looked upon from a cell-method perspective – features pairing matrices and thus an implicitly defined dual mesh. We show that the pairing matrix can be used to construct discrete energy products. In this exercise we find that different formalisms lead to equivalent matrix representations. Discrete de Rham currents are an elegant way to subsume these geometrically equivalent but formally distinct ways of defining energy-products.

  16. Self-Assembly of Discrete Metal Complexes in Aqueous Solution via Block Copolypeptide Amphiphiles

    Directory of Open Access Journals (Sweden)

    Timothy J. Deming

    2013-01-01

    Full Text Available The integration of discrete metal complexes has been attracting significant interest due to the potential of these materials for soft metal-metal interactions and supramolecular assembly. Additionally, block copolypeptide amphiphiles have been investigated concerning their capacity for self-assembly into structures such as nanoparticles, nanosheets and nanofibers. In this study, we combined these two concepts by investigating the self-assembly of discrete metal complexes in aqueous solution using block copolypeptides. Normally, discrete metal complexes such as [Au(CN2]−, when molecularly dispersed in water, cannot interact with one another. Our results demonstrated, however, that the addition of block copolypeptide amphiphiles such as K183L19 to [Au(CN2]− solutions induced one-dimensional integration of the discrete metal complex, resulting in photoluminescence originating from multinuclear complexes with metal-metal interactions. Transmission electron microscopy (TEM showed a fibrous nanostructure with lengths and widths of approximately 100 and 20 nm, respectively, which grew to form advanced nanoarchitectures, including those resembling the weave patterns of Waraji (traditional Japanese straw sandals. This concept of combining block copolypeptide amphiphiles with discrete coordination compounds allows the design of flexible and functional supramolecular coordination systems in water.

  17. Caloric Effects in Methylammonium Lead Iodide from Molecular Dynamics Simulations

    OpenAIRE

    Liu, Shi; Cohen, Ronald E.

    2016-01-01

    Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking methylammonium lead iodide (MAPbI$_3$) as an example, using all-atom molecular dynamics simulations with a first-principles based interatomic potential. The adiabatic thermal change is estimated directly by introducing different driving fields in the simulations. ...

  18. Adsorption of homopolypeptides on gold investigated using atomistic molecular dynamics

    OpenAIRE

    Vila Verde, A.; Beltramo, Peter J.; Maranas, Janna K.

    2011-01-01

    We investigate the role of dynamics on adsorption of peptides to gold surfaces using all-atom molecular dynamics simulations in explicit solvent. We choose six homopolypeptides [Ala 10 , Ser 10 , Thr 10 , Arg 10 , Lys 10 , and Gln 10 ], for which experimental surface coverages are not correlated with amino acid level affinities for gold, with the idea that dynamic properties may also play a role. To assess dynamics we determine both conformational movemen...

  19. Exterior difference systems and invariance properties of discrete mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Xie Zheng; Xie Duanqiang; Li Hongbo [Center of Mathematical Sciences, Zhejiang University, Zhejiang 310027 (China); Key Laboratory of Mathematics Mechanization, Chinese Academy of Sciences, Beijing 100080 (China)], E-mail: lenozhengxie@yahoo.com.cn

    2008-06-27

    Invariance properties describe the fundamental physical laws in discrete mechanics. Can those properties be described in a geometric way? We investigate an exterior difference system called the discrete Euler-Lagrange system, whose solution has one-to-one correspondence with solutions of discrete Euler-Lagrange equations, and use it to define the first integrals. The preservation of the discrete symplectic form along the discrete Hamilton phase flows and the discrete Noether's theorem is also described in the language of difference forms.

  20. Relation between Type-II Discrete Sine Transform and Type -I Discrete Hartley Transform

    Directory of Open Access Journals (Sweden)

    M.Narayan Murty

    2017-06-01

    Full Text Available In this paper, a relation for finding type-II discrete sine transform (DST from type-I discrete Hartley transform (DHT has been derived. The transform length N is taken as even. Using this relation, the (N - 1 output components of DST can be realized from DHT. The DHT is one of the transforms used for converting data in time domain into frequency domain using only real values.

