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Sample records for adaptive coarse-grained monte

  1. Adaptive coarse-grained Monte Carlo simulation of reaction and diffusion dynamics in heterogeneous plasma membranes

    Stamatakis Michail

    2010-04-01

    Full Text Available Abstract Background An adaptive coarse-grained (kinetic Monte Carlo (ACGMC simulation framework is applied to reaction and diffusion dynamics in inhomogeneous domains. The presented model is relevant to the diffusion and dimerization dynamics of epidermal growth factor receptor (EGFR in the presence of plasma membrane heterogeneity and specifically receptor clustering. We perform simulations representing EGFR cluster dissipation in heterogeneous plasma membranes consisting of higher density clusters of receptors surrounded by low population areas using the ACGMC method. We further investigate the effect of key parameters on the cluster lifetime. Results Coarse-graining of dimerization, rather than of diffusion, may lead to computational error. It is shown that the ACGMC method is an effective technique to minimize error in diffusion-reaction processes and is superior to the microscopic kinetic Monte Carlo simulation in terms of computational cost while retaining accuracy. The low computational cost enables sensitivity analysis calculations. Sensitivity analysis indicates that it may be possible to retain clusters of receptors over the time scale of minutes under suitable conditions and the cluster lifetime may depend on both receptor density and cluster size. Conclusions The ACGMC method is an ideal platform to resolve large length and time scales in heterogeneous biological systems well beyond the plasma membrane and the EGFR system studied here. Our results demonstrate that cluster size must be considered in conjunction with receptor density, as they synergistically affect EGFR cluster lifetime. Further, the cluster lifetime being of the order of several seconds suggests that any mechanisms responsible for EGFR aggregation must operate on shorter timescales (at most a fraction of a second, to overcome dissipation and produce stable clusters observed experimentally.

  2. Systematic hierarchical coarse-graining with the inverse Monte Carlo method

    Lyubartsev, Alexander P.; Naômé, Aymeric; Vercauteren, Daniel P.; Laaksonen, Aatto

    2015-12-01

    We outline our coarse-graining strategy for linking micro- and mesoscales of soft matter and biological systems. The method is based on effective pairwise interaction potentials obtained in detailed ab initio or classical atomistic Molecular Dynamics (MD) simulations, which can be used in simulations at less accurate level after scaling up the size. The effective potentials are obtained by applying the inverse Monte Carlo (IMC) method [A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 52(4), 3730-3737 (1995)] on a chosen subset of degrees of freedom described in terms of radial distribution functions. An in-house software package MagiC is developed to obtain the effective potentials for arbitrary molecular systems. In this work we compute effective potentials to model DNA-protein interactions (bacterial LiaR regulator bound to a 26 base pairs DNA fragment) at physiological salt concentration at a coarse-grained (CG) level. Normally the IMC CG pair-potentials are used directly as look-up tables but here we have fitted them to five Gaussians and a repulsive wall. Results show stable association between DNA and the model protein as well as similar position fluctuation profile.

  3. Systematic hierarchical coarse-graining with the inverse Monte Carlo method

    We outline our coarse-graining strategy for linking micro- and mesoscales of soft matter and biological systems. The method is based on effective pairwise interaction potentials obtained in detailed ab initio or classical atomistic Molecular Dynamics (MD) simulations, which can be used in simulations at less accurate level after scaling up the size. The effective potentials are obtained by applying the inverse Monte Carlo (IMC) method [A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 52(4), 3730–3737 (1995)] on a chosen subset of degrees of freedom described in terms of radial distribution functions. An in-house software package MagiC is developed to obtain the effective potentials for arbitrary molecular systems. In this work we compute effective potentials to model DNA-protein interactions (bacterial LiaR regulator bound to a 26 base pairs DNA fragment) at physiological salt concentration at a coarse-grained (CG) level. Normally the IMC CG pair-potentials are used directly as look-up tables but here we have fitted them to five Gaussians and a repulsive wall. Results show stable association between DNA and the model protein as well as similar position fluctuation profile

  4. Systematic hierarchical coarse-graining with the inverse Monte Carlo method

    Lyubartsev, Alexander P., E-mail: alexander.lyubartsev@mmk.su.se [Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S 106 91 Stockholm (Sweden); Naômé, Aymeric, E-mail: aymeric.naome@unamur.be [Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S 106 91 Stockholm (Sweden); UCPTS Division, University of Namur, 61 Rue de Bruxelles, B 5000 Namur (Belgium); Vercauteren, Daniel P., E-mail: daniel.vercauteren@unamur.be [UCPTS Division, University of Namur, 61 Rue de Bruxelles, B 5000 Namur (Belgium); Laaksonen, Aatto, E-mail: aatto@mmk.su.se [Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S 106 91 Stockholm (Sweden); Science for Life Laboratory, 17121 Solna (Sweden)

    2015-12-28

    We outline our coarse-graining strategy for linking micro- and mesoscales of soft matter and biological systems. The method is based on effective pairwise interaction potentials obtained in detailed ab initio or classical atomistic Molecular Dynamics (MD) simulations, which can be used in simulations at less accurate level after scaling up the size. The effective potentials are obtained by applying the inverse Monte Carlo (IMC) method [A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 52(4), 3730–3737 (1995)] on a chosen subset of degrees of freedom described in terms of radial distribution functions. An in-house software package MagiC is developed to obtain the effective potentials for arbitrary molecular systems. In this work we compute effective potentials to model DNA-protein interactions (bacterial LiaR regulator bound to a 26 base pairs DNA fragment) at physiological salt concentration at a coarse-grained (CG) level. Normally the IMC CG pair-potentials are used directly as look-up tables but here we have fitted them to five Gaussians and a repulsive wall. Results show stable association between DNA and the model protein as well as similar position fluctuation profile.

  5. Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

    Zavadlav, Julija; Praprotnik, Matej, E-mail: praprot@cmm.ki.si [Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana (Slovenia); Melo, Manuel N.; Marrink, Siewert J., E-mail: s.j.marrink@rug.nl [Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, 9747 AG Groningen (Netherlands)

    2015-06-28

    Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties.

  6. A Coarse-Grained DNA Model Parameterized from Atomistic Simulations by Inverse Monte Carlo

    Nikolay Korolev

    2014-05-01

    Full Text Available Computer modeling of very large biomolecular systems, such as long DNA polyelectrolytes or protein-DNA complex-like chromatin cannot reach all-atom resolution in a foreseeable future and this necessitates the development of coarse-grained (CG approximations. DNA is both highly charged and mechanically rigid semi-flexible polymer and adequate DNA modeling requires a correct description of both its structural stiffness and salt-dependent electrostatic forces. Here, we present a novel CG model of DNA that approximates the DNA polymer as a chain of 5-bead units. Each unit represents two DNA base pairs with one central bead for bases and pentose moieties and four others for phosphate groups. Charges, intra- and inter-molecular force field potentials for the CG DNA model were calculated using the inverse Monte Carlo method from all atom molecular dynamic (MD simulations of 22 bp DNA oligonucleotides. The CG model was tested by performing dielectric continuum Langevin MD simulations of a 200 bp double helix DNA in solutions of monovalent salt with explicit ions. Excellent agreement with experimental data was obtained for the dependence of the DNA persistent length on salt concentration in the range 0.1–100 mM. The new CG DNA model is suitable for modeling various biomolecular systems with adequate description of electrostatic and mechanical properties.

  7. Symmetry-adapted digital modeling III. Coarse-grained icosahedral viruses.

    Janner, A

    2016-05-01

    Considered is the coarse-grained modeling of icosahedral viruses in terms of a three-dimensional lattice (the digital modeling lattice) selected among the projected points in space of a six-dimensional icosahedral lattice. Backbone atomic positions (Cα's for the residues of the capsid and phosphorus atoms P for the genome nucleotides) are then indexed by their nearest lattice point. This leads to a fine-grained lattice point characterization of the full viral chains in the backbone approximation (denoted as digital modeling). Coarse-grained models then follow by a proper selection of the indexed backbone positions, where for each chain one can choose the desired coarseness. This approach is applied to three viruses, the Satellite tobacco mosaic virus, the bacteriophage MS2 and the Pariacoto virus, on the basis of structural data from the Brookhaven Protein Data Bank. In each case the various stages of the procedure are illustrated for a given coarse-grained model and the corresponding indexed positions are listed. Alternative coarse-grained models have been derived and compared. Comments on related results and approaches, found among the very large set of publications in this field, conclude this article. PMID:27126109

  8. A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

    A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications

  9. Structure and dynamics of Ebola virus matrix protein VP40 by a coarse-grained Monte Carlo simulation

    Pandey, Ras; Farmer, Barry

    Ebola virus matrix protein VP40 (consisting of 326 residues) plays a critical role in viral assembly and its functions such as regulation of viral transcription, packaging, and budding of mature virions into the plasma membrane of infected cells. How does the protein VP40 go through structural evolution during the viral life cycle remains an open question? Using a coarse-grained Monte Carlo simulation we investigate the structural evolution of VP40 as a function of temperature with the input of a knowledge-based residue-residue interaction. A number local and global physical quantities (e.g. mobility profile, contact map, radius of gyration, structure factor) are analyzed with our large-scale simulations. Our preliminary data show that the structure of the protein evolves through different state with well-defined morphologies which can be identified and quantified via a detailed analysis of structure factor.

  10. Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation.

    Zeidman, Benjamin D; Lu, Ning; Wu, David T

    2016-05-01

    The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres and a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images. PMID:27155649

  11. Hysteresis of liquid adsorption in porous media by coarse-grained Monte Carlo with direct experimental validation

    Zeidman, Benjamin D.; Lu, Ning; Wu, David T.

    2016-05-01

    The effects of path-dependent wetting and drying manifest themselves in many types of physical systems, including nanomaterials, biological systems, and porous media such as soil. It is desirable to better understand how these hysteretic macroscopic properties result from a complex interplay between gasses, liquids, and solids at the pore scale. Coarse-Grained Monte Carlo (CGMC) is an appealing approach to model these phenomena in complex pore spaces, including ones determined experimentally. We present two-dimensional CGMC simulations of wetting and drying in two systems with pore spaces determined by sections from micro X-ray computed tomography: a system of randomly distributed spheres and a system of Ottawa sand. Results for the phase distribution, water uptake, and matric suction when corrected for extending to three dimensions show excellent agreement with experimental measurements on the same systems. This supports the hypothesis that CGMC can generate metastable configurations representative of experimental hysteresis and can also be used to predict hysteretic constitutive properties of particular experimental systems, given pore space images.

  12. Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

    Zavadlav, Julija; Melo, Manuel N.; Marrink, Siewert J.; Praprotnik, Matej

    2015-01-01

    Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that

  13. Simulating the Radio-Frequency Dielectric Response of Relaxor Ferroelectrics: Combination of Coarse-Grained Hamiltonians and Kinetic Monte Carlo Simulations

    Geneste, Grégory; Bellaiche, L.; Kiat, Jean-Michel

    2016-06-01

    The radio-frequency dielectric response of the lead-free Ba (Zr0.5Ti0.5)O3 relaxor ferroelectric is simulated using a coarse-grained Hamiltonian. This concept, taken from real-space renormalization group theories, allows us to depict the collective behavior of correlated local modes gathered in blocks. Free-energy barriers for their thermally activated collective hopping are deduced from this ab initio-based approach, and used as input data for kinetic Monte Carlo simulations. The resulting numerical scheme allows us to simulate the dielectric response for external field frequencies ranging from kHz up to a few tens of MHz for the first time and to demonstrate, e.g., that local (electric or elastic) random fields lead to the dielectric relaxation in the radio-frequency range that has been observed in relaxors.

  14. Coarse-grained computation for particle coagulation and sintering processes by linking Quadrature Method of Moments with Monte-Carlo

    The study of particle coagulation and sintering processes is important in a variety of research studies ranging from cell fusion and dust motion to aerosol formation applications. These processes are traditionally simulated using either Monte-Carlo methods or integro-differential equations for particle number density functions. In this paper, we present a computational technique for cases where we believe that accurate closed evolution equations for a finite number of moments of the density function exist in principle, but are not explicitly available. The so-called equation-free computational framework is then employed to numerically obtain the solution of these unavailable closed moment equations by exploiting (through intelligent design of computational experiments) the corresponding fine-scale (here, Monte-Carlo) simulation. We illustrate the use of this method by accelerating the computation of evolving moments of uni- and bivariate particle coagulation and sintering through short simulation bursts of a constant-number Monte-Carlo scheme.

  15. Monte Carlo tests of small-world architecture for coarse-grained networks of the United States railroad and highway transportation systems

    Aldrich, Preston R.; El-Zabet, Jermeen; Hassan, Seerat; Briguglio, Joseph; Aliaj, Enela; Radcliffe, Maria; Mirza, Taha; Comar, Timothy; Nadolski, Jeremy; Huebner, Cynthia D.

    2015-11-01

    Several studies have shown that human transportation networks exhibit small-world structure, meaning they have high local clustering and are easily traversed. However, some have concluded this without statistical evaluations, and others have compared observed structure to globally random rather than planar models. Here, we use Monte Carlo randomizations to test US transportation infrastructure data for small-worldness. Coarse-grained network models were generated from GIS data wherein nodes represent the 3105 contiguous US counties and weighted edges represent the number of highway or railroad links between counties; thus, we focus on linkage topologies and not geodesic distances. We compared railroad and highway transportation networks with a simple planar network based on county edge-sharing, and with networks that were globally randomized and those that were randomized while preserving their planarity. We conclude that terrestrial transportation networks have small-world architecture, as it is classically defined relative to global randomizations. However, this topological structure is sufficiently explained by the planarity of the graphs, and in fact the topological patterns established by the transportation links actually serve to reduce the amount of small-world structure.

  16. Detection of coarse-grained unstable states of microscopic/stochastic systems: a timestepper-based iterative protocol

    Tsoumanis, A C

    2010-01-01

    We address an iterative procedure that can be used to detect coarse-grained hyperbolic unstable equilibria (saddle points) of microscopic simulators when no equations at the macroscopic level are available. The scheme is based on the concept of coarse timestepping [Kevrekidis et al., 2003] incorporating an adaptive mechanism based on the chord method allowing the location of coarse-grained saddle points directly. Ultimately, it can be used in a consecutive manner to trace the coarse-grained open-loop saddle-node bifurcation diagrams. We illustrate the procedure through two indicatively examples including (i) a kinetic Monte Carlo simulation (kMC) of simple surface catalytic reactions and (ii) a simple agent-based model, a financial caricature which is used to simulate the dynamics of buying and selling of a large population of interacting individuals in the presence of mimesis. Both models exhibit coarse-grained regular turning points which give rise to branches of saddle points.

  17. Self-assembly dynamics for the transition of a globular aggregate to a fibril network of lysozyme proteins via a coarse-grained Monte Carlo simulation

    R. B. Pandey

    2015-09-01

    Full Text Available The self-organizing dynamics of lysozymes (an amyloid protein with 148 residues with different numbers of protein chains, Nc = 1,5,10, and 15 (concentration 0.004 – 0.063 is studied by a coarse-grained Monte Carlo simulation with knowledge-based residue-residue interactions. The dynamics of an isolated lysozyme (Nc = 1 is ultra-slow (quasi-static at low temperatures and becomes diffusive asymptotically on raising the temperature. In contrast, the presence of interacting proteins leads to concentration induced protein diffusion at low temperatures and concentration-tempering sub-diffusion at high temperatures. Variation of the radius of gyration of the protein with temperature shows a systematic transition from a globular structure (at low T to a random coil (high T conformation when the proteins are isolated. The crossover from globular to random coil becomes sharper upon increasing the protein concentration (i.e. with Nc = 5,10, with larger Rg at higher temperatures and concentration; Rg becomes smaller on adding more protein chains (e.g. Nc = 15 a non-monotonic response to protein concentration. Analysis of the structure factor (S(q provides an estimate of the effective dimension (D ≥ 3, globular conformation at low temperature, and D ∼ 1.7, random coil, at high temperatures of the isolated protein. With many interacting proteins, the morphology of the self-assembly varies with scale, i.e. at the low temperature (T = 0.015, D ∼ 2.9 on the scale comparable to the radius of gyration of the protein, and D ∼ 2.3 at the large scale over the entire sample. The global network of fibrils appears at high temperature (T = 0.021 with D ∼ 1.7 (i.e. a random coil morphology at large scale involving tenuous distribution of micro-globules (at small scales.

  18. Coarse-graining complex dynamics

    Sibani, Paolo

    2013-01-01

    Continuous Time Random Walks (CTRW) are widely used to coarse-grain the evolution of systems jumping from a metastable sub-set of their configuration space, or trap, to another via rare intermittent events. The multi-scaled behavior typical of complex dynamics is provided by a fat-tailed distribu......Continuous Time Random Walks (CTRW) are widely used to coarse-grain the evolution of systems jumping from a metastable sub-set of their configuration space, or trap, to another via rare intermittent events. The multi-scaled behavior typical of complex dynamics is provided by a fat...

  19. Probability of adsorption of peptide (CR3-1, S2) chains on clay minerals by coarse-grained Monte Carlo simulation

    Pandey, Ras B.; Heinz, Hendrik; Farmer, Barry L.; Jones, Sharon; Drummy, Lawrence F.; Naik, Rajesh R.