  1. Application of an efficient Bayesian discretization method to biomedical data

    Directory of Open Access Journals (Sweden)

    Gopalakrishnan Vanathi

    2011-07-01

    Full Text Available Abstract Background Several data mining methods require data that are discrete, and other methods often perform better with discrete data. We introduce an efficient Bayesian discretization (EBD method for optimal discretization of variables that runs efficiently on high-dimensional biomedical datasets. The EBD method consists of two components, namely, a Bayesian score to evaluate discretizations and a dynamic programming search procedure to efficiently search the space of possible discretizations. We compared the performance of EBD to Fayyad and Irani's (FI discretization method, which is commonly used for discretization. Results On 24 biomedical datasets obtained from high-throughput transcriptomic and proteomic studies, the classification performances of the C4.5 classifier and the naïve Bayes classifier were statistically significantly better when the predictor variables were discretized using EBD over FI. EBD was statistically significantly more stable to the variability of the datasets than FI. However, EBD was less robust, though not statistically significantly so, than FI and produced slightly more complex discretizations than FI. Conclusions On a range of biomedical datasets, a Bayesian discretization method (EBD yielded better classification performance and stability but was less robust than the widely used FI discretization method. The EBD discretization method is easy to implement, permits the incorporation of prior knowledge and belief, and is sufficiently fast for application to high-dimensional data.

  2. Breatherlike excitations in discrete lattices with noise and nonlinear damping

    DEFF Research Database (Denmark)

    Christiansen, Peter Leth; Gaididei, Yuri B.; Johansson, Magnus

    1997-01-01

    We discuss the stability of highly localized, ''breatherlike,'' excitations in discrete nonlinear lattices under the influence of thermal fluctuations. The particular model considered is the discrete nonlinear Schrodinger equation in the regime of high nonlinearity, where temperature effects...

  3. Is Discrete Mathematics the New Math of the Eighties?

    Science.gov (United States)

    Hart, Eric W.

    1985-01-01

    Considered are what discrete mathematics includes, some parallels and differences between new math and discrete mathematics (listed in a table), and lessons to be learned. A list of references is included. (MNS)

  4. Convergence of posteriors for discretized log Gaussian Cox processes

    DEFF Research Database (Denmark)

    Waagepetersen, Rasmus Plenge

    2004-01-01

    In Markov chain Monte Carlo posterior computation for log Gaussian Cox processes (LGCPs) a discretization of the continuously indexed Gaussian field is required. It is demonstrated that approximate posterior expectations computed from discretized LGCPs converge to the exact posterior expectations...

  5. Reducing pressure oscillations in discrete fluid power systems

    DEFF Research Database (Denmark)

    Hansen, Anders Hedegaard; Pedersen, Henrik Clemmensen

    2016-01-01

    Discrete fluid power systems featuring transmission lines inherently include pressure oscillations. Experimental verification of a discrete fluid power power take off system for wave energy converters has shown the cylinder pressure to oscillate as force shifts are performed. This article...

  6. Discrete coherent states for higher Landau levels

    Science.gov (United States)

    Abreu, L. D.; Balazs, P.; de Gosson, M.; Mouayn, Z.

    2015-12-01

    We consider the quantum dynamics of a charged particle evolving under the action of a constant homogeneous magnetic field, with emphasis on the discrete subgroups of the Heisenberg group (in the Euclidean case) and of the SL(2 , R) group (in the Hyperbolic case). We investigate completeness properties of discrete coherent states associated with higher order Euclidean and hyperbolic Landau levels, partially extending classic results of Perelomov and of Bargmann, Butera, Girardello and Klauder. In the Euclidean case, our results follow from identifying the completeness problem with known results from the theory of Gabor frames. The results for the hyperbolic setting follow by using a combination of methods from coherent states, time-scale analysis and the theory of Fuchsian groups and their associated automorphic forms.

  7. Discrete and continuous simulation theory and practice

    CERN Document Server

    Bandyopadhyay, Susmita

    2014-01-01

    When it comes to discovering glitches inherent in complex systems-be it a railway or banking, chemical production, medical, manufacturing, or inventory control system-developing a simulation of a system can identify problems with less time, effort, and disruption than it would take to employ the original. Advantageous to both academic and industrial practitioners, Discrete and Continuous Simulation: Theory and Practice offers a detailed view of simulation that is useful in several fields of study.This text concentrates on the simulation of complex systems, covering the basics in detail and exploring the diverse aspects, including continuous event simulation and optimization with simulation. It explores the connections between discrete and continuous simulation, and applies a specific focus to simulation in the supply chain and manufacturing field. It discusses the Monte Carlo simulation, which is the basic and traditional form of simulation. It addresses future trends and technologies for simulation, with par...

  8. Testing Preference Axioms in Discrete Choice experiments

    DEFF Research Database (Denmark)

    Hougaard, Jens Leth; Østerdal, Lars Peter; Tjur, Tue

    Recent studies have tested the preference axioms of completeness and transitivity, and have detected other preference phenomena such as unstability, learning- and tiredness effects, ordering effects and dominance, in stated preference discrete choice experiments. However, it has not been explicitly...... addressed in these studies which preference models are actually being tested, and the connection between the statistical tests performed and the relevant underlying models of respondent behavior has not been explored further. This paper tries to fill that gap. We specifically analyze the meaning and role...... of the preference axioms and other preference phenomena in the context of stated preference discrete choice experiments, and examine whether or how these can be subject to meaningful (statistical) tests...

  9. Nonlinear Control and Discrete Event Systems

    Science.gov (United States)

    Meyer, George; Null, Cynthia H. (Technical Monitor)

    1995-01-01

    As the operation of large systems becomes ever more dependent on extensive automation, the need for an effective solution to the problem of design and validation of the underlying software becomes more critical. Large systems possesses much detailed structure, typically hierarchical, and they are hybrid. Information processing at the top of the hierarchy is by means of formal logic and sentences; on the bottom it is by means of simple scalar differential equations and functions of time; and in the middle it is by an interacting mix of nonlinear multi-axis differential equations and automata, and functions of time and discrete events. The lecture will address the overall problem as it relates to flight vehicle management, describe the middle level, and offer a design approach that is based on Differential Geometry and Discrete Event Dynamic Systems Theory.

  10. Discrete PID Tuning Using Artificial Intelligence Techniques

    Directory of Open Access Journals (Sweden)

    Petr DOLEŽEL

    2009-06-01

    Full Text Available PID controllers are widely used in industry these days due to their useful properties such as simple tuning or robustness. While they are applicable to many control problems, they can perform poorly in some applications. Highly nonlinear system control with constrained manipulated variable can be mentioned as an example. The point of the paper is to string together convenient qualities of conventional PID control and progressive techniques based on Artificial Intelligence. Proposed control method should deal with even highly nonlinear systems. To be more specific, there is described new method of discrete PID controller tuning in this paper. This method tunes discrete PID controller parameters online through the use of genetic algorithm and neural model of controlled system in order to control successfully even highly nonlinear systems. After method description and some discussion, there is performed control simulation and comparison to one chosen conventional control method.

  11. A Factoring and Discrete Logarithm based Cryptosystem

    CERN Document Server

    Ciss, Abdoul Aziz; Sow, Djiby

    2012-01-01

    This paper introduces a new public key cryptosystem based on two hard problems : the cube root extraction modulo a composite moduli (which is equivalent to the factorisation of the moduli) and the discrete logarithm problem. These two hard problems are combined dur- ing the key generation, encryption and decryption phases. By combining the IFP and the DLP we introduce a secure and efficient public key cryptosystem. To break the scheme, an adversary may solve the IFP and the DLP separately which is computationally infeasible. The key gen- eration is a simple operation based on the discrete logarithm modulo a composite moduli. The encryption phase is based both on the cube root computation and the DLP. These operations are computationally efficient.