    2009-03-01

    A coarse-grained description is used to study the structure and dynamics of peptide chains (CR3-1, S2) in presence of a clay surface on a cubic lattice. A peptide chain is represented by the specific sequence of amino acids. Specificity of residues is captured via an interaction matrix based on the insight gained from the atomistic simulation, i.e., each residue interacts with surrounding residues, solvent, and the clay surface with a unique interaction potential. We use a standard LJ potential with its coefficient controlled by the interaction matrix. Simulations are performed with a number of peptide chains. Along with the global energy and dynamics of peptides, we keep track of mobility, energy (total and adsorption), and correlation with the local structure from the density profiles of each residue. Based on the analysis of local and global quantities, we are able to assess the probability of adsorption of peptides to clay surface in agreement with experiment. The probability of adsorption of S2 is found to be much higher than that of CR3-1 in which S2 is anchored by Lysine. The procedure is complementary to biopanning experiments since it allows screening a large number of peptides (more than 10E+5) on the surface to estimate their binding potential.

  20. Coarse graining flow of spin foam intertwiners

    Dittrich, Bianca; Seth, Cameron J; Steinhaus, Sebastian

    2016-01-01

    Simplicity constraints play a crucial role in the construction of spin foam models, yet their effective behaviour on larger scales is scarcely explored. In this article we introduce intertwiner and spin net models for the quantum group $\\text{SU}(2)_k \\times \\text{SU}(2)_k$, which implement the simplicity constraints analogous to 4D Euclidean spin foam models, namely the Barrett-Crane (BC) and the Engle-Pereira-Rovelli-Livine/Freidel-Krasnov (EPRL/FK) model. These models are numerically coarse grained via tensor network renormalization, allowing us to trace the flow of simplicity constraints to larger scales. In order to perform these simulations we have substantially adapted tensor network algorithms, which we discuss in detail. The BC and the EPRL/FK model behave very differently under coarse graining: While the unique BC intertwiner model is a fixed point and therefore constitutes a 2D topological phase, BC spin net models flow away from the initial simplicity constraints and converge to several different ...

  1. Entropy production in coarse grained Vlasov equations

    The Vlasov equation is analyzed for coarse grained distributions. This coarse graining resembles a finite width of test-particles as used in numerical implementations. It is shown that this coarse grained distribution obeys a kinetic equation similar to the Vlasov equation, but with additional terms. These terms give rise to entropy production indicating dissipative features. The reason is a nonlinear mode coupling due to the finite width of the test-particles. The interchange of coarse graining and dynamical evolution is discussed with the help of an exactly solvable model and practical consequences are worked out. By calculating analytically the stationary solution we can show that a sum of modified Boltzmann-like distributions is approached dependent on the initial distribution. This behavior is independent of degeneracy and only controlled by the width of test-particles. The condition for approaching a stationary solution is derived in that the coarse graining energy given by momentum coarse graining should be smaller than a quarter of the kinetic energy. Observable consequences of this coarse graining are: (i) In the thermodynamics the coarse graining leads to spatial correlations in observables. (ii) Too large radii of nucleus in self-consistent treatments are observed and an explicit correction term appears in the Thomas Fermi equation. (iii) The momentum coarse graining translates into a structure term in the response function and resembles to a certain extent vertex correction correlations or internal structure effects. (iv) The coarse graining which is numerically unavoidable leads to a modified centroid energy and higher damping width of collective modes. The numerical codes should be revised in that a refolding is proposed. (author)

  2. Fluctuation preserving coarse graining for biochemical systems

    Altaner, Bernhard

    2011-01-01

    Finite stochastic Markov models play a major role for modelling biochemical pathways. Such models are a coarse-grained description of the underlying microscopic dynamics and can be considered mesoscopic. The level of coarse-graining is to a certain extend arbitrary since it depends on the resolution of accomodating measurements. Here, we present a way to simplify such stochastic descriptions, which preserves both the meso-micro and the meso-macro connection. The former is achieved by demanding locality, the latter by considering cycles on the network of states. Using single- and multicycle examples we demonstrate how our new method preserves fluctuations of observables much better than na\\"ive approaches.

  3. Coarse-grained Modeling of DNA Curvature

    Freeman, Gordon S; Lequieu, Joshua P; Whitmer, Jonathan K; de Pablo, Juan J

    2014-01-01

    Modeling of DNA-protein interactions is a complex process involving many important time and length scales. This can be facilitated through the use of coarse-grained models which reduce the number of degrees of freedom and allow efficient exploration of binding configurations. It is known that the local structure of DNA can significantly affect its protein-binding properties (i.e. intrinsic curvature in DNA-histone complexes). In a step towards comprehensive DNA-protein modeling, we expand the 3SPN.2 coarse-grained model to include intrinsic shape, and validate the refined model against experimental data including melting temperature, local flexibility, persistence length, and minor groove width profile.

  4. Measuring Crack Length in Coarse Grain Ceramics

    Salem, Jonathan A.; Ghosn, Louis J.

    2010-01-01

    Due to a coarse grain structure, crack lengths in precracked spinel specimens could not be measured optically, so the crack lengths and fracture toughness were estimated by strain gage measurements. An expression was developed via finite element analysis to correlate the measured strain with crack length in four-point flexure. The fracture toughness estimated by the strain gaged samples and another standardized method were in agreement.

  5. Coarse-graining polymers as soft colloids

    Louis, A. A.; Bolhuis, P. G.; Finken, R.; Krakoviack, V.; Meijer, E. J.; Hansen, J. P.

    2001-01-01

    We show how to coarse grain polymers in a good solvent as single particles, interacting with density-independent or density-dependent interactions. These interactions can be between the centres of mass, the mid-points or end-points of the polymers. We also show how to extend these methods to polymers in poor solvents and mixtures of polymers. Treating polymers as soft colloids can greatly speed up the simulation of complex many-polymer systems, including polymer-colloid mixtures.

  6. Coarse grained description of the protein folding

    Cieplak, Marek; Hoang, Trinh Xuan

    1998-01-01

    We consider two- and three-dimensional lattice models of proteins which were characterized previously. We coarse grain their folding dynamics by reducing it to transitions between effective states. We consider two methods of selection of the effective states. The first method is based on the steepest descent mapping of states to underlying local energy minima and the other involves an additional projection to maximally compact conformations. Both methods generate connectivity patterns that al...

  7. Coarse-grained modelling of supercoiled RNA

    Matek, Christian; Šulc, Petr; Randisi, Ferdinando; Doye, Jonathan P. K.; Louis, Ard A.

    2015-12-01

    We study the behaviour of double-stranded RNA under twist and tension using oxRNA, a recently developed coarse-grained model of RNA. Introducing explicit salt-dependence into the model allows us to directly compare our results to data from recent single-molecule experiments. The model reproduces extension curves as a function of twist and stretching force, including the buckling transition and the behaviour of plectoneme structures. For negative supercoiling, we predict denaturation bubble formation in plectoneme end-loops, suggesting preferential plectoneme localisation in weak base sequences. OxRNA exhibits a positive twist-stretch coupling constant, in agreement with recent experimental observations.

  8. Coarse-Grain Modeling of Energetic Materials

    Brennan, John

    2015-06-01

    Mechanical and thermal loading of energetic materials can incite responses over a wide range of spatial and temporal scales due to inherent nano- and microscale features. Many energy transfer processes within these materials are atomistically governed, yet the material response is manifested at the micro- and mesoscale. The existing state-of-the-art computational methods include continuum level approaches that rely on idealized field-based formulations that are empirically based. Our goal is to bridge the spatial and temporal modeling regimes while ensuring multiscale consistency. However, significant technical challenges exist, including that the multiscale methods linking the atomistic and microscales for molecular crystals are immature or nonexistent. To begin addressing these challenges, we have implemented a bottom-up approach for deriving microscale coarse-grain models directly from quantum mechanics-derived atomistic models. In this talk, a suite of computational tools is described for particle-based microscale simulations of the nonequilibrium response of energetic solids. Our approach builds upon recent advances both in generating coarse-grain models under high strains and in developing a variant of dissipative particle dynamics that includes chemical reactions.

  9. Coarse Grained Molecular Dynamics Simulations of Transmembrane Protein-Lipid Systems

    Peter Spijker

    2010-06-01

    Full Text Available Many biological cellular processes occur at the micro- or millisecond time scale. With traditional all-atom molecular modeling techniques it is difficult to investigate the dynamics of long time scales or large systems, such as protein aggregation or activation. Coarse graining (CG can be used to reduce the number of degrees of freedom in such a system, and reduce the computational complexity. In this paper the first version of a coarse grained model for transmembrane proteins is presented. This model differs from other coarse grained protein models due to the introduction of a novel angle potential as well as a hydrogen bonding potential. These new potentials are used to stabilize the backbone. The model has been validated by investigating the adaptation of the hydrophobic mismatch induced by the insertion of WALP-peptides into a lipid membrane, showing that the first step in the adaptation is an increase in the membrane thickness, followed by a tilting of the peptide.

  10. The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

    Noid, W. G.; Liu, Pu; Wang, Yanting; Chu, Jhih-Wei; Ayton, Gary S.; Izvekov, Sergei; Andersen, Hans C.; Voth, Gregory A.

    2008-01-01

    The multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005);J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same system. The companion paper proved that, if no restrictions regarding the form of the CG interaction potential are introduced and if the equilibrium distribution of the atomistic model has been adequately sam...

  11. Model Reduction and Coarse-Graining Approaches for Multiscale Phenomena

    Gorban, Alexander N; Theodoropoulos, Constantinos; Kazantzis, Nikolaos K; Öttinger, Hans Christian

    2006-01-01

    Model reduction and coarse-graining are important in many areas of science and engineering. How does a system with many degrees of freedom become one with fewer? How can a reversible micro-description be adapted to the dissipative macroscopic model? These crucial questions, as well as many other related problems, are discussed in this book. Specific areas of study include dynamical systems, non-equilibrium statistical mechanics, kinetic theory, hydrodynamics and mechanics of continuous media, (bio)chemical kinetics, nonlinear dynamics, nonlinear control, nonlinear estimation, and particulate systems from various branches of engineering. The generic nature and the power of the pertinent conceptual, analytical and computational frameworks helps eliminate some of the traditional language barriers, which often unnecessarily impede scientific progress and the interaction of researchers between disciplines such as physics, chemistry, biology, applied mathematics and engineering. All contributions are authored by ex...

  12. Buchert coarse-graining and the classical energy conditions

    Visser, Matt

    2015-01-01

    So-called "Buchert averaging" is actually a coarse-graining procedure, where fine detail is "smeared out" due to limited spatio-temporal resolution. For technical reasons, (to be explained herein), "averaging" is not really an appropriate term, and I shall consistently describe the process as a "coarse-graining". Because Einstein gravity is nonlinear the coarse-grained Einstein tensor is typically not equal to the Einstein tensor of the coarse-grained spacetime geometry. The discrepancy can be viewed as an "effective" stress-energy, and this "effective" stress-energy often violates the classical energy conditions. To keep otherwise messy technical issues firmly under control, I shall work with conformal-FLRW (CFLRW) cosmologies. These CFLRW-based models are particularly tractable, and are also particularly attractive observationally: the CMB is not distorted. In this CFLRW context one can prove some rigorous theorems regarding the interplay between Buchert coarse-graining, tracelessness of the effective stres...

  13. Coarse-grained Simulations of Viral Assembly

    Elrad, Oren M.

    2011-12-01

    The formation of viral capsids is a marvel of natural engineering and design. A large number (from 60 to thousands) of protein subunits assemble into complete, reproducible structures under a variety of conditions while avoiding kinetic and thermodynamic traps. Small single-stranded RNA viruses not only assemble their coat proteins in this fashion but also package their genome during the self-assembly process. Recent experiments have shown that the coat proteins are competent to assemble not merely around their own genomes but heterologous RNA, synthetic polyanions and even functionalized gold nanoparticles. Remarkably these viruses can even assemble around cargo not commensurate with their native state by adopting different morphologies. Understanding the properties that confer such exquisite precision and flexibility to the assembly process could aid biomedical research in the search for novel antiviral remedies, drug-delivery vehicles and contrast agents used in bioimaging. At the same time, viral assembly provides an excellent model system for the development of a statistical mechanical understanding of biological self-assembly, in the hopes of that we will identify some universal principles that underly such processes. This work consists of computational studies using coarse-grained representations of viral coat proteins and their cargoes. We find the relative strength of protein-cargo and protein-protein interactions has a profound effect on the assembly pathway, in some cases leading to assembly mechanisms that are markedly different from those found in previous work on the assembly of empty capsids. In the case of polymeric cargo, we find the first evidence for a previously theorized mechanism in which the polymer actively participates in recruiting free subunits to the assembly process through cooperative polymer-protein motions. We find that successful assembly is non-monotonic in protein-cargo affinity, such affinity can be detrimental to assembly if it

  14. Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics.

    Perez Sirkin, Yamila A; Factorovich, Matías H; Molinero, Valeria; Scherlis, Damian A

    2016-06-14

    The vapor pressure of water is a key property in a large class of applications from the design of membranes for fuel cells and separations to the prediction of the mixing state of atmospheric aerosols. Molecular simulations have been used to compute vapor pressures, and a few studies on liquid mixtures and solutions have been reported on the basis of the Gibbs Ensemble Monte Carlo method in combination with atomistic force fields. These simulations are costly, making them impractical for the prediction of the vapor pressure of complex materials. The goal of the present work is twofold: (1) to demonstrate the use of the grand canonical screening approach ( Factorovich , M. H. J. Chem. Phys. 2014 , 140 , 064111 ) to compute the vapor pressure of solutions and to extend the methodology for the treatment of systems without a liquid-vapor interface and (2) to investigate the ability of computationally efficient high-resolution coarse-grained models based on the mW monatomic water potential and ions described exclusively with short-range interactions to reproduce the relative vapor pressure of aqueous solutions. We find that coarse-grained models of LiCl and NaCl solutions faithfully reproduce the experimental relative pressures up to high salt concentrations, despite the inability of these models to predict cohesive energies of the solutions or the salts. A thermodynamic analysis reveals that the coarse-grained models achieve the experimental activity coefficients of water in solution through a compensation of severely underestimated hydration and vaporization free energies of the salts. Our results suggest that coarse-grained models developed to replicate the hydration structure and the effective ion-ion attraction in solution may lead to this compensation. Moreover, they suggest an avenue for the design of coarse-grained models that accurately reproduce the activity coefficients of solutions. PMID:27196963

  15. Coarse-Grained Simulations of Membranes under Tension

    Neder, Jörg; Nielaba, Peter; Schmid, Friederike

    2010-01-01

    We investigate the properties of membranes under tension by Monte-Carlo simulations of a generic coarse-grained model for lipid bilayers. We give a comprising overview of the behavior of several membrane characteristics, such as the area per lipid, the monolayer overlap, the nematic order, and pressure profiles. Both the low-temperature regime, where the membranes are in a gel phase, and the high-temperature regime, where they are in the fluid phase, are considered. In the gel state, the membrane is hardly influenced by tension. In the fluid state, high tensions lead to structural changes in the membrane, which result in different compressibility regimes. The ripple state, which is found at tension zero in the transition regime between the fluid and the gel phase, disappears under tension and gives way to an interdigitated phase. We also study the membrane fluctuations in the fluid phase. In the low tension regime the data can be fitted nicely to a suitably extended elastic theory. At higher tensions the elas...

  16. Conveying of Coarse-Grained Particles in Pipes

    Vlasák, P.; Chára, Z.; Konfršt, J. (Jiří); Sobota , J.; Kysela, B. (Bohuš)

    2013-01-01

    The effect of slurry velocity and concentration on the coarse-grained particle–water mixtures flow behavior and pressure drops was studied in horizontal and inclined pipes of inner diameter 100 mm. The study revealed that the coarse-grained particle-water mixtures were significantly stratified, the particles moved principally in a layer close to the pipe invert, for higher flow velocities particle saltation becomes dominant mode of conveying. Frictional pressure drops in vertical pipe ...

  17. Energy-conserving coarse-graining of complex molecules.

    Español, Pep; Serrano, Mar; Pagonabarraga, Ignacio; Zúñiga, Ignacio

    2016-05-25

    Coarse-graining (CG) of complex molecules is a method to reach time scales that would be impossible to access through brute force molecular simulations. In this paper, we formulate a coarse-grained model for complex molecules using first principles caculations that ensures energy conservation. Each molecule is described in a coarse way by a thermal blob characterized by the position and momentum of the center of mass of the molecule, together with its internal energy as an additional degree of freedom. This level of description gives rise to an entropy-based framework instead of the usual one based on the configurational free energy (i.e. potential of mean force). The resulting dynamic equations, which account for an appropriate description of heat transfer at the coarse-grained level, have the structure of the dissipative particle dynamics with energy conservation (DPDE) model but with a clear microscopic underpinning. Under suitable approximations, we provide explicit microscopic expressions for each component (entropy, mean force, friction and conductivity coefficients) appearing in the coarse-grained model. These quantities can be computed directly using MD simulations. The proposed non-isothermal coarse-grained model is thermodynamically consistent and opens up a first principles CG strategy for the study of energy transport issues that are not accessible using current isothermal models. PMID:27127809

  18. Bayesian parametrization of coarse-grain dissipative dynamics models

    Dequidt, Alain; Solano Canchaya, Jose G.

    2015-08-01

    We introduce a new bottom-up method for the optimization of dissipative coarse-grain models. The method is based on Bayesian optimization of the likelihood to reproduce a coarse-grained reference trajectory obtained from analysis of a higher resolution molecular dynamics trajectory. This new method is related to force matching techniques, but using the total force on each grain averaged on a coarse time step instead of instantaneous forces. It has the advantage of not being limited to pairwise short-range interactions in the coarse-grain model and also yields an estimation of the friction parameter controlling the dynamics. The theory supporting the method is exposed in a practical perspective, with an analytical solution for the optimal set of parameters. The method was first validated by using it on a system with a known optimum. The new method was then tested on a simple system: n-pentane. The local molecular structure of the optimized model is in excellent agreement with the reference system. An extension of the method allows to get also an excellent agreement for the equilibrium density. As for the dynamic properties, they are also very satisfactory, but more sensitive to the choice of the coarse-grain representation. The quality of the final force field depends on the definition of the coarse grain degrees of freedom and interactions. We consider this method as a serious alternative to other methods like iterative Boltzmann inversion, force matching, and Green-Kubo formulae.

  19. Coarse-graining the Lin-Maldacena geometries

    The Lin-Maldacena geometries are nonsingular gravity duals to degenerate vacuum states of a family of field theories with SU(2|4) supersymmetry. In this note, we show that at large N, where the number of vacuum states is large, there is a natural 'macroscopic' description of typical states, giving rise to a set of coarse-grained geometries. For a given coarse-grained state, we can associate an entropy related to the number of underlying microstates. We find a simple formula for this entropy in terms of the data that specify the geometry. We see that this entropy function is zero for the original microstate geometries and maximized for a certain 'typical state' geometry, which we argue is the gravity dual to the zero-temperature limit of the thermal state of the corresponding field theory. Finally, we note that the coarse-grained geometries are singular if and only if the entropy function is non-zero

  20. Coarse-graining two-dimensional turbulence via dynamical optimization

    Turkington, Bruce; Thalabard, Simon

    2015-01-01

    A model reduction technique based on an optimization principle is employed to coarse-grain inviscid, incompressible fluid dynamics in two dimensions. In this reduction the spectrally-truncated vorticity equation defines the microdynamics, while the macroscopic state space consists of quasi-equilibrium trial probability densities on the microscopic phase space, which are parameterized by the means and variances of the low modes of the vorticity. A macroscopic path therefore represents a coarse-grained approximation to the evolution of a nonequilibrium ensemble of microscopic solutions. Closure in terms of the vector of resolved variables, namely, the means and variances of the low modes, is achieved by minimizing over all feasible paths the time integral of their mean-squared residual with respect to the Liouville equation. The equations governing the optimal path are deduced from Hamilton-Jacobi theory. The coarse-grained dynamics derived by this optimization technique contains a scale-dependent eddy viscosit...

  1. Vesicles and vesicle fusion: coarse-grained simulations

    Shillcock, Julian C.

    2010-01-01

    compounds inside vesicles delays their clearance from the blood stream. In this chapter, we survey the biological role and physico-chemical properties of phospholipids, and describe progress in coarse-grained simulations of vesicles and vesicle fusion. Because coarse-grained simulations retain only those...... molecular details that are thought to influence the large-scale processes of interest, they act as a model embodying our current understanding. Comparing the predictions of these models with experiments reveals the importance of the retained microscopic details and also the deficiencies that can suggest...

  2. Systematic coarse-graining in nucleation theory

    In this work, we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte Carlo simulations leads to nucleation rate predictions that deviate 3 − 5 orders of magnitude from the recent brute-force molecular dynamics simulations [Diemand et al., J. Chem. Phys. 139, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space the literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei are additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al. and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and LaViolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters

  3. Systematic coarse-graining in nucleation theory

    Schweizer, M.; Sagis, L. M. C.

    2015-08-01

    In this work, we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte Carlo simulations leads to nucleation rate predictions that deviate 3 - 5 orders of magnitude from the recent brute-force molecular dynamics simulations [Diemand et al., J. Chem. Phys. 139, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space the literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei are additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al. and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and LaViolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters.

  4. Deformation operators of spin networks and coarse-graining

    In the context of loop quantum gravity, quantum states of geometry are mathematically defined as spin networks living on graphs embedded in the canonical space-like hypersurface. In the effort to study the renormalization flow of loop gravity, a necessary step is to understand the coarse-graining of these states in order to describe their relevant structure at various scales. Using the spinor network formalism to describe the phase space of loop gravity on a given graph, we focus on a bounded (connected) region of the graph and coarse-grain it to a single vertex using a gauge-fixing procedure. We discuss the ambiguities in the gauge-fixing procedure and its consequences for coarse-graining spin(or) networks. This allows to define the boundary deformations of that region in a gauge-invariant fashion and to identify the area preserving deformations as U(N) transformations similarly to the already well-studied case of a single intertwiner. The novelty is that the closure constraint is now relaxed and the closure defect interpreted as a local measure of the curvature inside the coarse-grained region. It is nevertheless possible to cancel the closure defect by a Lorentz boost. We further identify a Lorentz-invariant observable related to the area and closure defect, which we name ‘rest area’. Its physical meaning remains an open issue. (paper)

  5. Free-energy coarse-grained potential for C60

    We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C60. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures

  6. Coarse graining and scaling in dissipative particle dynamics

    Füchslin, Rudolf M; Fellermann, Harold; Eriksson, Anders;

    2009-01-01

    Dissipative particle dynamics (DPD) is now a well-established method for simulating soft matter systems. However, its applicability was recently questioned because some investigations showed an upper coarse-graining limit that would prevent the applicability of the method to the whole mesoscopic...

  7. Coarse-graining and scaling in dissipative particle dynamics

    Fuechslin, Rudolf; Fellermann, Harold; Eriksson, Anders;

    2009-01-01

    Dissipative particle dynamics (DPD) is now a well-established method for simulating soft matter systems. However, its applicability was recently questioned because some investigations showed an upper coarse-graining limit that would prevent the applicability of the method to the whole mesoscopic...

  8. Generalized coarse-grained Becker-Doering equations

    We present and apply a generalized coarse-graining method of reducing the Becker-Doering model; originally formulated to describe the stepwise aggregation and fragmentation of clusters during nucleation. Previous formulations of the coarse-graining procedure have allowed a temporal rescaling of the coarse-grained reaction rates; this is generalized to allow the rescaling to depend on cluster size. The form of this factor is derived for general reaction rates and general mesh function so that the steady-state solution is preserved; in the case of an even mesh function the kinetics can also be accurately reproduced. With a size-dependent mesh function the equilibrium solution and the form of convergence to this state are matched for a specific example. Finally we consider reaction rates relevant to the classical nucleation theory of spherical cluster growth, and numerically compare solutions of the full system to the generalized coarse-grained system in both constant monomer and constant mass formulations, demonstrating the accuracy of the method

  9. Notes on coarse grainings and functions of observables

    Dvurecenskij, A; Pulmannova, S; Ylinen, K

    2004-01-01

    Using the Naimark dilation theory we investigate the question under what conditions an observable which is a coarse graining of another observable is a function of it. To this end, conditions for the separability and for the Boolean structure of an observable are given.

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

    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. PMID:26930454

  11. Determination of the scale of coarse graining in earthquake network

    Abe, Sumiyoshi

    2009-01-01

    In a recent paper [S. Abe and N. Suzuki, Europhys. Lett., 65 (2004) 581], the concept of earthquake network has been introduced in order to describe complexity of seismicity. There, the cell size, which is the scale of coarse graining needed for constructing an earthquake network, has remained as a free parameter. Here, a method is presented for determining it based on the scaling behavior of the network. Quite remarkably, both the exponent of the power-law connectivity distribution and the clustering coefficient are found to approach the respective universal values and remain invariant as the cell size becomes larger than a certain value, $l_*$, which depends on the number of events contained in the analysis, in general. This $l_*$ fixes the scale of coarse graining. Universality of the result is demonstrated for all of the networks constructed from the data independently taken from California, Japan and Iran.

  12. A nucleotide-level coarse-grained model of RNA

    Šulc, Petr; Ouldridge, Thomas E; Doye, Jonathan P K; Louis, Ard A

    2014-01-01

    We present a new, nucleotide-level model for RNA, oxRNA, based on the coarse-graining methodology recently developed for the oxDNA model of DNA. The model is designed to reproduce structural, mechanical and thermodynamic properties of RNA, and the coarse-graining level aims to retain the relevant physics for RNA hybridization and the structure of single- and double-stranded RNA. In order to explore its strengths and weaknesses, we test the model in a range of nanotechnological and biological settings. Applications explored include the folding thermodynamics of a pseudoknot, the formation of a kissing loop complex, the structure of a hexagonal RNA nanoring, and the unzipping of a hairpin motif. We argue that the model can be used for efficient simulations of the structure of systems with thousands of base pairs, and for the assembly of systems of up to hundreds of base pairs. The source code implementing the model is released for public use.

  13. MT-ADRES: Multithreading on Coarse-Grained Reconfigurable Architecture

    Wu, Kehuai; Kanstein, Andreas; Madsen, Jan;

    2007-01-01

    The coarse-grained reconfigurable architecture ADRES (Architecture for Dynamically Reconfigurable Embedded Systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high-ILP archi......The coarse-grained reconfigurable architecture ADRES (Architecture for Dynamically Reconfigurable Embedded Systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high......-ILP architectures achieve only low parallelism when executing partially sequential code segments, which is also known as Amdahl’s law, this paper proposes to extend ADRES to MT-ADRES (Multi-Threaded ADRES) to also exploit thread-level parallelism. On MT-ADRES architectures, the array can be partitioned in multiple...

  14. PRIMO: A Transferable Coarse-grained Force Field for Proteins

    Kar, Parimal; Gopal, Srinivasa Murthy; Cheng, Yi-Ming; Predeus, Alexander; Feig, Michael

    2013-01-01

    We describe here the PRIMO (PRotein Intermediate Model) force field, a physics-based fully transferable additive coarse-grained potential energy function that is compatible with an all-atom force field for multi-scale simulations. The energy function consists of standard molecular dynamics energy terms plus a hydrogen-bonding potential term and is mainly parameterized based on the CHARMM22/CMAP force field in a bottom-up fashion. The solvent is treated implicitly via the generalized Born mode...

  15. Experimental investigation of coarse-grained particles in pipes

    Vlasák, Pavel; Chára, Zdeněk; Konfršt, Jiří; Kysela, Bohuš

    Rostock : University of Rostock, 2013 - (Sobota, J.; Eckstädt, H.), s. 265-273 ISBN 978-83-927084-9-0. ISSN 1232-3071. [16th International conference transport and sedimentation of solid particles. Rostock (DE), 18.09.2013-20.09.2013] R&D Projects: GA ČR GAP105/10/1574 Institutional support: RVO:67985874 Keywords : hydraulic conveying * coarse-grained slurry * pressure drops * concentration distribution * pipe inclination Subject RIV: BK - Fluid Dynamics

  16. Experimental investigation of coarse-grained particles in pipes

    Vlasák, P.; Chára, Z.; Konfršt, J. (Jiří); Kysela, B. (Bohuš)

    2013-01-01

    The effect of solid concentration and mixture velocity on the flow behaviour and pressure drops of coarse-grained particle-water mixtures in the turbulent flow was experimentally investigated. Concentration distribution in the pipe cross-section was also studied. Graded basalt pebbles as a model of solid particles were studied on an experimental pipe loop with horizontal, vertical, and inclined sections of smooth stainless steel pipes of inner diameter D = 100 mm. The study revealed that the ...

  17. Experimental investigation of coarse-grained particles in pipes

    Vlasák, Pavel; Chára, Zdeněk; Konfršt, Jiří; Kysela, Bohuš

    Rostock: University of Rostock, 2013 - (Sobota, J.; Eckstädt, H.), s. 265-273 ISBN 978-83-927084-9-0. ISSN 1232-3071. [16th International conference transport and sedimentation of solid particles. Rostock (DE), 18.09.2013-20.09.2013] R&D Projects: GA ČR GAP105/10/1574 Institutional support: RVO:67985874 Keywords : hydraulic conveying * coarse-grained slurry * pressure drops * concentration distribution * pipe inclination Subject RIV: BK - Fluid Dynamics

  18. Coarse-graining stochastic biochemical networks: adiabaticity and fast simulations

    Nemenman, Ilya [Los Alamos National Laboratory; Sinitsyn, Nikolai [Los Alamos National Laboratory; Hengartner, Nick [Los Alamos National Laboratory

    2008-01-01

    We propose a universal approach for analysis and fast simulations of stiff stochastic biochemical kinetics networks, which rests on elimination of fast chemical species without a loss of information about mesoscoplc, non-Poissonian fluctuations of the slow ones. Our approach, which is similar to the Born-Oppenhelmer approximation in quantum mechanics, follows from the stochastic path Integral representation of the cumulant generating function of reaction events. In applications with a small number of chemIcal reactions, It produces analytical expressions for cumulants of chemical fluxes between the slow variables. This allows for a low-dimensional, Interpretable representation and can be used for coarse-grained numerical simulation schemes with a small computational complexity and yet high accuracy. As an example, we derive the coarse-grained description for a chain of biochemical reactions, and show that the coarse-grained and the microscopic simulations are in an agreement, but the coarse-gralned simulations are three orders of magnitude faster.

  19. Moving Beyond Watson-Crick Models of Coarse Grained DNA

    Dorfman, Kevin; Linak, Margaret; Tourdot, Richard

    2012-02-01

    DNA structure possesses several levels of complexity, ranging from the sequence of bases (primary structure) to base pairing (secondary structure) to its three-dimensional shape (tertiary structure) and can produce a wide variety of conformations in addition to canonical double stranded DNA. By including non-Watson-Crick interactions in a coarse-grained model, we developed a system that not only can capture the traditional B-form double helix, but also can adopt a wide variety of other DNA conformations. In our experimentally parameterized, coarse-grained DNA model we are able to reproduce the microscopic features of double-stranded DNA without the need for explicit constraints and capture experimental melting curves for a number of short DNA hairpins. We demonstrate the utility of the model by simulating more complex tertiary structures such as the folding of the thrombin aptamer, which includes G-quartets, and strand invasion during triplex formation. Our results highlight the importance of non-canonical interactions in DNA coarse- grained models.

  20. High capacitance of coarse-grained carbide derived carbon electrodes

    Dyatkin, Boris; Gogotsi, Oleksiy; Malinovskiy, Bohdan; Zozulya, Yuliya; Simon, Patrice; Gogotsi, Yury

    2016-02-01

    We report exceptional electrochemical properties of supercapacitor electrodes composed of large, granular carbide-derived carbon (CDC) particles. Using a titanium carbide (TiC) precursor, we synthesized 70-250 μm sized particles with high surface area and a narrow pore size distribution. Electrochemical cycling of these coarse-grained powders defied conventional wisdom that a small particle size is strictly required for supercapacitor electrodes and allowed high charge storage densities, rapid transport, and good rate handling ability. The material showcased capacitance above 100 F g-1 at sweep rates as high as 250 mV s-1 in organic electrolyte. 250-1000 micron thick dense CDC films with up to 80 mg cm-2 loading showed superior areal capacitances. The material significantly outperformed its activated carbon counterpart in organic electrolytes and ionic liquids. Furthermore, large internal/external surface ratio of coarse-grained carbons allowed the resulting electrodes to maintain high electrochemical stability up to 3.1 V in ionic liquid electrolyte. In addition to presenting novel insights into the electrosorption process, these coarse-grained carbons offer a pathway to low-cost, high-performance implementation of supercapacitors in automotive and grid-storage applications.

  1. The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites

    It is essential to be able to systematically construct coarse-grained (CG) models that can efficiently and accurately reproduce key properties of higher-resolution models such as all-atom. To fulfill this goal, a mapping operator is needed to transform the higher-resolution configuration to a CG configuration. Certain mapping operators, however, may lose information related to the underlying electrostatic properties. In this paper, a new mapping operator based on the centers of charge of CG sites is proposed to address this issue. Four example systems are chosen to demonstrate this concept. Within the multiscale coarse-graining framework, CG models that use this mapping operator are found to better reproduce the structural correlations of atomistic models. The present work also demonstrates the flexibility of the mapping operator and the robustness of the force matching method. For instance, important functional groups can be isolated and emphasized in the CG model

  2. Coarse grained simulation reveals antifreeze properties of hyperactive antifreeze protein from Antarctic bacterium Colwellia sp.

    Nguyen, Hung; Van, Thanh Dac; Le, Ly

    2015-10-01

    The novel hyperactive antifreeze protein (AFP) of Antarctic sea ice bacterium Colwellia sp. provides a target for studying the protection of psychrophilic microgoranisms against freezing environment. Interestingly, the Colwellia sp. hyperactive antifreeze protein (ColAFP) was crystallized without the structural dynamic characteristics. Here, the result indicated, through coarse grained simulation of ColAFP under various subfreezing temperature, that ColAFP remains active at temperature of equal and greater than 275 K (∼2 °C). Extensive simulation analyses also revealed the adaptive mechanism of ColAFP in subfreezing environment. Our result provides a structural dynamic understanding of the ColAFP.

  3. Adaptive Multilevel Monte Carlo Simulation

    Hoel, H

    2011-08-23

    This work generalizes a multilevel forward Euler Monte Carlo method introduced in Michael B. Giles. (Michael Giles. Oper. Res. 56(3):607–617, 2008.) for the approximation of expected values depending on the solution to an Itô stochastic differential equation. The work (Michael Giles. Oper. Res. 56(3):607– 617, 2008.) proposed and analyzed a forward Euler multilevelMonte Carlo method based on a hierarchy of uniform time discretizations and control variates to reduce the computational effort required by a standard, single level, Forward Euler Monte Carlo method. This work introduces an adaptive hierarchy of non uniform time discretizations, generated by an adaptive algorithmintroduced in (AnnaDzougoutov et al. Raùl Tempone. Adaptive Monte Carlo algorithms for stopped diffusion. In Multiscale methods in science and engineering, volume 44 of Lect. Notes Comput. Sci. Eng., pages 59–88. Springer, Berlin, 2005; Kyoung-Sook Moon et al. Stoch. Anal. Appl. 23(3):511–558, 2005; Kyoung-Sook Moon et al. An adaptive algorithm for ordinary, stochastic and partial differential equations. In Recent advances in adaptive computation, volume 383 of Contemp. Math., pages 325–343. Amer. Math. Soc., Providence, RI, 2005.). This form of the adaptive algorithm generates stochastic, path dependent, time steps and is based on a posteriori error expansions first developed in (Anders Szepessy et al. Comm. Pure Appl. Math. 54(10):1169– 1214, 2001). Our numerical results for a stopped diffusion problem, exhibit savings in the computational cost to achieve an accuracy of ϑ(TOL),from(TOL−3), from using a single level version of the adaptive algorithm to ϑ(((TOL−1)log(TOL))2).