  12. Early Universes with Effective Discrete Time

    CERN Document Server

    Baulieu, Laurent

    2016-01-01

    The mechanism for triggering the universe inflation could be that at very early periods the time variable was discrete instead of smooth. Alternatively, and perhaps equivalently, it could be the consequence that the metrics of the early universe was a strongly concentrated gravitational coherent state with very high frequency oscillations, allowing local pair creations by a generalisation to gravity of the Schwinger mechanism, perhaps by creation of black holes of masses superior to the Planck scale. The lattice spacing between two clicks in the discrete time picture corresponds to the inverse frequency of the gravitational coherent state in the other picture. In both cases, a much lower time than the Planck time might represent a new fundamental scale, giving new type of physics. To make possible a concrete estimation of the pair production probability, we propose that the oscillating coherent state metrics that defines this very early geometry minimises the Einstein gravity action coupled to interacting 1-,...

  13. Teaching Formal Methods and Discrete Mathematics

    Directory of Open Access Journals (Sweden)

    Mathieu Jaume

    2014-04-01

    Full Text Available Despite significant advancements in the conception of (formal integrated development environments, applying formal methods in software industry is still perceived as a difficult task. To make the task easier, providing tools that help during the development cycle is essential but we think that education of computer scientists and software engineers is also an important challenge to take up. Indeed, we believe that formal methods courses do not appear sufficiently early in compter science curricula and thus are not widely used and perceived as a valid professional skill. In this paper, we claim that teaching formal methods could be done at the undergraduate level by mixing formal methods and discrete mathematics courses and we illustrate such an approach with a small develop- ment within FoCaLiZe. We also believe that this could considerably benefit the learning of discrete mathematics.

  14. Strong coupling, discrete symmetry and flavour

    CERN Document Server

    Abel, Steven

    2010-01-01

    We show how two principles - strong coupling and discrete symmetry - can work together to generate the flavour structure of the Standard Model. We propose that in the UV the full theory has a discrete flavour symmetry, typically only associated with tribimaximal mixing in the neutrino sector. Hierarchies in the particle masses and mixing matrices then emerge from multiple strongly coupled sectors that break this symmetry. This allows for a realistic flavour structure, even in models built around an underlying grand unified theory. We use two different techniques to understand the strongly coupled physics: confinement in N=1 supersymmetry and the AdS/CFT correspondence. Both approaches yield equivalent results and can be represented in a clear, graphical way where the flavour symmetry is realised geometrically.

  15. Observation of a Discrete Time Crystal

    CERN Document Server

    Zhang, J; Kyprianidis, A; Becker, P; Lee, A; Smith, J; Pagano, G; Potirniche, I -D; Potter, A C; Vishwanath, A; Yao, N Y; Monroe, C

    2016-01-01

    Spontaneous symmetry breaking is a fundamental concept in many areas of physics, ranging from cosmology and particle physics to condensed matter. A prime example is the breaking of spatial translation symmetry, which underlies the formation of crystals and the phase transition from liquid to solid. Analogous to crystals in space, the breaking of translation symmetry in time and the emergence of a "time crystal" was recently proposed, but later shown to be forbidden in thermal equilibrium. However, non-equilibrium Floquet systems subject to a periodic drive can exhibit persistent time-correlations at an emergent sub-harmonic frequency. This new phase of matter has been dubbed a "discrete time crystal" (DTC). Here, we present the first experimental observation of a discrete time crystal, in an interacting spin chain of trapped atomic ions. We apply a periodic Hamiltonian to the system under many-body localization (MBL) conditions, and observe a sub-harmonic temporal response that is robust to external perturbat...