  4. Coarse Grained Transport Model for Neutrals in Turbulent SOL Plasmas

    Full text: Edge plasmas of magnetic fusion devices exhibit strong intermittent turbulence, which governs perpendicular transport of particles and heat. Turbulent fluxes result from the coarse graining procedure used to derive the transport equation, which entails time averaging of the underlying equations governing the turbulent evolution of the electron and ion fluids. In previous works, we have pointed out that this averaging is not carried out on the Boltzmann equation that describes the transport of neutral particles (atoms, molecules) in current edge code suites (such as SOLPS). Since fluctuations in the far SOL are of order unity, calculating the transport of neutral particles, hence the source terms in plasma fluid equations, in the average plasma background might lead to misleading results. In particular, retaining the effects of fluctuations could affect the estimation of the importance of main chamber recycling, hence first wall sputtering by charge exchange atoms, as well as main chamber impurity contamination and transport. In this contribution, we obtain an exact coarse-grained equation for the average neutral density, assuming that density fluctuations are described by multivariate Gamma statistics. This equation is a scattering free Boltzmann equation, where the ionization rate has been renormalized to account for fluctuations. The coarse grained transport model for neutrals has been implemented in the EIRENE code, and applications in 2D geometry with ITER relevant plasma parameters are presented. Our results open the way for the implementation of the effects of turbulent fluctuations on the transport of neutral particles in coupled plasma/neutral edge codes like B2-EIRENE. (author)

  5. A Coarse-Grained Protein Model in a Water-like Solvent

    Sharma, Sumit; Kumar, Sanat K.; Buldyrev, Sergey V.; Debenedetti, Pablo G.; Rossky, Peter J.; Stanley, H. Eugene

    2013-05-01

    Simulations employing an explicit atom description of proteins in solvent can be computationally expensive. On the other hand, coarse-grained protein models in implicit solvent miss essential features of the hydrophobic effect, especially its temperature dependence, and have limited ability to capture the kinetics of protein folding. We propose a free space two-letter protein (``H-P'') model in a simple, but qualitatively accurate description for water, the Jagla model, which coarse-grains water into an isotropically interacting sphere. Using Monte Carlo simulations, we design protein-like sequences that can undergo a collapse, exposing the ``Jagla-philic'' monomers to the solvent, while maintaining a ``hydrophobic'' core. This protein-like model manifests heat and cold denaturation in a manner that is reminiscent of proteins. While this protein-like model lacks the details that would introduce secondary structure formation, we believe that these ideas represent a first step in developing a useful, but computationally expedient, means of modeling proteins.

  6. Entropy production and coarse graining in Markov processes

    We study the large time fluctuations of entropy production in Markov processes. In particular, we consider the effect of a coarse-graining procedure which decimates fast states with respect to a given time threshold. Our results provide strong evidence that entropy production is not directly affected by this decimation, provided that it does not entirely remove loops carrying a net probability current. After the study of some examples of random walks on simple graphs, we apply our analysis to a network model for the kinesin cycle, which is an important biomolecular motor. A tentative general theory of these facts, based on Schnakenberg's network theory, is proposed

  7. Conveying of Coarse-Grained Particles in Pipes

    Vlasák, Pavel; Chára, Zdeněk; Konfršt, Jiří; Sobota, J.; Kysela, Bohuš

    Vol. 10. Sczecin : The International Society of Offshore and Polar Engineers, 2013, s. 215-220. ISBN 978-1-880653-92-0. ISSN 1946-0066. [The Tenth (2013) ISOPE Ocean Mining & Gas Hydrates Symposium. Szczecin (PL), 22.09.2013-26.09.2013] R&D Projects: GA ČR GAP105/10/1574 Grant ostatní: InterOceanMetal(CZ) 501-4.1.2/1-11 Institutional support: RVO:67985874 Keywords : hydraulic conveying * coarse-grained slurry * concentration distribution * pressure drops * pipe inclination Subject RIV: BK - Fluid Dynamics

  8. Flow behavior of coarse-grained slurries in pipes

    Vlasák, P.; Chára, Z.; Kysela, B. (Bohuš); Sobota , J.

    2011-01-01

    The paper describes the experimental investigation of model coarse-grained slurry on a recirculation pipe loop with smooth stainless steel pipes. Graded pebble gravel and glass balls were used as a model for poly-metallic nodules, and very fine glass beads as a model for fine-grained sand. The investigation was focused on evaluating the effect of slurry velocity and particle concentration on pressure drops and the slurry flow behavior in the turbulent regime. Also the effect of fine-grained p...

  9. Conveying of Coarse-Grained Particles in Pipes

    Vlasák, Pavel; Chára, Zdeněk; Konfršt, Jiří; Sobota, J.; Kysela, Bohuš

    Vol. 10. Sczecin: The International Society of Offshore and Polar Engineers, 2013, s. 215-220. ISBN 978-1-880653-92-0. ISSN 1946-0066. [The Tenth (2013) ISOPE Ocean Mining & Gas Hydrates Symposium. Szczecin (PL), 22.09.2013-26.09.2013] R&D Projects: GA ČR GAP105/10/1574 Grant ostatní: InterOceanMetal(CZ) 501-4.1.2/1-11 Institutional support: RVO:67985874 Keywords : hydraulic conveying * coarse-grained slurry * concentration distribution * pressure drops * pipe inclination Subject RIV: BK - Fluid Dynamics

  10. Coarse-grained parallelism for full-core transport calculations

    In this paper we analyze the synergy between the Domain Decomposition Method and the Coarse-Mesh Finite Difference technique. In contrast to massively parallel computations, we construct a coarse-grained parallelism for daily run calculations on standard SIMD workstations based on shared memory architecture. We evaluate the effectiveness of the algorithm for several high-fidelity calculations spanning different types of color-sets up to the full-core. We show that CPU times for a best-estimate 2D calculation of the EPR can be reduced from several days to few hours using a standard workstation. (author)

  11. Symmetry-based coarse-graining of evolved dynamical networks

    Karalus, Steffen

    2015-01-01

    Networks with prescribed subdiffusive dynamical behavior can be generated by evolutionary optimization applied to the spectrum of the graph Laplacian. When the evolution algorithm is constrained to preserve degree-regularity, the evolved networks display an abundance of certain motifs arranged into loops and long linear segments. We use algebraic graph theory to construct the quotient networks induced by the symmetries underlying the motifs. The resulting coarse-grained networks display improved pectral properties and provide an intuitive view of how the anomalous diffusive properties are realized in the evolved structures.

  12. MICROTHREAD BASED (MTB) COARSE GRAINED FAULT TOLERANCE SUPERSCALAR PROCESSOR ARCHITECTURE

    2006-01-01

    Fault tolerance in microprocessor systems has become a popular topic of architecture research.Much work has been done at different levels to accomplish reliability against soft errors, and some fault tolerance architectures have been proposed. But little attention is paid to the thread level superscalar fault tolerance.This letter introduces microthread concept into superscalar processor fault tolerance domain, and puts forward a novel fault tolerance architecture, namely, MicroThread Based (MTB) coarse grained transient fault tolerance superscalar processor architecture, then discusses some detailed implementations.

  13. Folding and design in coarse-grained protein models

    Recent advances in coarse-grained lattice and off-lattice protein models are reviewed. The sequence dependence of thermodynamical folding properties are investigated and evidence for non-randomness of the binary sequences of good folders are discussed. Similar patterns for non-randomness are found for real proteins. Dynamical parameter MC methods, such as the tempering and multisequence algorithms, are essential in order to obtain these results. Also, a new MC method for design, the inverse of folding, is presented. Here, one maximizes conditional probabilities rather than minimizing energies. By construction, this method ensures that the designed sequences represent good folders thermodynamically

  14. A system for coarse-grained location-based synchronisation

    Coelho, André; Silva, Mário; José, Rui

    2010-01-01

    This paper describes a system for supporting coarse-grained location-based synchronisation. This type of synchronisation may occur when people need only some awareness about the location of others within the specific context of an on-going activity. We have identified a number of reference scenarios for this type of synchronisation and we have implemented and deployed a prototype to evaluate the type of support provided. The results of the evaluation suggest a good acceptance of the overall concept, indicating that this might be a valuable approach for many of the indicated scenarios, possibly replacing or complementing existing synchronisation practices.

  15. Realistic coarse-grained cosmic structure from Szekeres models

    Sussman, Roberto A

    2015-01-01

    A systematic self-consistent procedure is provided to describe by means of the Szekeres dust models the evolution of multiple self-gravitating cold dark matter structures (over-densities and density voids), whose spatial location can be prescribed beforehand for all times by suitable initial conditions that define the free parameters of the models. Following this procedure makes it possible to obtain a fully relativistic non-perturbative coarse grained description of actually existing cosmic structure at various scales. We discuss possible astrophysical and cosmological applications.

  16. Neural Adaptive Sequential Monte Carlo

    Gu, Shixiang; Ghahramani, Zoubin; Turner, Richard E

    2015-01-01

    Sequential Monte Carlo (SMC), or particle filtering, is a popular class of methods for sampling from an intractable target distribution using a sequence of simpler intermediate distributions. Like other importance sampling-based methods, performance is critically dependent on the proposal distribution: a bad proposal can lead to arbitrarily inaccurate estimates of the target distribution. This paper presents a new method for automatically adapting the proposal using an approximation of the Ku...

  17. Million atom DFT calculations using coarse graining and petascale computing

    Nicholson, Don; Odbadrakh, Kh.; Samolyuk, G. D.; Stoller, R. E.; Zhang, X. G.; Stocks, G. M.

    2014-03-01

    Researchers performing classical Molecular Dynamics (MD) on defect structures often find it necessary to use millions of atoms in their models. It would be useful to perform density functional calculations on these large configurations in order to observe electron-based properties such as local charge and spin and the Helmann-Feynman forces on the atoms. The great number of atoms usually requires that a subset be ``carved'' from the configuration and terminated in a less that satisfactory manner, e.g. free space or inappropriate periodic boundary conditions. Coarse graining based on the Locally Self-consistent Multiple Scattering method (LSMS) and petascale computing can circumvent this problem by treating the whole system but dividing the atoms into two groups. In Coarse Grained LSMS (CG-LSMS) one group of atoms has its charge and scattering determined prescriptively based on neighboring atoms while the remaining group of atoms have their charge and scattering determined according to DFT as implemented in the LSMS. The method will be demonstrated for a one-million-atom model of a displacement cascade in Fe for which 24,130 atoms are treated with full DFT and the remaining atoms are treated prescriptively. Work supported as part of Center for Defect Physics, an Energy Frontier Research Center funded by the U.S. DOE, Office of Science, Basic Energy Sciences, used Oak Ridge Leadership Computing Facility, Oak Ridge National Lab, of DOE Office of Science.

  18. An exactly solvable coarse-grained model for species diversity

    We present novel analytical results concerning ecosystem species diversity that stem from a proposed coarse-grained neutral model based on birth–death processes. The relevance of the problem lies in the urgency for understanding and synthesizing both theoretical results from ecological neutral theory and empirical evidence on species diversity preservation. The neutral model of biodiversity deals with ecosystems at the same trophic level, where per capita vital rates are assumed to be species independent. Closed-form analytical solutions for the neutral theory are obtained within a coarse-grained model, where the only input is the species persistence time distribution. Our results pertain to: the probability distribution function of the number of species in the ecosystem, both in transient and in stationary states; the n-point connected time correlation function; and the survival probability, defined as the distribution of time spans to local extinction for a species randomly sampled from the community. Analytical predictions are also tested on empirical data from an estuarine fish ecosystem. We find that emerging properties of the ecosystem are very robust and do not depend on specific details of the model, with implications for biodiversity and conservation biology. (paper)

  19. An exactly solvable coarse-grained model for species diversity

    Suweis, Samir; Rinaldo, Andrea; Maritan, Amos

    2012-07-01

    We present novel analytical results concerning ecosystem species diversity that stem from a proposed coarse-grained neutral model based on birth-death processes. The relevance of the problem lies in the urgency for understanding and synthesizing both theoretical results from ecological neutral theory and empirical evidence on species diversity preservation. The neutral model of biodiversity deals with ecosystems at the same trophic level, where per capita vital rates are assumed to be species independent. Closed-form analytical solutions for the neutral theory are obtained within a coarse-grained model, where the only input is the species persistence time distribution. Our results pertain to: the probability distribution function of the number of species in the ecosystem, both in transient and in stationary states; the n-point connected time correlation function; and the survival probability, defined as the distribution of time spans to local extinction for a species randomly sampled from the community. Analytical predictions are also tested on empirical data from an estuarine fish ecosystem. We find that emerging properties of the ecosystem are very robust and do not depend on specific details of the model, with implications for biodiversity and conservation biology.

  20. Coarse-grained molecular dynamics simulation of small ferrogel objects

    The microstructure of ferrogels (FG) is investigated with the aid of coarse-grained molecular dynamics. Small FGs samples are considered: about 100 magnetic nanoparticles placed in the nodes of a piece of a quasi-regular polymer mesh. The changes of internal configuration under variations of the intensity of interparticle dipolar interaction, concentration and temperature are monitored. The obtained results evidence that the radial distribution function is a sensitive indicator of self-organization of the magnetic nanoparticles in FGs, thus yielding a robust basis for interpretation of spectroscopic measurements. - Highlights: • Ferrogel (objects containing a countable number of magnetic nanoparticles) are considered with the aid of coarse-grained molecular dynamics. • ESPResSo software, being a versatile computer code, is a convenient tool to do that. • The simulations deliver a detailed information on the relevant structure features of microferrogels; in particular, the chain-like equilibrium structures due to the interparticle dipolar fields are clearly revealed in terms of radial distribution function

  1. A coarse-grained model of microtubule self-assembly

    Regmi, Chola; Cheng, Shengfeng

    Microtubules play critical roles in cell structures and functions. They also serve as a model system to stimulate the next-generation smart, dynamic materials. A deep understanding of their self-assembly process and biomechanical properties will not only help elucidate how microtubules perform biological functions, but also lead to exciting insight on how microtubule dynamics can be altered or even controlled for specific purposes such as suppressing the division of cancer cells. Combining all-atom molecular dynamics (MD) simulations and the essential dynamics coarse-graining method, we construct a coarse-grained (CG) model of the tubulin protein, which is the building block of microtubules. In the CG model a tubulin dimer is represented as an elastic network of CG sites, the locations of which are determined by examining the protein dynamics of the tubulin and identifying the essential dynamic domains. Atomistic MD modeling is employed to directly compute the tubulin bond energies in the surface lattice of a microtubule, which are used to parameterize the interactions between CG building blocks. The CG model is then used to study the self-assembly pathways, kinetics, dynamics, and nanomechanics of microtubules.

  2. Membrane-Protein Interactions in a Generic Coarse-Grained Model for Lipid Bilayers

    West, Beate; Schmid, Friederike

    2008-01-01

    We study membrane-protein interactions and membrane-mediated protein-protein interactions by Monte Carlo simulations of a generic coarse-grained model for lipid bilayers with cylindrical hydrophobic inclusions. The strength of the hydrophobic force and the hydrophobic thickness of the proteins are systematically varied. The results are compared with analytical predictions of two popular analytical theories: The Landau-de Gennes theory and the elastic theory. The elastic theory provides an excellent description of the fluctuation spectra of pure membranes and successfully reproduces the deformation profiles of membranes around single proteins. However, its prediction for the potential of mean force between proteins is not compatible with the simulation data for large distances. The simulations show that the lipid-mediated interactions are governed by five competing factors: Direct interactions, lipid-induced depletion interactions, lipid bridging, lipid packing, and a smooth long-range contribution. The mechan...

  3. A hybrid multiscale coarse-grained method for dynamics on complex networks

    Shen, Chuansheng; Hou, Zhonghuai; Kurths, Jürgen

    2016-01-01

    Brute-force simulations for dynamics on very large networks are quite expensive. While phenomenological treatments may capture some macroscopic properties, they often ignore important microscopic details. Fortunately, one may be only interested in the property of local part and not in the whole network. Here, we propose a hybrid multiscale coarse-grained(HMCG) method which combines a fine Monte Carlo(MC) simulation on the part of nodes of interest with a more coarse Langevin dynamics on the rest part. We demonstrate the validity of our method by analyzing the equilibrium Ising model and the nonequilibrium susceptible-infected-susceptible model. It is found that HMCG not only works very well in reproducing the phase transitions and critical phenomena of the microscopic models, but also accelerates the evaluation of dynamics with significant computational savings compared to microscopic MC simulations directly for the whole networks. The proposed method is general and can be applied to a wide variety of network...

  4. MT-ADRES: Multithreading on Coarse-Grained Reconfigurable Architecture

    Wu, Kehuai; Kanstein, Andreas; Madsen, Jan; Berekovic, Mladen

    The coarse-grained reconfigurable architecture ADRES (Architecture for Dynamically Reconfigurable Embedded Systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high......-ILP architectures achieve only low parallelism when executing partially sequential code segments, which is also known as Amdahl’s law, this paper proposes to extend ADRES to MT-ADRES (Multi-Threaded ADRES) to also exploit thread-level parallelism. On MT-ADRES architectures, the array can be partitioned in multiple...... smaller arrays that can execute threads in parallel. Because the partition can be changed dynamically, this extension provides more flexibility than a multi-core approach. This article presents details of the enhanced architecture and results obtained from an MPEG-2 decoder implementation that exploits a...