  16. Discrete event systems diagnosis and diagnosability

    CERN Document Server

    Sayed-Mouchaweh, Moamar

    2014-01-01

    Discrete Event Systems: Diagnosis and Diagnosability addresses the problem of fault diagnosis of Discrete Event Systems (DES). This book provides the basic techniques and approaches necessary for the design of an efficient fault diagnosis system for a wide range of modern engineering applications. The different techniques and approaches are classified according to several criteria such as: modeling tools (Automata, Petri nets) that is used to construct the model; the information (qualitative based on events occurrences and/or states outputs, quantitative based on signal processing and data analysis) that is needed to analyze and achieve the diagnosis; the decision structure (centralized, decentralized) that is required to achieve the diagnosis. The goal of this classification is to select the efficient method to achieve the fault diagnosis according to the application constraints. This book focuses on the centralized and decentralized event based diagnosis approaches using formal language and automata as mode...

  17. Integral and discrete inequalities and their applications

    CERN Document Server

    Qin, Yuming

    2016-01-01

    This book focuses on one- and multi-dimensional linear integral and discrete Gronwall-Bellman type inequalities. It provides a useful collection and systematic presentation of known and new results, as well as many applications to differential (ODE and PDE), difference, and integral equations. With this work the author fills a gap in the literature on inequalities, offering an ideal source for researchers in these topics. The present volume is part 1 of the author’s two-volume work on inequalities. Integral and discrete inequalities are a very important tool in classical analysis and play a crucial role in establishing the well-posedness of the related equations, i.e., differential, difference and integral equations.

  18. Discrete Spectrum Reconstruction Using Integral Approximation Algorithm.

    Science.gov (United States)

    Sizikov, Valery; Sidorov, Denis

    2017-07-01

    An inverse problem in spectroscopy is considered. The objective is to restore the discrete spectrum from observed spectrum data, taking into account the spectrometer's line spread function. The problem is reduced to solution of a system of linear-nonlinear equations (SLNE) with respect to intensities and frequencies of the discrete spectral lines. The SLNE is linear with respect to lines' intensities and nonlinear with respect to the lines' frequencies. The integral approximation algorithm is proposed for the solution of this SLNE. The algorithm combines solution of linear integral equations with solution of a system of linear algebraic equations and avoids nonlinear equations. Numerical examples of the application of the technique, both to synthetic and experimental spectra, demonstrate the efficacy of the proposed approach in enabling an effective enhancement of the spectrometer's resolution.

  19. CORBA-Based Discrete Event Simulation System

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The CORBA technique is an integration of the object-oriented conception and distributed computing technique. It can make the application within distributed heterogeneous environments reusable, portable and interoperable.The architecture of CORBA-based discrete event simulation systems is presented and the interface of distributed simulation objects (DSO) is defined in this paper after the DSO is identified and the sysnchronization mechanism among DSO is discussed.``

  20. Discrete equations and the singular manifold method

    CERN Document Server

    Estévez, P G

    1999-01-01

    The Painleve expansion for the second Painleve equation (PII) and fourth Painleve equation (PIV) have two branches. The singular manifold method therefore requires two singular manifolds. The double singular manifold method is used to derive Miura transformations from PII and PIV to modified Painleve type equations for which auto-Backlund transformations are obtained. These auto-Backlund transformations can be used to obtain discrete equations.

  1. Hyponormal differential operators with discrete spectrum

    Directory of Open Access Journals (Sweden)

    Zameddin I. Ismailov

    2010-01-01

    Full Text Available In this work, we first describe all the maximal hyponormal extensions of a minimal operator generated by a linear differential-operator expression of the first-order in the Hilbert space of vector-functions in a finite interval. Next, we investigate the discreteness of the spectrum and the asymptotical behavior of the modules of the eigenvalues for these maximal hyponormal extensions.

  2. DOS: the discrete-ordinates system. [LMFBR

    Energy Technology Data Exchange (ETDEWEB)

    Rhoades, W. A.; Emmett, M. B.

    1982-09-01

    The Discrete Ordinates System determines the flux of neutrons or photons due either to fixed sources specified by the user or to sources generated by particle interaction with the problem materials. It also determines numerous secondary results which depend upon flux. Criticality searches can be performed. Numerous input, output, and file manipulation facilities are provided. The DOS driver program reads the problem specification from an input file and calls various program modules into execution as specified by the input file.

  3. Security Analysis of Discrete Logarithm Based Cryptosystems

    Institute of Scientific and Technical Information of China (English)

    WANG Yuzhu; LIAO Xiaofeng

    2006-01-01

    Discrete logarithm based cryptosystems have subtle problems that make the schemes vulnerable. This paper gives a comprehensive listing of security issues in the systems and analyzes three classes of attacks which are based on mathematical structure of the group which is used in the schemes, the disclosed information of the subgroup and implementation details respectively. The analysis will, in turn, allow us to motivate protocol design and implementation decisions.

  4. Compact phase space, cosmological constant, discrete time

    CERN Document Server

    Rovelli, Carlo

    2015-01-01

    We study the quantization of geometry in the presence of a cosmological constant, using a discretiza- tion with constant-curvature simplices. Phase space turns out to be compact and the Hilbert space finite dimensional for each link. Not only the intrinsic, but also the extrinsic geometry turns out to be discrete, pointing to discreetness of time, in addition to space. We work in 2+1 dimensions, but these results may be relevant also for the physical 3+1 case.

  5. Discrete Tolerance Allocation for Product Families

    OpenAIRE

    Lööf, Johan; Söderberg, Rikard

    2011-01-01

    Abstract This paper extends earlier research on the discrete tolerance allocation problem in order to optimize an entire product family simultaneously. This methodology enables top-down tolerancing approach where requirements on assembly level on products within a family are allocated to single part requirements. The proposed solution has been implemented as an interface with an optimization algorithm coupled with a variation simulation software. The paper also consists of an exten...

  6. Discrete Mathematics for Computer Science, Some Notes

    CERN Document Server

    Gallier, Jean

    2008-01-01

    These are notes on discrete mathematics for computer scientists. The presentation is somewhat unconventional. Indeed I begin with a discussion of the basic rules of mathematical reasoning and of the notion of proof formalized in a natural deduction system ``a la Prawitz''. The rest of the material is more or less traditional but I emphasize partial functions more than usual (after all, programs may not terminate for all input) and I provide a fairly complete account of the basic concepts of graph theory.

  7. On the ranges of discrete exponentials

    Directory of Open Access Journals (Sweden)

    Florin Caragiu

    2004-01-01

    Full Text Available Let a>1 be a fixed integer. We prove that there is no first-order formula ϕ(X in one free variable X, written in the language of rings, such that for any prime p with gcd(a,p=1 the set of all elements in the finite prime field Fp satisfying ϕ coincides with the range of the discrete exponential function t↦at(modp.

  8. Discrete Motor Coordinates for Vowel Production

    OpenAIRE

    María Florencia Assaneo; Trevisan, Marcos A.; Mindlin, Gabriel B.

    2013-01-01

    Current models of human vocal production that capture peripheral dynamics in speech require large dimensional measurements of the neural activity, which are mapped into equally complex motor gestures. In this work we present a motor description for vowels as points in a discrete low-dimensional space. We monitor the dynamics of 3 points at the oral cavity using Hall-effect transducers and magnets, describing the resulting signals during normal utterances in terms of active...

  9. Discrete Tolerance Allocation for Product Families

    OpenAIRE

    Lööf, Johan; Söderberg, Rikard

    2011-01-01

    Abstract This paper extends earlier research on the discrete tolerance allocation problem in order to optimize an entire product family simultaneously. This methodology enables top-down tolerancing approach where requirements on assembly level on products within a family are allocated to single part requirements. The proposed solution has been implemented as an interface with an optimization algorithm coupled with a variation simulation software. The paper also consists of an exten...

  10. Discrete and continuum modelling of soil cutting

    Science.gov (United States)

    Coetzee, C. J.