  5. Coarse-graining RNA nanostructures for molecular dynamics simulations

    A series of coarse-grained models have been developed for study of the molecular dynamics of RNA nanostructures. The models in the series have one to three beads per nucleotide and include different amounts of detailed structural information. Such a treatment allows us to reach, for systems of thousands of nucleotides, a time scale of microseconds (i.e. by three orders of magnitude longer than in full atomistic modeling) and thus to enable simulations of large RNA polymers in the context of bionanotechnology. We find that the three-beads-per-nucleotide models, described by a set of just a few universal parameters, are able to describe different RNA conformations and are comparable in structural precision to the models where detailed values of the backbone P-C4' dihedrals taken from a reference structure are included. These findings are discussed in the context of RNA conformation classes

  6. Effective thermostat induced by coarse-graining of SPC water

    Eriksson, Anders; Nyström, Johan; Tunstrøm, Kolbjørn

    2008-01-01

    We investigate how the transport properties of a united atoms fluid with a dissipative particle dynamics thermostat depend on the functional form and magnitude of both the conservative and the stochastic interactions. We demonstrate how the thermostat strongly affects the hydrodynamics, especially diffusion, viscosity, and local escape times. As model system we use SPC water, from which projected trajectories are used to determine the effective interactions in the united atoms model. The simulation results support our argument that the thermostat should be viewed as an integral part of the coarse-grained dynamics, rather than a tool for approaching thermal equilibrium. As our main result we show that the united atoms model with the adjusted effective interactions approximately reproduce the diffusion constant and the viscosity of the underlying detailed SPC water model.

  7. Coarse-Grained Molecular Simulations of Allosteric Cooperativity

    Nandigrami, Prithviraj

    2015-01-01

    Interactions between a protein and a ligand are often accompanied by a redistribution of the population of thermally accessible conformations. This dynamic response of the protein's functional energy landscape enables a protein to modulate binding affinities and control binding sensitivity to ligand concentration. In this paper, we investigate the structural origins of binding affinity and allosteric cooperativity of binding two calcium ions to each domain of calmodulin (CaM) through simulations of a simple coarse-grained model. In this model, the protein's conformational transitions between open and closed conformational ensembles are simulated explicitly and ligand binding and unbinding is treated implicitly at the mean field level. Ligand binding is cooperative because the binding sites are coupled through a shift in the dominant conformational ensemble upon binding. The classic Monod-Wyman-Changeux model of allostery with appropriate binding free energy to the open and closed ensembles accurately describe...

  8. Coarse-grain parallelism using remote method invocation

    The paper describes a user-oriented framework specifically designed to facilitate the development and supervision of coarse-grain parallel applications in reactor physics. The proposed user-oriented framework was designed and implemented in Java, in such a way to obtain a simple and robust application. The proposed approach is based on Java Native Interface(JNI) for integrating the Fortran legacy code and on Remote Method Invocation (RMI) for distributing the calculation load over the farm of processors. Dynamic code downloading over the network is possible. We are presenting the application of this approach to supervision of lattice calculations using the open source Dragon code. The Java layer surrounding Dragon can also be used to construct execution procedures, computational schemes and graphical user interfaces. This approach can be used with any existing legacy Fortran code, as soon as its input/output data structures are Dragon-compatible. (author)

  9. Microcanonical thermostatistics of coarse-grained proteins with amyloidogenic propensity

    Frigori, Rafael B; Alves, Nelson A

    2012-01-01

    The formation of fibrillar aggregates seems to be a common characteristic of polypeptide chains, although the observation of these aggregates may depend on appropriate experimental conditions. Partially folded intermediates seem to have an important role in the generation of protein aggregates, and a mechanism for this fibril formation considers that these intermediates also correspond to metastable states with respect to the fibrillar ones. Here, using a coarse-grained (CG) off-lattice model, we carry out a comparative analysis of the thermodynamic aspects characterizing the folding transition with respect to the propensity for aggregation of four different systems: two isoforms of the amyloid $\\beta$-protein, the Src SH3 domain, and the human prion proteins (hPrP). Microcanonical analysis of the data obtained from replica exchange method (REM) is conducted to evaluate the free-energy barrier and latent heat in these models. The simulations of the amyloid $\\beta$ isoforms and Src SH3 domain indicated that th...

  10. Coarse-grained cellular automaton for traffic systems

    Krawczyk, Malgorzata J

    2012-01-01

    A coarse-grained cellular automaton is proposed to simulate traffic systems. There, cells represent road sections. A cell can be in two states: jammed or passable. Numerical calculations are performed for a piece of square lattice with open boundary conditions, for the same piece with some cells removed and for a map of a small city. The results indicate the presence of a phase transition in the parameter space, between two macroscopic phases: passable and jammed. The results are supplemented by exact calculations of the stationary probabilities of states for the related Kripke structure constructed for the traffic system. There, the symmetry-based reduction of the state space allows to partially reduce the computational limitations of the numerical method.

  11. Coarse grained NN potential with Chiral Two Pion Exchange

    Perez, R Navarro; Arriola, E Ruiz

    2013-01-01

    We determine the chiral constants of the Nucleon-Nucleon Two Pion Exchange potential deduced from Chiral Perturbation Theory. By using a coarse grained representation of the short distance interactions with 30 parameters, the Partial Wave Analysis fit gives chi^2/dof = 1.1 to a mutually consistent set of 6713 data previously built from all published proton-proton and neutron proton scattering data from 1950 till 2013 with LAB energy below 350 MeV. We obtain (c1, c3, c4)=(-0.41+- 1.08,-4.66+- 0.60, 4.31+- 0.17)/GeV with an almost 100% anti-correlation between c1 and c3. We also provide the errors in the short distance parameters and propagate them to the deuteron properties and low partial waves phase shifts.

  12. A Coarse-Grained Model for Simulating Chitosan Hydrogels

    Xu, Hongcheng; Matysiak, Silvina

    Hydrogels are biologically-derived materials composed of water-filled cross-linking polymer chains. It has widely been used as biodegradable material and has many applications in medical devices. The chitosan hydrogel is stimuli-responsive for undergoing pH-sensitive self-assembly process, allowing programmable tuning of the chitosan deposition through electric pulse. To explore the self-assembly mechanism of chitosan hydroge, we have developed an explicit-solvent coarse-grained chitosan model that has roots in the MARTINI force field, and the pH change is modeled by protonating chitosan chains using the Henderson-Hasselbalch equation. The mechanism of hydrogel network formation will be presented. The self-assembled polymer network qualitatively reproduce many experimental observables such as the pH-dependent strain-stress curve, bulk moduli, and structure factor. Our model is also capable of simulating other similar polyelectrolyte polymer systems.

  13. Coarse-grain parallelism using remote method invocation

    Hebert, A. [Ecole Polytechnique de Montreal, Qc. (Canada)

    2003-07-01

    The paper describes a user-oriented framework specifically designed to facilitate the development and supervision of coarse-grain parallel applications in reactor physics. The proposed user-oriented framework was designed and implemented in Java, in such a way to obtain a simple and robust application. The proposed approach is based on Java Native Interface(JNI) for integrating the Fortran legacy code and on Remote Method Invocation (RMI) for distributing the calculation load over the farm of processors. Dynamic code downloading over the network is possible. We are presenting the application of this approach to supervision of lattice calculations using the open source Dragon code. The Java layer surrounding Dragon can also be used to construct execution procedures, computational schemes and graphical user interfaces. This approach can be used with any existing legacy Fortran code, as soon as its input/output data structures are Dragon-compatible. (author)

  14. Polysaccharide-Protein Complexes in a Coarse-Grained Model.

    Poma, Adolfo B; Chwastyk, Mateusz; Cieplak, Marek

    2015-09-10

    We construct two variants of coarse-grained models of three hexaoses: one based on the centers of mass of the monomers and the other associated with the C4 atoms. The latter is found to be better defined and more suitable for studying interactions with proteins described within α-C based models. We determine the corresponding effective stiffness constants through all-atom simulations and two statistical methods. One method is the Boltzmann inversion (BI) and the other, named energy-based (EB), involves direct monitoring of energies as a function of the variables that define the stiffness potentials. The two methods are generally consistent in their account of the stiffness. We find that the elastic constants differ between the hexaoses and are noticeably different from those determined for the crystalline cellulose Iβ. The nonbonded couplings through hydrogen bonds between different sugar molecules are modeled by the Lennard-Jones potentials and are found to be stronger than the hydrogen bonds in proteins. We observe that the EB method agrees with other theoretical and experimental determinations of the nonbonded parameters much better than BI. We then consider the hexaose-Man5B catalytic complexes and determine the contact energies between their the C4-α-C atoms. These interactions are found to be stronger than the proteinic hydrogen bonds: about four times as strong for cellohexaose and two times for mannohexaose. The fluctuational dynamics of the coarse-grained complexes are found to be compatible with previous all-atom studies by Bernardi et al. PMID:26291477

  15. Anisotropic Coarse-Grained Model for Proteins Based On Gay–Berne and Electric Multipole Potentials

    Shen, Hujun; LI Yan; Ren, Pengyu; Zhang, Dinglin; Li, Guohui

    2014-01-01

    Gay–Berne anisotropic potential has been widely used to evaluate the nonbonded interactions between coarse-grained particles being described as elliptical rigid bodies. In this paper, we are presenting a coarse-grained model for twenty kinds of amino acids and proteins, based on the anisotropic Gay–Berne and point electric multipole (EMP) potentials. We demonstrate that the anisotropic coarse-grained model, namely GBEMP model, is able to reproduce many key features observed from experimental ...

  16. Robotic action acquisition with cognitive biases in coarse-grained state space.

    Uragami, Daisuke; Kohno, Yu; Takahashi, Tatsuji

    2016-07-01

    Some of the authors have previously proposed a cognitively inspired reinforcement learning architecture (LS-Q) that mimics cognitive biases in humans. LS-Q adaptively learns under uniform, coarse-grained state division and performs well without parameter tuning in a giant-swing robot task. However, these results were shown only in simulations. In this study, we test the validity of the LS-Q implemented in a robot in a real environment. In addition, we analyze the learning process to elucidate the mechanism by which the LS-Q adaptively learns under the partially observable environment. We argue that the LS-Q may be a versatile reinforcement learning architecture, which is, despite its simplicity, easily applicable and does not require well-prepared settings. PMID:27195484

  17. Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

    Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore;

    2010-01-01

    We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations of...... the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our...... method in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water....

  18. Relative entropy and optimization-driven coarse-graining methods in VOTCA

    We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture systems. The CG potentials obtained from both methods are then evaluated by comparing the pair distributions from the coarse-grained to the reference atomistic simulations.We have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process

  19. Influence of fines content on the anti-frost properties of coarse-grained soil

    TianLiang Wang; ZuRun Yue; TieCheng Sun; JinChuang Hua

    2015-01-01

    This paper aims to determine the optimal fines content of coarse-grained soil required to simultaneously achieve weaker frost susceptibility and better bearing capacity. We studied the frost susceptibility and strength properties of coarse-grained soil by means of frost heaving tests and static triaxial tests, and the results are as follows: (1) the freezing temperature of coarse-grained soil decreased gradually and then leveled off with incremental increases in the percent content of fines; (2) the fines content proved to be an important factor influencing the frost heave susceptibility and strength properties of coarse-grained soil. With incremental increases in the percent content of fines, the frost heave ratio increased gradually and the cohesion function of fines effectively enhanced the shear strength of coarse-grained soil before freeze-thaw, but the frost susceptibility of fines weakened the shear strength of coarse-grained soil after freeze-thaw; (3) with increasing numbers of freeze-thaw cycles, the shear strength of coarse-grained soil decreased and then stabilized after the ninth freeze-thaw cycle, and therefore the mechanical indexes of the ninth freeze-thaw cycle are recommended for the engi-neering design values; and (4) considering frost susceptibility and strength properties as a whole, the optimal fines content of 5% is recommended for railway subgrade coarse-grained soil fillings in frozen regions.

  20. Entrainment of coarse grains using a discrete particle model

    Conventional bedload transport models and incipient motion theories relying on a time-averaged boundary shear stress are incapable of accounting for the effects of fluctuating near-bed velocity in turbulent flow and are therefore prone to significant errors. Impulse, the product of an instantaneous force magnitude and its duration, has been recently proposed as an appropriate criterion for quantifying the effects of flow turbulence in removing coarse grains from the bed surface. Here, a discrete particle model (DPM) is used to examine the effects of impulse, representing a single idealized turbulent event, on particle entrainment. The results are classified according to the degree of grain movement into the following categories: motion prior to entrainment, initial dislodgement, and energetic displacement. The results indicate that in all three cases the degree of particle motion depends on both the force magnitude and the duration of its application and suggest that the effects of turbulence must be adequately accounted for in order to develop a more accurate method of determining incipient motion. DPM is capable of simulating the dynamics of grain entrainment and is an appropriate tool for further study of the fundamental mechanisms of sediment transport

  1. Coarse-grained DNA model capable of simulating ribose flexibility

    Kovaleva, Natalya A; Mazo, Mikhail A; Zubova, Elena A

    2014-01-01

    We propose a "sugar" coarse-grained (CG) DNA model capable of simulating both biologically significant B- and A-DNA forms. The number of degrees of freedom is reduced to six grains per nucleotide. We show that this is the minimal number sufficient for this purpose. The key features of the sugar CG DNA model are: (1) simulation of sugar repuckering between C2'-endo and C3'-endo by the use of one non-harmonic potential and one three-particle potential, (2) explicit representation of sodium counterions and (3) implicit solvent approach. Effects of solvation and of partial charge screening at small distances are taken into account through the shape of potentials of interactions between charged particles. We obtain parameters of the sugar CG DNA model from the all-atom AMBER model. The suggested model allows adequate simulation of the transitions between A- and B-DNA forms, as well as of large deformations of long DNA molecules, for example, in binding with proteins. Small modifications of the model can provide th...

  2. Cellulose microfibril formation within a coarse grained molecular dynamics

    Nili, Abdolmadjid; Shklyaev, Oleg; Crespi, Vincent; Zhao, Zhen; Zhong, Linghao; CLSF Collaboration

    2014-03-01

    Cellulose in biomass is mostly in the form of crystalline microfibrils composed of 18 to 36 parallel chains of polymerized glucose monomers. A single chain is produced by cellular machinery (CesA) located on the preliminary cell wall membrane. Information about the nucleation stage can address important questions about intermediate region between cell wall and the fully formed crystalline microfibrils. Very little is known about the transition from isolated chains to protofibrils up to a full microfibril, in contrast to a large body of studies on both CesA and the final crystalline microfibril. In addition to major experimental challenges in studying this transient regime, the length and time scales of microfibril nucleation are inaccessible to atomistic molecular dynamics. We have developed a novel coarse grained model for cellulose microfibrils which accounts for anisotropic interchain interactions. The model allows us to study nucleation, kinetics, and growth of cellulose chains/protofibrils/microfibrils. This work is supported by the US Department of Energy, Office of Basic Energy Sciences as part of The Center for LignoCellulose Structure and Formation, an Energy Frontier Research Center.

  3. Perspective: Coarse-grained models for biomolecular systems

    Noid, W. G.

    2013-09-01

    By focusing on essential features, while averaging over less important details, coarse-grained (CG) models provide significant computational and conceptual advantages with respect to more detailed models. Consequently, despite dramatic advances in computational methodologies and resources, CG models enjoy surging popularity and are becoming increasingly equal partners to atomically detailed models. This perspective surveys the rapidly developing landscape of CG models for biomolecular systems. In particular, this review seeks to provide a balanced, coherent, and unified presentation of several distinct approaches for developing CG models, including top-down, network-based, native-centric, knowledge-based, and bottom-up modeling strategies. The review summarizes their basic philosophies, theoretical foundations, typical applications, and recent developments. Additionally, the review identifies fundamental inter-relationships among the diverse approaches and discusses outstanding challenges in the field. When carefully applied and assessed, current CG models provide highly efficient means for investigating the biological consequences of basic physicochemical principles. Moreover, rigorous bottom-up approaches hold great promise for further improving the accuracy and scope of CG models for biomolecular systems.

  4. Improving the treatment of coarse-grain electrostatics: CVCEL

    Ceres, N.; Lavery, R., E-mail: richard.lavery@ibcp.fr [Bioinformatics: Structures and Interactions, Institut de Biologie et Chimie des Protéines, BMSSI UMR CNRS 5086/Université Lyon I, 7 Passage du Vercors, Lyon 69367 (France)

    2015-12-28

    We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

  5. Coarse-Grained Model for Water Involving a Virtual Site.

    Deng, Mingsen; Shen, Hujun

    2016-02-01

    In this work, we propose a new coarse-grained (CG) model for water by combining the features of two popular CG water models (BMW and MARTINI models) as well as by adopting a topology similar to that of the TIP4P water model. In this CG model, a CG unit, representing four real water molecules, consists of a virtual site, two positively charged particles, and a van der Waals (vdW) interaction center. Distance constraint is applied to the bonds formed between the vdW interaction center and the positively charged particles. The virtual site, which carries a negative charge, is determined by the locations of the two positively charged particles and the vdW interaction center. For the new CG model of water, we coined the name "CAVS" (charge is attached to a virtual site) due to the involvment of the virtual site. After being tested in molecular dynamic (MD) simulations of bulk water at various time steps, under different temperatures and in different salt (NaCl) concentrations, the CAVS model offers encouraging predictions for some bulk properties of water (such as density, dielectric constant, etc.) when compared to experimental ones. PMID:26747089

  6. Generic Coarse-Grained Model for Protein Folding and Aggregation

    Bereau, Tristan; Deserno, Markus

    2009-03-01

    The complexity involved in protein structure is not only due to the rich variety of amino acids, but also the inherent weak interactions, comparable to thermal energy, and important cooperative phenomena. This presents a challenge in atomistic simulations, as it is associated with high-dimensionality and ruggedness of the energy landscape as well as long equilibration times. We have recently developed a coarse-grained (CG) implicit solvent peptide model which has been designed to reproduce key consequences of the abovementioned weak interactions. Its intermediate level of resolution, four beads per amino acid, allows for accurate sampling of local conformations by designing a force field that relies on simple interactions. A realistic ratio of α-helix to β-sheet content is achieved by mimicking a nearest-neighbor dipole interaction. We tune the model in order to fold helical proteins while systematically comparing the structure with NMR data. Very good agreement is achieved for proteins that have simple tertiary structures. We further probe the effects of cooperativity between amino acids by looking at peptide aggregation, where hydrophobic peptide fragments cooperatively form large-scale β-sheet structures. The model is able to reproduce features from atomistic simulations on a qualitative basis.