    2014-12-01

    Both continuum and discrete methods are used to investigate the soil cutting process. The Discrete Element Method ( dem) is used for the discrete modelling and the Material-Point Method ( mpm) is used for continuum modelling. M pmis a so-called particle method or meshless finite element method. Standard finite element methods have difficulty in modelling the entire cutting process due to large displacements and deformation of the mesh. The use of meshless methods overcomes this problem. M pm can model large deformations, frictional contact at the soil-tool interface, and dynamic effects (inertia forces). In granular materials the discreteness of the system is often important and rotational degrees of freedom are active, which might require enhanced theoretical approaches like polar continua. In polar continuum theories, the material points are considered to possess orientations. A material point has three degrees-of-freedom for rigid rotations, in addition to the three classic translational degrees-of-freedom. The Cosserat continuum is the most transparent and straightforward extension of the nonpolar (classic) continuum. Two-dimensional dem and mpm (polar and nonpolar) simulations of the cutting problem are compared to experiments. The drag force and flow patterns are compared using cohesionless corn grains as material. The corn macro (continuum) and micro ( dem) properties were obtained from shear and oedometer tests. Results show that the dilatancy angle plays a significant role in the flow of material but has less of an influence on the draft force. Nonpolar mpm is the most accurate in predicting blade forces, blade-soil interface stresses and the position and orientation of shear bands. Polar mpm fails in predicting the orientation of the shear band, but is less sensitive to mesh size and mesh orientation compared to nonpolar mpm. dem simulations show less material dilation than observed during experiments.

  11. Bimaximal Neutrino Mixing with Discrete Flavour Symmetries

    CERN Document Server

    Merlo, Luca

    2011-01-01

    In view of the fact that the data on neutrino mixing are still compatible with a situation where Bimaximal mixing is valid in first approximation and it is then corrected by terms of order of the Cabibbo angle, we present examples where these properties are naturally realized. The models are supersymmetric in 4-dimensions and based on the discrete non-Abelian flavour symmetry S4.

  12. Scale-space for discrete signals

    OpenAIRE

    Lindeberg, Tony

    1990-01-01

    This article addresses the formulation of a scale-space theory for discrete signals. In one dimension it is possible to characterize the smoothing transformations completely and an exhaustive treatment is given, answering the following two main questions: Which linear transformations remove structure in the sense that the number of local extrema (or zero-crossings) in the output signal does not exceed the number of local extrema (or zero-crossings) in the original signal? How should one creat...

  13. Flavor Unification and Discrete Nonabelian Symmetries

    CERN Document Server

    Kaplan, D B; Kaplan, David B.; Schmaltz, Martin

    1994-01-01

    Grand unified theories with fermions transforming as irreducible representations of a discrete nonabelian flavor symmetry can lead to realistic fermion masses, without requiring very small fundamental parameters. We construct a specific example of a supersymmetric GUT based on the flavor symmetry $\\Delta(75)$ --- a subgroup of $SU(3)$ --- which can explain the observed quark and lepton masses and mixing angles. The model predicts $\\tan\\beta \\simeq 2-5$ and gives a $\\tau$ neutrino mass $m_\

  14. Online Learning in Discrete Hidden Markov Models

    OpenAIRE

    Alamino, Roberto C.; Caticha, Nestor

    2007-01-01

    We present and analyse three online algorithms for learning in discrete Hidden Markov Models (HMMs) and compare them with the Baldi-Chauvin Algorithm. Using the Kullback-Leibler divergence as a measure of generalisation error we draw learning curves in simplified situations. The performance for learning drifting concepts of one of the presented algorithms is analysed and compared with the Baldi-Chauvin algorithm in the same situations. A brief discussion about learning and symmetry breaking b...

  15. Controlling hopf bifurcations: Discrete-time systems

    Directory of Open Access Journals (Sweden)

    Guanrong Chen

    2000-01-01

    Full Text Available Bifurcation control has attracted increasing attention in recent years. A simple and unified state-feedback methodology is developed in this paper for Hopf bifurcation control for discrete-time systems. The control task can be either shifting an existing Hopf bifurcation or creating a new Hopf bifurcation. Some computer simulations are included to illustrate the methodology and to verify the theoretical results.