  7. Efficient Topology-aware Coarse Graining for Synchronization in Directed Networks

    Zeng, An

    2010-01-01

    Coarse graining model is a promising way to analyze and visualize large-scale networks. The coarse-grained networks are required to preserve the same statistical properties as well as the dynamic behaviors as the initial networks. Some methods have been proposed and found effective in undirected networks, while the study on coarse graining in directed networks lacks of consideration. In this paper, we proposed a Topology-aware Coarse Graining (TCG) method to coarse grain the directed networks. Performing the linear stability analysis of synchronization and numerical simulation of the Kuramoto model on four kinds of directed networks, including tree-like networks and variants of Barab\\'{a}si-Albert networks, Watts-Strogatz networks and Erd\\"{o}s-R\\'{e}nyi networks, we find our method can effectively preserve the network synchronizability.

  8. Application of phased array techniques to coarse grain components inspection

    Ultrasonic inspection of cast stainless steel components from primary and auxiliary cooling circuits of 'French Nuclear Power Plant has to face with major difficulties due to the coarse grained structure of these materials. Attenuation losses and structural noise are encountered, which limits the performances of defect detection ability, mostly in terms of degraded signal-to-noise ratio and poor sensitivity. To overcome such problems, theoretical and experimental studies have been achieved at the French Atomic Energy Commission, with support from the French Institute for Radiological Protection and Nuclear Safety. Experimental studies have been performed over stainless steel specimen of known coarse structure (equi-axial grains and/or elongated grains), containing artificial reflectors (cylindrical holes and electro-eroded surface breaking notches). Those mock-ups have been inspected using contact probes of different array designs (linear or matrix splitting), and using pulse echo or dual-element techniques. Such arrays allow to control the ultrasonic beam so as to investigate different inspection angles and focusing depths. Experiments were carried out using oblique longitudinal waves, using delay laws computed by a specific model, taking account of acoustical and geometrical properties of the probes and the inspected component. In addition, specific reconstruction techniques have been investigated to enhance the signal-to-noise ratio as well as spatial resolution. These techniques are based on beam-forming summation and multi-angle inspections. Experimental results show that such techniques allow to reduce the speckle noise and to optimise the beam resolution. Those increased performances allow to detect and to size small planar defects located at the inner wall of a thick specimen, using corner and tip diffraction echoes. (authors)

  9. STOCK: Structure mapper and online coarse-graining kit for molecular simulations

    We present a web toolkit STructure mapper and Online Coarse-graining Kit for setting up coarse-grained molecular simulations. The kit consists of two tools: structure mapping and Boltzmann inversion tools. The aim of the first tool is to define a molecular mapping from high, e.g. all-atom, to low, i.e. coarse-grained, resolution. Using a graphical user interface it generates input files, which are compatible with standard coarse-graining packages, e.g. VOTCA and DLCGMAP. Our second tool generates effective potentials for coarse-grained simulations preserving the structural properties, e.g. radial distribution functions, of the underlying higher resolution model. The required distribution functions can be provided by any simulation package. Simulations are performed on a local machine and only the distributions are uploaded to the server. The applicability of the toolkit is validated by mapping atomistic pentane and polyalanine molecules to a coarse-grained representation. Effective potentials are derived for systems of TIP3P (transferable intermolecular potential 3 point) water molecules and salt solution. The presented coarse-graining web toolkit is available at http://stock.cmm.ki.si

  10. Biological and synthetic membranes: What can be learned from a coarse-grained description?

    We discuss the role coarse-grained models play in the investigation of the structure and thermodynamics of bilayer membranes, and we place them in the context of alternative approaches. Because they reduce the degrees of freedom and employ simple and soft effective potentials, coarse-grained models can provide rather direct insight into collective phenomena in membranes on large time and length scales. We present a summary of recent progress in this rapidly evolving field, and pay special attention to model development and computational techniques. Applications of coarse-grained models to changes of the membrane topology are illustrated with studies of membrane fusion utilizing simulations and self-consistent field theory

  11. Coarse graining the distribution function of cold dark matter - II

    Henriksen, R. N.

    2004-12-01

    We study analytically the coarse- and fine-grained distribution function (DF) established by the self-similar infall of collisionless matter. We find this function explicitly for isotropic and spherically symmetric systems in terms of cosmological initial conditions. The coarse-grained function is structureless and steady but the familiar phase-space sheet substructure is recovered in the fine-grained limit. By breaking the self-similarity of the halo infall we are able to argue for a central density flattening. In addition there will be an edge steepening. The best-fitting analytic density function is likely to be provided by a high-order polytrope fit smoothly to an outer power law of index -3 for isolated systems. There may be a transition to a -4 power law in the outer regions of tidally truncated systems. As we find that the central flattening is progressive in time, dynamically young systems such as galaxy clusters may well possess a Navarro, Frenk and White type density profile, while primordial dwarf galaxies, for example, are expected to have cores. This progressive flattening is expected to end either in the non-singular isothermal sphere, or in the non-singular metastable polytropic cores; as the DFs associated with each of these arise naturally in the bulk halo during the infall. We suggest, based on previous studies of the evolution of de-stabilized polytropes, that a collisionless system may pass through a family of polytropes of increasing order, finally approaching the limit of the non-singular isothermal sphere, if the `violent' collective relaxation is frequently re-excited by `merger' events. Thus central dominant (cD) galaxies, and indeed all bright galaxies that have grown in this fashion, should be in polytropic states. Our results suggest that no physics beyond that of wave-particle scattering is necessary to explain the nature of dark matter density profiles. However, this may be assisted by the scattering of particles from the centre of the

  12. Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion

    Moore, Timothy C; McCabe, Clare

    2015-01-01

    A coarse-grained water model is developed using multistate iterative Boltzmann inversion. Following previous work, the k-means algorithm is used to dynamically map multiple water molecules to a single coarse-grained bead, allowing the use of structure-based coarse-graining methods. The model is derived to match the bulk and interfacial properties of liquid water and improves upon previous work that used single state iterative Boltzmann inversion. The model accurately reproduces the density and structural correlations of water at 305 K and 1.0 atm, stability of a liquid droplet at 305 K, and shows little tendency to crystallize at physiological conditions. This work also illustrates several advantages of using multistate iterative Boltzmann inversion for deriving generally applicable coarse-grained forcefields.

  13. Atomistic description of binary lanthanoid salt solutions: A coarse-graining approach

    The experimental difficulties inherent to the solution chemistry of actinoids and lanthanoids have led to the use of a wide variety of models, from the microscopic to the macroscopic scale, in an attempt to represent their solution properties. Molecular dynamics (MD) simulations, with explicit solvents, have been successfully used to describe the structural characteristics, but the limits on the accessible length and time scales do not allow for an equivalent description of the macroscopic properties. In this study, we propose a multi-scale approach, based on MD simulation results, to study the thermodynamic and structural properties of a series of lanthanoid-chloride aqueous solutions. An inversion procedure, based on the approximate hypernetted chain (HNC) closure and the Stillinger-Lovett sum rules for ionic liquids, is used to obtain the effective ion-ion potentials from MD-generated radial distribution functions (RDF). Implicit solvent Monte Carlo (MC) simulations are then performed to compute the osmotic coefficients of the salt solutions. This coarse-grained strategy provides accurate effective pair potentials for the lanthanoid salts, derived from an atomic model. The method presented here is an attempt to bridge the gap between MD and the thermodynamic properties of solutions that are experimentally measured. (authors)

  14. Biological and synthetic membranes: What can be learned from a coarse-grained description?

    Mueller, Marcus; Katsov, Kirill; Schick, Michael

    2006-01-01

    We discuss the role coarse-grained models play in the investigation of the structure and thermodynamics of bilayer membranes, and we place them in the context of alternative approaches. Because they reduce the degrees of freedom and employ simple and soft effective potentials, coarse-grained models can provide rather direct insight into collective phenomena in membranes on large time and length scales. We present a summary of recent progress in this rapidly evolving field, and pay special att...

  15. Effect of concentration and velocity on conveying of coarse grained mixtures in pipe

    Vlasák, Pavel; Chára, Zdeněk; Konfršt, Jiří; Krupička, Jan

    Vol. 24. Busan : BEXCO, 2014, s. 66-71. ISBN 978-1-880653-91-3. ISSN 1098-6189. [The 24th international ocean and polar engineering conference. Busan (KR), 15.06.2014-20.06.2014] R&D Projects: GA ČR GAP105/10/1574 Institutional support: RVO:67985874 Keywords : mixture velocity * particle-water mixtures * coarse-grained mixtures * hydraulic conveying * coarse-grained slurry * pressure drops * pipe inclination * concentration distribution Subject RIV: BK - Fluid Dynamics

  16. Effect of concentration and velocity on conveying of coarse grained mixtures in pipe

    Vlasák, Pavel; Chára, Zdeněk; Konfršt, Jiří; Krupička, Jan

    Vol. 24. Busan: BEXCO, 2014, s. 66-71. ISBN 978-1-880653-91-3. ISSN 1098-6189. [The 24th international ocean and polar engineering conference. Busan (KR), 15.06.2014-20.06.2014] R&D Projects: GA ČR GAP105/10/1574 Institutional support: RVO:67985874 Keywords : mixture velocity * particle-water mixtures * coarse-grained mixtures * hydraulic conveying * coarse-grained slurry * pressure drops * pipe inclination * concentration distribution Subject RIV: BK - Fluid Dynamics

  17. Systematic and Simulation-Free Coarse-Graining of Polymer Melts using Soft Potentials

    Yang, Delian; Wang, Qiang

    2014-03-01

    Full atomistic simulations of multi-chain systems are not feasible at present due to their formidable computational requirements. Molecular simulations with coarse-grained models have to be used instead, where each segment represents, for example, the center-of-mass of a group of atoms or real monomers. While atoms interact with hard excluded-volume interactions (e.g., the Lennard-Jones potential) and cannot overlap, the coarse-grained segments can certainly overlap and should therefore interact with soft potentials that allow complete particle overlapping. Coarse-grained models, however, reduce the chain conformational entropy, which plays an essential role in the behavior of polymeric systems. In this work, we use integral-equation theories, instead of molecular simulations, to perform both the structure-based and relative-entropy-based coarse-graining of homopolymer melts, and systematically examine how the coarse-grained soft potential varies with N (the number of segments on each chain) and how well the coarse-grained models reproduce both the structural and thermodynamic properties of the original system. This provides us with a quantitative basis for choosing small N-values that can still capture the chain conformational entropy, a characteristics of polymers.

  18. Constructing Optimal Coarse-Grained Sites of Huge Biomolecules by Fluctuation Maximization.

    Li, Min; Zhang, John Zenghui; Xia, Fei

    2016-04-12

    Coarse-grained (CG) models are valuable tools for the study of functions of large biomolecules on large length and time scales. The definition of CG representations for huge biomolecules is always a formidable challenge. In this work, we propose a new method called fluctuation maximization coarse-graining (FM-CG) to construct the CG sites of biomolecules. The defined residual in FM-CG converges to a maximal value as the number of CG sites increases, allowing an optimal CG model to be rigorously defined on the basis of the maximum. More importantly, we developed a robust algorithm called stepwise local iterative optimization (SLIO) to accelerate the process of coarse-graining large biomolecules. By means of the efficient SLIO algorithm, the computational cost of coarse-graining large biomolecules is reduced to within the time scale of seconds, which is far lower than that of conventional simulated annealing. The coarse-graining of two huge systems, chaperonin GroEL and lengsin, indicates that our new methods can coarse-grain huge biomolecular systems with up to 10 000 residues within the time scale of minutes. The further parametrization of CG sites derived from FM-CG allows us to construct the corresponding CG models for studies of the functions of huge biomolecular systems. PMID:26930392

  19. Coarse-graining using the relative entropy and simplex-based optimization methods in VOTCA

    Rühle, Victor; Jochum, Mara; Koschke, Konstantin; Aluru, N. R.; Kremer, Kurt; Mashayak, S. Y.; Junghans, Christoph

    2014-03-01

    Coarse-grained (CG) simulations are an important tool to investigate systems on larger time and length scales. Several methods for systematic coarse-graining were developed, varying in complexity and the property of interest. Thus, the question arises which method best suits a specific class of system and desired application. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides a uniform platform for coarse-graining methods and allows for their direct comparison. We present recent advances of VOTCA, namely the implementation of the relative entropy method and downhill simplex optimization for coarse-graining. The methods are illustrated by coarse-graining SPC/E bulk water and a water-methanol mixture. Both CG models reproduce the pair distributions accurately. SYM is supported by AFOSR under grant 11157642 and by NSF under grant 1264282. CJ was supported in part by the NSF PHY11-25915 at KITP. K. Koschke acknowledges funding by the Nestle Research Center.

  20. YUP: A Molecular Simulation Program for Coarse-Grained and Multi-Scaled Models.

    Tan, Robert K Z; Petrov, Anton S; Harvey, Stephen C

    2006-05-01

    Coarse-grained models can be very different from all-atom models and are highly varied. Each class of model is assembled very differently and some models need customized versions of the standard molecular mechanics methods. The most flexible way to meet these diverse needs is to provide access to internal data structures and a programming language to manipulate these structures. We have created YUP, a general-purpose program for coarse-grained and multi-scaled models. YUP extends the Python programming language by adding new data types. We have then used the extended language to implement three classes of coarse-grained models. The coarse-grained RNA model type is an unusual non-linear polymer and the assembly was easily handled with a simple program. The molecular dynamics algorithm had to be extended for a coarse-grained DNA model so that it could detect a failure that is invisible to a standard implementation. A third model type took advantage of access to the force field to simulate the packing of DNA in viral capsid. We find that objects are easy to modify, extend and redeploy. Thus, new classes of coarse-grained models can be implemented easily. PMID:22844233

  1. Hybrid Atomistic and Coarse-Grained Molecular Dynamics Simulations of Polyethylene Glycol (PEG) in Explicit Water.

    Stanzione, Francesca; Jayaraman, Arthi

    2016-05-01

    In-silico design of polymeric biomaterials requires molecular dynamics (MD) simulations that retain essential atomistic/molecular details (e.g., explicit water around the biofunctional macromolecule) while simultaneously achieving large length and time scales pertinent to macroscale function. Such large-scale atomistically detailed macromolecular MD simulations with explicit solvent representation are computationally expensive. One way to overcome this limitation is to use an adaptive resolution scheme (AdResS) in which the explicit solvent molecules dynamically adopt either atomistic or coarse-grained resolution depending on their location (e.g., near or far from the macromolecule) in the system. In this study we present the feasibility and the limitations of AdResS methodology for studying polyethylene glycol (PEG) in adaptive resolution water, for varying PEG length and architecture. We first validate the AdResS methodology for such systems, by comparing PEG and solvent structure with that from all-atom simulations. We elucidate the role of the atomistic zone size and the need for calculating thermodynamic force correction within this AdResS approach to correctly reproduce the structure of PEG and water. Lastly, by varying the PEG length and architecture, we study the hydration of PEG, and the effect of PEG architectures on the structural properties of water. Changing the architecture of PEG from linear to multiarm star, we observe reduction in the solvent accessible surface area of the PEG, and an increase in the order of water molecules in the hydration shells. PMID:27108869

  2. A coarse-grained model with implicit salt for RNAs: predicting 3D structure, stability and salt effect

    Shi, Ya-Zhou; Wu, Yuan-Yan; Tan, Zhi-Jie

    2014-01-01

    To bridge the gap between the sequences and 3-dimensional (3D) structures of RNAs, some computational models have been proposed for predicting RNA 3D structures. However, the existed models seldom consider the conditions departing from the room/body temperature and high salt (1M NaCl), and thus generally hardly predict the thermodynamics and salt effect. In this study, we propose a coarse-grained model with implicit salt for RNAs to predict 3D structures, stability and salt effect. Combined with Monte Carlo simulated annealing algorithm and a coarse-grained force field, the model folds 46 tested RNAs (less than or equal to 45 nt) including pseudoknots into their native-like structures from their sequences, with an overall mean RMSD of 3.5 {\\AA} and an overall minimum RMSD of 1.9 {\\AA} from the experimental structures. For 30 RNA hairpins, the present model also gives the reliable predictions for the stability and salt effect with the mean deviation ~ 1.0 degrees Celsius of melting temperatures, as compared wi...

  3. On adaptive Markov chain Monte Carlo algorithms

    Atchadé, Yves F.; Rosenthal, Jeffrey S.

    2005-01-01

    We look at adaptive Markov chain Monte Carlo algorithms that generate stochastic processes based on sequences of transition kernels, where each transition kernel is allowed to depend on the history of the process. We show under certain conditions that the stochastic process generated is ergodic, with appropriate stationary distribution. We use this result to analyse an adaptive version of the random walk Metropolis algorithm where the scale parameter σ is sequentially adapted using a Robbins-...

  4. Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles

    Hong, Bingbing

    2012-01-01

    Coarse-grained models of poly(ethylene oxide) oligomer-grafted nanoparticles are established by matching their structural distribution functions to atomistic simulation data. Coarse-grained force fields for bulk oligomer chains show excellent transferability with respect to chain lengths and temperature, but structure and dynamics of grafted nanoparticle systems exhibit a strong dependence on the core-core interactions. This leads to poor transferability of the core potential to conditions different from the state point at which the potential was optimized. Remarkably, coarse graining of grafted nanoparticles can either accelerate or slowdown the core motions, depending on the length of the grafted chains. This stands in sharp contrast to linear polymer systems, for which coarse graining always accelerates the dynamics. Diffusivity data suggest that the grafting topology is one cause of slower motions of the cores for short-chain oligomer-grafted nanoparticles; an estimation based on transition-state theory shows the coarse-grained core-core potential also has a slowing-down effect on the nanoparticle organic hybrid materials motions; both effects diminish as grafted chains become longer. © 2012 American Institute of Physics.

  5. Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model.

    Ferreiro-Rangel, Carlos A; Gelb, Lev D

    2015-07-01

    Simulations of a flexible coarse-grained model are used to study silica aerogels. This model, introduced in a previous study (J. Phys. Chem. C 2007, 111, 15792), consists of spherical particles which interact through weak nonbonded forces and strong interparticle bonds that may form and break during the simulations. Small-deformation simulations are used to determine the elastic moduli of a wide range of material models, and large-deformation simulations are used to probe structural evolution and plastic deformation. Uniaxial deformation at constant transverse pressure is simulated using two methods: a hybrid Monte Carlo approach combining molecular dynamics for the motion of individual particles and stochastic moves for transverse stress equilibration, and isothermal molecular dynamics simulations at fixed Poisson ratio. Reasonable agreement on elastic moduli is obtained except at very low densities. The model aerogels exhibit Poisson ratios between 0.17 and 0.24, with higher-density gels clustered around 0.20, and Young's moduli that vary with aerogel density according to a power-law dependence with an exponent near 3.0. These results are in agreement with reported experimental values. The models are shown to satisfy the expected homogeneous isotropic linear-elastic relationship between bulk and Young's moduli at higher densities, but there are systematic deviations at the lowest densities. Simulations of large compressive and tensile strains indicate that these materials display a ductile-to-brittle transition as the density is increased, and that the tensile strength varies with density according to a power law, with an exponent in reasonable agreement with experiment. Auxetic behavior is observed at large tensile strains in some models. Finally, at maximum tensile stress very few broken bonds are found in the materials, in accord with the theory that only a small fraction of the material structure is actually load-bearing. PMID:26039801

  6. The geometry of generalized force matching in coarse-graining and related information metrics

    Kalligiannaki, Evangelia; Katsoulakis, Markos A; Plechac, Petr

    2015-01-01

    Using the probabilistic language of conditional expectations we reformulate the force matching method for coarse-graining of molecular systems as a projection on spaces of coarse observables. A practical outcome of this probabilistic description is the link of the force matching method with thermodynamic integration. This connection provides a way to systematically construct a local mean force in order to optimally approximate the potential of mean force through force matching. We introduce a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (e.g., reaction coordinates, end-to-end length of chains). Furthermore, we study the equivalence of force matching with relative entropy minimization which we derive for general non-linear coarse graining maps. We present in detail the generalized force matching condition through applications to specific examples in molecular syst...

  7. A unified data representation theory for network visualization, ordering and coarse-graining

    Kovács, István A; Csermely, Peter

    2014-01-01

    Representation of large data sets became a key question of many scientific disciplines in the last decade. Several approaches for network visualization, data ordering and coarse-graining accomplished this goal. However, there was no underlying theoretical framework linking these problems. Here we show an elegant, information theoretic data representation approach as a unified solution of network visualization, data ordering and coarse-graining. The optimal representation is the hardest to distinguish from the original data matrix, measured by the relative entropy. The representation of network nodes as probability distributions provides an efficient visualization method and, in one dimension, an ordering of network nodes and edges. Coarse-grained representations of the input network enable both efficient data compression and hierarchical visualization to achieve high quality representations of larger data sets. Our unified data representation theory will help the analysis of huge data sets in science, by reve...

  8. Systematic coarse graining flowing polymer melts: thermodynamically guided simulations and resulting constitutive model.

    Iig, Patrick

    2011-01-01

    Complex fluids, such as polymers, colloids, liquid-crystals etc., show intriguing viscoelastic properties, due to the complicated interplay between flow-induced structure formation and dynamical behavior. Starting from microscopic models of complex fluids, a systematic coarse-graining method is presented that allows us to derive closed-form and thermodynamically consistent constitutive equations for such fluids. Essential ingredients of the proposed approach are thermodynamically guided simulations within a consistent coarse-graining scheme. In addition to this new type of multiscale simulations, we reconstruct the building blocks that constitute the thermodynamically consistent coarse-grained model. We illustrate the method for low-molecular polymer melts, which are subject to different imposed flow fields like planar shear and different elongational flows. The constitutive equation for general flow conditions we obtain shows rheological behavior including shear thinning, normal stress differences, and elongational viscosities in good agreement with reference results. PMID:21678766

  9. Coarse-graining the dynamics of network evolution: the rise and fall of a networked society

    We explore a systematic approach to studying the dynamics of evolving networks at a coarse-grained, system level. We emphasize the importance of finding good observables (network properties) in terms of which coarse-grained models can be developed. We illustrate our approach through a particular social network model: the ‘rise and fall’ of a networked society (Marsili M et al 2004 Proc. Natl Acad. Sci. USA 101 1439). We implement our low-dimensional description computationally using the equation-free approach and show how it can be used to (i) accelerate simulations and (ii) extract system-level stability/bifurcation information from the detailed dynamic model. We discuss other system-level tasks that can be enabled through such a computer-assisted coarse-graining approach. (paper)

  10. Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

    Yang, Delian; Wang, Qiang

    2015-02-01

    We propose a systematic and simulation-free strategy for coarse graining of homopolymer melts, where each chain of Nm monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the center-of-mass of its monomers. We use integral-equation theories suitable for the study of equilibrium properties of polymers, instead of many-chain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarse-grained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulation-free strategy is much faster than those using many-chain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate N-values. It also avoids the problems caused by finite-size effects and statistical uncertainties in many-chain simulations. Taking the simple hard-core Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structure-based coarse graining, which is quite general and versatile, and compare in detail the various integral-equation theories and closures for coarse graining. Our numerical results show that the effective CG potentials for various N and closures can be collapsed approximately onto the same curve, and that structure-based coarse graining cannot give thermodynamic consistency between original and CG systems at any N < Nm.

  11. Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

    We propose a systematic and simulation-free strategy for coarse graining of homopolymer melts, where each chain of Nm monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the center-of-mass of its monomers. We use integral-equation theories suitable for the study of equilibrium properties of polymers, instead of many-chain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarse-grained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulation-free strategy is much faster than those using many-chain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate N-values. It also avoids the problems caused by finite-size effects and statistical uncertainties in many-chain simulations. Taking the simple hard-core Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structure-based coarse graining, which is quite general and versatile, and compare in detail the various integral-equation theories and closures for coarse graining. Our numerical results show that the effective CG potentials for various N and closures can be collapsed approximately onto the same curve, and that structure-based coarse graining cannot give thermodynamic consistency between original and CG systems at any N < Nm

  12. Effect of coarse-grain contents on strength and fracture toughness of fine-grained graphite

    Takahashi, Tsuneo; Ishihara, Masahiro; Baba, Shinichi; Hayashi, Kimio [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment; Arai, Taketoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Konishi, Takashi [Toyo Tanso Co. Ltd., Osaka (Japan)

    2001-03-01

    To investigate the effect of the coarse-grain content on strength and fracture toughness of fine-grained graphite, bending and fracture toughness tests were conducted for specimens with different contents of coarse-grains. In the study the standard specimen was made of fine-grained isotropic graphite (IG-11) with a mean grain size of 20 {mu}m, and two kinds of different grain size specimens were prepared by 20 and 40% mixing of coarse-grains with a mean grain size of 125 {mu}m. The bending test revealed a strength increase for the 40% specimen with a small deviation compared with that for the standard specimen. As for the fracture toughness, two kinds of fracture toughnesses were investigated on the basis of the crack initiation load and the maximum applied load. The initiation load based fracture toughness for the 20% and 40% specimens was higher than that for the standard one; however, the difference for the 20% and 40% specimens was not observed clearly. These results suggest that the fracture toughness tends to saturate at a relatively low coarse-grain content, which is below 20% in the present study. On the other hand, the maximum load based fracture toughness increased with increasing coarse-grain content; thus the difference with different coarse-grain contents was observed. Moreover, the present authors applied a probabilistic strength model to the bending test results, using the pore size distributions obtained by image analysis of microstructures observed by optical microscopy. The model had been proposed by Burchell under uniaxial stress conditions, in consideration of pore size distributions. The prediction by the present model indicated a good correlation with the experimental results. (author)

  13. Effect of coarse-grain contents on strength and fracture toughness of fine-grained graphite

    To investigate the effect of the coarse-grain content on strength and fracture toughness of fine-grained graphite, bending and fracture toughness tests were conducted for specimens with different contents of coarse-grains. In the study the standard specimen was made of fine-grained isotropic graphite (IG-11) with a mean grain size of 20 μm, and two kinds of different grain size specimens were prepared by 20 and 40% mixing of coarse-grains with a mean grain size of 125 μm. The bending test revealed a strength increase for the 40% specimen with a small deviation compared with that for the standard specimen. As for the fracture toughness, two kinds of fracture toughnesses were investigated on the basis of the crack initiation load and the maximum applied load. The initiation load based fracture toughness for the 20% and 40% specimens was higher than that for the standard one; however, the difference for the 20% and 40% specimens was not observed clearly. These results suggest that the fracture toughness tends to saturate at a relatively low coarse-grain content, which is below 20% in the present study. On the other hand, the maximum load based fracture toughness increased with increasing coarse-grain content; thus the difference with different coarse-grain contents was observed. Moreover, the present authors applied a probabilistic strength model to the bending test results, using the pore size distributions obtained by image analysis of microstructures observed by optical microscopy. The model had been proposed by Burchell under uniaxial stress conditions, in consideration of pore size distributions. The prediction by the present model indicated a good correlation with the experimental results. (author)

  14. Coevolution Based Adaptive Monte Carlo Localization (CEAMCL)

    Luo Ronghua; Hong Bingrong

    2004-01-01

    An adaptive Monte Carlo localization algorithm based on coevolution mechanism of ecological species is proposed. Samples are clustered into species, each of which represents a hypothesis of the robot's pose. Since the coevolution between the species ensures that the multiple distinct hypotheses can be tracked stably, the problem of premature convergence when using MCL in highly symmetric environments can be solved. And the sample size can be adjusted adaptively over time according to the unce...

  15. Knowledge-based instantiation of full atomic detail into coarse-grain RNA 3D structural models

    Jonikas, Magdalena A; RADMER, RANDALL J.; Altman, Russ B

    2009-01-01

    Motivation: The recent development of methods for modeling RNA 3D structures using coarse-grain approaches creates a need to bridge low- and high-resolution modeling methods. Although they contain topological information, coarse-grain models lack atomic detail, which limits their utility for some applications. Results: We have developed a method for adding full atomic detail to coarse-grain models of RNA 3D structures. Our method [Coarse to Atomic (C2A)] uses geometries observed in known RNA ...

  16. A Generic Force Field for Protein Coarse-Grained Molecular Dynamics Simulation

    Xicheng Wang; Honglin Li; Fang Bai; Junfeng Gu

    2012-01-01

    Coarse-grained (CG) force fields have become promising tools for studies of protein behavior, but the balance of speed and accuracy is still a challenge in the research of protein coarse graining methodology. In this work, 20 CG beads have been designed based on the structures of amino acid residues, with which an amino acid can be represented by one or two beads, and a CG solvent model with five water molecules was adopted to ensure the consistence with the protein CG beads. The internal int...

  17. Formational Mechanisms and Morphology of Windblown Coarse-Grained Sand Ripples at White Sands, New Mexico

    Glade, R.; Jerolmack, D. J.; Pelletier, J. D.

    2014-12-01

    Coarse-grained ripples, also known as "megaripples," are large sand ripples found in both aeolian and aquatic environments on Earth, and are common on Mars. The formation and morphology of coarse-grained ripples are not as well understood as more common splash ripples. Current understanding suggests that formative wind speeds are above the saltation threshold for the fine grains, but below this threshold for coarse grains found on the crests, such that they creep. Based on this idea, we hypothesize that wind speeds above this coarse-grain saltation threshold will destroy the ripples. We further hypothesize that these ripples do not have an equilibrium size; rather, their size is related to the persistence of formative winds in a given direction. To test this model, we studied windblown coarse-grained ripples in White Sands, New Mexico. Terrestrial LiDAR was used to obtain high resolution ripple morphology and migration over a three month period. Wind velocity profiles and concurrent saltating grain size data were collected during a wind storm to directly relate modes of transport to particle size and wind stress. These local data were used to calibrate wind records from a nearby meteorological station to estimate local fluid stress using a long-term record. LiDAR data indicate that these ripples were destroyed and reoriented between March and June 2013, while the wind record shows that the coarse-grain saltation threshold was indeed exceeded during this time. Morphological analysis indicates that the lee slope of these ripples is set by saltation impact - similar to splash ripples - but that height, wavelength and stoss slope are not related to instantaneous transport conditions. The historical wind record also shows that the range of wind directions decreases rapidly with increasing speed, restricting strong winds to a narrow range of direction. From these results we explore the idea that coarse-grained ripples are typically larger and less frequently destroyed

  18. Competition of Two Types of Correlations in Coarse-Grained Natural Written Texts

    Melnyk, S S; Yampolskii, V A; Golick, V A

    2004-01-01

    A theory of additive Markov chains with long-range memory is used for a description of correlation properties of literary texts. The coarse-grained naturally written texts are shown to be strongly correlated sequences that possess antipersistent properties at small distances (in the region of grammatical rules action, $L 300$). For some concrete examples of literary texts, a memory function is constructed and its power-law behavior is revealed at long distances. This behavior is shown to be a cause for self-similarity of coarse-grained texts with respect to the decimation procedure.

  19. Coevolution Based Adaptive Monte Carlo Localization (CEAMCL

    Luo Ronghua

    2008-11-01

    Full Text Available An adaptive Monte Carlo localization algorithm based on coevolution mechanism of ecological species is proposed. Samples are clustered into species, each of which represents a hypothesis of the robot's pose. Since the coevolution between the species ensures that the multiple distinct hypotheses can be tracked stably, the problem of premature convergence when using MCL in highly symmetric environments can be solved. And the sample size can be adjusted adaptively over time according to the uncertainty of the robot's pose by using the population growth model. In addition, by using the crossover and mutation operators in evolutionary computation, intra-species evolution can drive the samples move towards the regions where the desired posterior density is large. So a small size of samples can represent the desired density well enough to make precise localization. The new algorithm is termed coevolution based adaptive Monte Carlo localization (CEAMCL. Experiments have been carried out to prove the efficiency of the new localization algorithm.

  20. Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

    Rossi, G.; Monticelli, L.; Puisto, S. R.;

    2011-01-01

    parameterization. We refine the MARTINI procedure by including one additional target property related to the structure of the polymer, namely the radius of gyration. The force-field optimization is mainly based on experimental data. We test our procedure on polystyrene, a standard benchmark for coarse-grained (CG...

  1. DNA Self-Assembly and Computation Studied with a Coarse-grained Dynamic Bonded Model

    Svaneborg, Carsten; Fellermann, Harold; Rasmussen, Steen

    2012-01-01

    We utilize a coarse-grained directional dynamic bonding DNA model [C. Svaneborg, Comp. Phys. Comm. (In Press DOI:10.1016/j.cpc.2012.03.005)] to study DNA self-assembly and DNA computation. In our DNA model, a single nucleotide is represented by a single interaction site, and complementary sites can...

  2. Diffusion-Based Coarse Graining in Hybrid Continuum--Discrete Solvers: Applications in CFD--DEM

    Sun, Rui

    2014-01-01

    In this work, a coarse graining method previously proposed by the authors based on solving diffusion equations is applied to CFD--DEM simulations, where coarse graining is used to obtain solid volume fraction, particle phase velocity, and fluid--particle interaction forces. By examining the conservation requirements, the variables to solve diffusion equations for in CFD--DEM simulations are identified. The algorithm is then implemented to a CFD--DEM solver based on OpenFOAM and LAMMPS, the former being a general-purpose, three-dimensional CFD solver based on unstructured meshes. Numerical simulations are performed for a fluidized bed by using the CFD--DEM solver with the diffusion-based coarse graining algorithm. Converged results are obtained on successively refined meshes, even for meshes with cell sizes comparable to or smaller than the particle diameter. This is a critical advantage of the proposed method over many existing coarse graining methods, and would be particularly valuable when small cells are r...

  3. Free-energy coarse-grained potential for C{sub 60}

    Edmunds, D. M., E-mail: david.edmunds09@imperial.ac.uk; Tangney, P.; Vvedensky, D. D.; Foulkes, W. M. C. [Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom)

    2015-10-28

    We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C{sub 60}. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures.

  4. Path-space variational inference for non-equilibrium coarse-grained systems

    Harmandaris, Vagelis; Kalligiannaki, Evangelia; Katsoulakis, Markos; Plecháč, Petr

    2016-06-01

    In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirely data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.