  16. Dimension Reduction and Discretization in Stochastic Problems by Regression Method

    DEFF Research Database (Denmark)

    Ditlevsen, Ove Dalager

    1996-01-01

    The chapter mainly deals with dimension reduction and field discretizations based directly on the concept of linear regression. Several examples of interesting applications in stochastic mechanics are also given.Keywords: Random fields discretization, Linear regression, Stochastic interpolation, ......, Slepian models, Stochastic finite elements.......The chapter mainly deals with dimension reduction and field discretizations based directly on the concept of linear regression. Several examples of interesting applications in stochastic mechanics are also given.Keywords: Random fields discretization, Linear regression, Stochastic interpolation...

  17. On adaptive refinements in discrete probabilistic fracture models

    Directory of Open Access Journals (Sweden)

    J. Eliáš

    2017-01-01

    Full Text Available The possibility to adaptively change discretization density is a well acknowledged and used feature of many continuum models. It is employed to save computational time and increase solution accuracy. Recently, adaptivity has been introduced also for discrete particle models. This contribution applies adaptive technique in probabilistic discrete modelling where material properties are varying in space according to a random field. The random field discretization is adaptively refined hand in hand with the model geometry.

  18. Hamiltonian Forms for a Hierarchy of Discrete Integrable Coupling Systems

    Institute of Scientific and Technical Information of China (English)

    XU Xi-Xiang; YANG Hong-Xiang; LU Rong-Wu

    2008-01-01

    A semi-direct sum of two Lie algebras of four-by-four matrices is presented, and a discrete four-by-fore matrix spectral problem is introduced. A hierarchy of discrete integrable coupling systems is derived. The obtained integrable coupling systems are all written in their Hamiltonian forms by the discrete variational identity. Finally, we prove that the lattice equations in the obtained integrable coupling systems are all Liouville integrable discrete Hamiltonian systems.

  19. ATTRACTORS FOR DISCRETIZATION OF GINZBURG-LANDAU-BBM EQUATIONS

    Institute of Scientific and Technical Information of China (English)

    Mu-rong Jiang; Bo-ling Guo

    2001-01-01

    In this paper, Ginzburg-Landau equation coupled with BBM equationwith periodic initial boundary value conditions are discreted by the finite difference method in spatial direction. Existence of the attractors for the spatially discreted Ginzburg-Landau-BBM equations is proved. For each mesh size, there exist attractors for the discretized system. Moreover, finite Hausdorff and fractal dimensions of the discrete attractors are obtained and the bounds are independent of the mesh sizes.

  20. p-form electromagnetism on discrete spacetimes

    Energy Technology Data Exchange (ETDEWEB)

    Wise, Derek K [Department of Mathematics, University of California, Riverside, CA 92521 (United States)

    2006-09-07

    We investigate p-form electromagnetism-with the Maxwell and Kalb-Ramond fields as lowest-order cases-on discrete spacetimes, including not only the regular lattices commonly used in lattice gauge theory, but also more general examples. After constructing a maximally general model of discrete spacetime suitable for our purpose-a chain complex equipped with an inner product on (p + 1)-cochains-we study both the classical and quantum versions of the theory, with either R or U(1) as gauge group. We find results-such as a 'p-form Bohm-Aharonov effect'-that depend in interesting ways on the cohomology of spacetime. We quantize the theory via the Euclidean path integral formalism, where the natural kernels in the U(1) theory are not Gaussians but theta functions. As a special case of the general theory, we show that p-form electromagnetism in p + 1 dimensions has an exact solution which reduces when p = 1 to the Abelian case of 2D Yang-Mills theory as studied by Migdal and Witten. Our main result describes p-form electromagnetism as a 'chain field theory'-a theory analogous to a topological quantum field theory, but with chain complexes replacing manifolds. This makes precise a notion of time evolution in the context of discrete spacetimes of arbitrary topology.