  5. Coarse-grained molecular dynamics simulations of nanopatterning with multivalent inks

    Cieplak, Marek; Thompson, Damien

    2008-06-01

    A coarse-grained molecular dynamics (MD) model is developed to study the multivalent, or multisite, binding of small functionalized dendrimer molecules to β-cyclodextrin-terminated self-assembled monolayers, the so-called ``molecular printboards'' used to print ``ink'' molecules on surfaces with a high degree of positional control and specificity. Some current and future bionanotechnology applications are in the creation of nanoparticle assemblies, directed protein assembly, platforms for biosensing, and cell:surface attachment. The coarse-grained model allows us to probe up to microsecond timescales and model ink diffusion, crucial for the application of the printboard in, for example, medical diagnostics. Recent all-atom MD simulations identified and quantified the molecular strain limiting the stability of nanopatterns created with small dendrimer inks, and explained the different patterns obtained experimentally with different dendrimer inks. In the present work, the all-atom simulations are ``scaled up'' to longer timescales via coarse graining, without incurring significant additional computational expense, and, crucially, without significant loss in atom-scale detail, the coarse-grained MD simulations yielding properties similar to those obtained from the all-atom simulations. The anchoring of the ink molecules to the monolayer is of multivalent nature and the degree of multivalency shows a sharp dependence on temperature, control of temperature thus providing a further operational ``switch'' for directed molecular assembly. The computational protocol developed can, in principle, be extended to model any multivalent assembly, for example, virus-cell complexation.

  6. Chemically transferable coarse-grained potentials from conditional reversible work calculations.

    Brini, E; van der Vegt, N F A

    2012-10-21

    The representability and transferability of effective pair potentials used in multiscale simulations of soft matter systems is ill understood. In this paper, we study liquid state systems composed of n-alkanes, the coarse-grained (CG) potential of which may be assumed pairwise additive and has been obtained using the conditional reversible work (CRW) method. The CRW method is a free-energy-based coarse-graining procedure, which, by means of performing the coarse graining at pair level, rigorously provides a pair potential that describes the interaction free energy between two mapped atom groups (beads) embedded in their respective chemical environments. The pairwise nature of the interactions combined with their dependence on the chemically bonded environment makes CRW potentials ideally suited in studies of chemical transferability. We report CRW potentials for hexane using a mapping scheme that merges two heavy atoms in one CG bead. It is shown that the model is chemically and thermodynamically transferable to alkanes of different chain lengths in the liquid phase at temperatures between the melting and the boiling point under atmospheric (1 atm) pressure conditions. It is further shown that CRW-CG potentials may be readily obtained from a single simulation of the liquid state using the free energy perturbation method, thereby providing a fast and versatile molecular coarse graining method for aliphatic molecules. PMID:23083154

  7. Molecular Dynamics Simulation of Coarse-Grain Model of Silicon Functionalized Graphene

    Hui Zhixin

    2015-01-01

    Full Text Available The electronic transport, the storage capacity and the service life of the anode material for lithium ion batteries will be reduced seriously in the event of the material layering or cracking, so the anode material must have strong mechanical reliability. Firstly, in view of the traditional molecular dynamics (MD limited by the geometric scales of the model of Silicon functionalized graphenen (SFG as lithium ion batteries anode material, some full atomic models of SFG were established using Tersoff potential and Lennard-Jones potential, and used to calculate the modulus and the adhesion properties. What’s more, the assertion of mechanical equilibrium condition and energy conservation between full atomic and coarse-grain models through elastic strain energy were enforced to arrive at model parameters. The model of SFG coarse-grain bead-spring elements and its system energy function were obtained via full atomic simulations. Finally, the validity of the SFG coarse-grain model was verified by comparing the tensile property of coarse-grain model with full atoms model.

  8. Coarse-grain model for internal energy excitation and dissociation of molecular nitrogen

    Graphical abstract: A rovibrational collisional coarse-grain model allows to reduce a detailed mechanism for the internal energy excitation and dissociation processes behind a strong shockwave in nitrogen. Highlights: ► A rovibrational coarse-grain model is developed for nitrogen. ► In this model, energy levels of an ab initio database are lumped into bins. ► Rate coefficients are averaged assuming a uniform distribution within each bin. ► The coarse-grain model is used to study a 1D strong shockwave. ► Relaxation and dissociation processes are accurately described using a few equations. - Abstract: A rovibrational collisional coarse-grain model has been developed to reduce a detailed mechanism for the internal energy excitation and dissociation processes behind a strong shockwave in a nitrogen flow. The rovibrational energy levels of the electronic ground state of the nitrogen molecule were lumped into a smaller number of bins. The reaction rate coefficients of an ab initio database developed at NASA Ames Research Center were averaged for each bin based on a uniform distribution of the energy levels within the bin. The results were obtained by coupling the Master equation for the reduced mechanism with a one-dimensional flow solver for conditions expected for reentry into Earth’s atmosphere at 10 km/s. The coarse-grain collisional model developed allow us to describe accurately the internal energy relaxation and dissociation processes based on a smaller number of equations, as opposed to existing reduced models assuming thermal equilibrium between the rotational and translational energy modes.

  9. Folding of small knotted proteins: Insights from a mean field coarse-grained model

    Najafi, Saeed; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)

    2015-12-28

    A small but relevant number of proteins whose native structure is known features nontrivial topology, i.e., they are knotted. Understanding the process of folding from a swollen unknotted state to the biologically relevant native conformation is, for these proteins, particularly difficult, due to their rate-limiting topological entanglement. To shed some light into this conundrum, we introduced a structure-based coarse-grained model of the protein, where the information about the folded conformation is encoded in bonded angular interactions only, which do not favor the formation of native contacts. A stochastic search scheme in parameter space is employed to identify a set of interactions that maximizes the probability to attain the knotted state. The optimal knotting pathways of the two smallest knotted proteins, obtained through this approach, are consistent with the results derived by means of coarse-grained as well as full atomistic simulations.

  10. Deformation nanotwins in coarse-grained aluminum alloy at ambient temperature and low strain rate

    Xu, Zhu; Li, Ning, E-mail: hslining@mail.hust.edu.cn; Jiang, Huawen; Liu, Lin

    2015-01-05

    In order to reveal the possible occurrence of deformation twins in coarse-grained aluminum/aluminum alloy at normal experimental conditions, a 5A02-O aluminum alloy with coarse grains was compressed quasi-statically to various plastic strains at ambient temperature, followed by high-resolution transmission electron analysis. The results revealed some long streaks produced by the thin plate-like structure with 2 atomic planes thick in the specimen undergoing a large strain, while under a relatively small plastic strain, the striped characteristics disappeared. The fast Fourier transform and theoretical analysis have shown that these long streaks are nanotwins, derived from the overlapping of stacking fault ribbons formed by Shockley partial dislocation on adjacent slip planes, which are triggered by the large plastic strain.

  11. Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.

    Turesson, Martin; Szparaga, Ryan; Ma, Ke; Woodward, Clifford E; Forsman, Jan

    2014-05-14

    A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF₄⁻, respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between charged surfaces are also presented. PMID:24718295

  12. Modeling sequence-specific polymers using anisotropic coarse-grained sites allows quantitative comparison with experiment

    Haxton, Thomas K; Zuckermann, Ronald N; Whitelam, Stephen

    2014-01-01

    Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale dynamic processes in biology and materials science, understanding the details of this supramolecular assembly process requires a modeling approach that captures behavior on a wide range of length and time scales, from those on which individual sidechains fluctuate to those on which assemblies of polymers evolve. Here we demonstrate that a new coarse-grained modeling approach is accurate and computationally efficient enough to do so. Our approach uses only a minimal number of coarse-grained sites, but retains independently fluctuating orientational degrees of freedom for each site. These orientational degrees of freedom allow us to accurately parameterize both bonded and nonbonded interactions, and to generate all-atom configurations with sufficient accuracy to perform atomic sca...

  13. Annealing behavior of coarse-grained titanium deformed by cold rolling

    This work describes the annealing behavior of coarse-grained titanium deformed by cold rolling. A longitudinal section of a high-purity coarse-grained titanium ingot obtained by double electron beam melting (EBM) was cold rolled to thickness reductions varying from 10 to 70%. Vacuum annealing was performed at 500, 700 and 800 deg. C for 1 h (α-phase field). Microstructural characterization was performed in both cold rolled and annealed specimens using light optical microscopy (LOM), scanning electron microscopy (SEM), electron backscattered diffraction (EBSD) and Vickers microhardness testing. Orientation effects associated with the coarse initial grain structure of oligocrystalline titanium were observed during annealing. In certain regions the microstructure of annealed titanium consists of alternating bands of recrystallized grains with local variations in grain size and texture and a few elongated areas marking the presence of individual grains softened by recovery

  14. Self assembly of peptides near or within membranes using coarse grained MD simulations

    Coarse grain modeling has recently emerged as an alternative to classical atomistic simulations in the study of spontaneous self assembly and structural organization of complex molecular systems. For surfactant and lipid systems, it was shown to allow, under appropriate conditions, in-silico self assembly of a variety of architectures. Recently, this approach has been extended to peptides for which force fields allowing self assembly of mixed peptides-lipid systems were proposed. Here we introduce elements of a coarse grained force field that accurately describe self assembly of hydrophobic cyclic peptides [Trp-Leu]4 and their reorganization within lipid membranes to form transmembrane channels in agreement with experiments. Extension to hydrophobic helical transmembrane, and amphipatic helical antimicrobial peptides show that the model is robust enough to constitute a building block for more complete and appropriate force field describing peptide interactions with membranes.

  15. Moving beyond Watson-Crick models of coarse grained DNA dynamics

    Linak, Margaret C.; Tourdot, Richard; Dorfman, Kevin D.

    2011-11-01

    DNA produces a wide range of structures in addition to the canonical B-form of double-stranded DNA. Some of these structures are stabilized by Hoogsteen bonds. We developed an experimentally parameterized, coarse-grained model that incorporates such bonds. The model reproduces many of the microscopic features of double-stranded DNA and captures the experimental melting curves for a number of short DNA hairpins, even when the open state forms complicated secondary structures. We demonstrate the utility of the model by simulating the folding of a thrombin aptamer, which contains G-quartets, and strand invasion during triplex formation. Our results highlight the importance of including Hoogsteen bonding in coarse-grained models of DNA.

  16. Turbulent channel flow simulations using a coarse-grained extension of the Lattice Boltzmann method

    Amati, G; Benzi, R; Amati, Giorgio; Succi, Sauro; Benzi, Roberto

    1996-01-01

    A coarse-grained version of the Lattice Boltzmann (LB) method is developed with the intent of enhancing its geometrical flexibility so as to be able to tackle a wider class of flows of engineering interest. To this purpose, the original uniform LB technique is combined with standard finite-volume techniques based upon a blend of piecewise constant and piecewise linear interpolation schemes. A series of validation tests for the three dimensional channel flow with one-dimensional (cross-channel) statistical behaviour are presented. The main conclusion is that, although the method does indeed mark a significant stride forward with respect to the original uniform LB scheme, better interpolation schemes should be developed before the coarse-grain LB can become fully competitive with modern CFD schemes.

  17. Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining

    Leonard, T.; Lander, B.; Seifert, U. [II. Institut für Theoretische Physik, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany); Speck, T. [Institut für Theoretische Physik II, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany)

    2013-11-28

    We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example, simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski relation connecting work with the change of free energy holds if the time evolution of the density follows the Kawasaki-Dean equation. Specifically, we study the work distributions for the compression and expansion of a two-dimensional colloidal model suspension implementing a practical coarse-graining scheme of the microscopic particle positions. We demonstrate that even if coarse-grained dynamics and density functional do not match, the fluctuation relations for the work still hold albeit for a different, apparent, change of free energy.

  18. Folding of small knotted proteins: Insights from a mean field coarse-grained model

    A small but relevant number of proteins whose native structure is known features nontrivial topology, i.e., they are knotted. Understanding the process of folding from a swollen unknotted state to the biologically relevant native conformation is, for these proteins, particularly difficult, due to their rate-limiting topological entanglement. To shed some light into this conundrum, we introduced a structure-based coarse-grained model of the protein, where the information about the folded conformation is encoded in bonded angular interactions only, which do not favor the formation of native contacts. A stochastic search scheme in parameter space is employed to identify a set of interactions that maximizes the probability to attain the knotted state. The optimal knotting pathways of the two smallest knotted proteins, obtained through this approach, are consistent with the results derived by means of coarse-grained as well as full atomistic simulations

  19. Microstructure and Property of Coarse Grain HAZ X80 Pipeline Steel

    ZHOU Yun; XUE Xiao-huai; QIAN Bai-nian; LI Jing-li; SHAN Yi-Yin; LOU Song-nian

    2005-01-01

    The coarse grain HAZ microstructure and property of X80 pipeline steel with different carbon content was investigated. The weld thermal simulation test was carried out on Gleeble 1500 thermal mechanical test machine. The Charpy tests were completed at -20 ℃ for evaluating the toughness of coarse grain heat affected zone (CGHAZ). The microstructure was examined by optical microscope (OM) and transmission electron microscopy (TEM), and the austenite constituent was quantified by X-ray diffraction. The results showed that the ultra-low carbon can improve the toughness of CGHAZ by suppressing the formation of carbide, decreasing the martensite austenite (M-A) constituent and increasing the residual austenite in the M-A.

  20. Systematic coarse-grained modeling of complexation between small interfering RNA and polycations

    All-atom molecular dynamics simulations can provide insight into the properties of polymeric gene-delivery carriers by elucidating their interactions and detailed binding patterns with nucleic acids. However, to explore nanoparticle formation through complexation of these polymers and nucleic acids and study their behavior at experimentally relevant time and length scales, a reliable coarse-grained model is needed. Here, we systematically develop such a model for the complexation of small interfering RNA (siRNA) and grafted polyethyleneimine copolymers, a promising candidate for siRNA delivery. We compare the predictions of this model with all-atom simulations and demonstrate that it is capable of reproducing detailed binding patterns, charge characteristics, and water release kinetics. Since the coarse-grained model accelerates the simulations by one to two orders of magnitude, it will make it possible to quantitatively investigate nanoparticle formation involving multiple siRNA molecules and cationic copolymers

  1. Deformation nanotwins in coarse-grained aluminum alloy at ambient temperature and low strain rate

    In order to reveal the possible occurrence of deformation twins in coarse-grained aluminum/aluminum alloy at normal experimental conditions, a 5A02-O aluminum alloy with coarse grains was compressed quasi-statically to various plastic strains at ambient temperature, followed by high-resolution transmission electron analysis. The results revealed some long streaks produced by the thin plate-like structure with 2 atomic planes thick in the specimen undergoing a large strain, while under a relatively small plastic strain, the striped characteristics disappeared. The fast Fourier transform and theoretical analysis have shown that these long streaks are nanotwins, derived from the overlapping of stacking fault ribbons formed by Shockley partial dislocation on adjacent slip planes, which are triggered by the large plastic strain

  2. Systematic coarse-grained modeling of complexation between small interfering RNA and polycations

    Wei, Zonghui [Graduate Program in Applied Physics, Northwestern University, Evanston, Illinois 60208 (United States); Luijten, Erik, E-mail: luijten@northwestern.edu [Graduate Program in Applied Physics, Northwestern University, Evanston, Illinois 60208 (United States); Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Department of Engineering Sciences and Applied Mathematics, Northwestern University, Evanston, Illinois 60208 (United States); Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)

    2015-12-28

    All-atom molecular dynamics simulations can provide insight into the properties of polymeric gene-delivery carriers by elucidating their interactions and detailed binding patterns with nucleic acids. However, to explore nanoparticle formation through complexation of these polymers and nucleic acids and study their behavior at experimentally relevant time and length scales, a reliable coarse-grained model is needed. Here, we systematically develop such a model for the complexation of small interfering RNA (siRNA) and grafted polyethyleneimine copolymers, a promising candidate for siRNA delivery. We compare the predictions of this model with all-atom simulations and demonstrate that it is capable of reproducing detailed binding patterns, charge characteristics, and water release kinetics. Since the coarse-grained model accelerates the simulations by one to two orders of magnitude, it will make it possible to quantitatively investigate nanoparticle formation involving multiple siRNA molecules and cationic copolymers.

  3. Coarse-Grained Molecular Dynamics Simulation of a Red Blood Cell

    Jiang, Li-Guo; Wu, Heng-An; Zhou, Xiao-Zhou; Wang, Xiu-Xi

    2010-02-01

    A worm-like chain model based on a spectrin network is employed to study the biomechanics of red blood cells. Coarse-grained molecular dynamics simulations are performed to obtain a stable configuration free of external loadings. We also discuss the influence of two parameters: the average bending modulus and the persistence length. The change in shape of a malaria-infected red blood cell can contribute to the change in its molecular-based structure. As the persistence length of the membrane network in the infected red blood cell decreases, the deformability decreases and the biconcave shape is destroyed. The numerical results are comparable with previously reported experimental results. The coarse-grained model can be used to study the relationship between macro-mechanical properties and molecular-scale structures of cells.

  4. Coarse-grained molecular dynamics simulation of binary charged lipid membranes: Phase separation and morphological dynamics

    Ito, Hiroaki; Shimokawa, Naofumi

    2016-01-01

    Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and morphological dynamics in charged lipid bilayer vesicles. The screened long-range electrostatic repulsion among charged head groups delays or inhibits the lateral phase separation in charged vesicles compared with neutral vesicles, suggesting the transition of the phase-separation mechanism from spinodal decomposition to nucleation or homogeneous dispersion. Moreover, the electrostatic repulsion causes morphological changes, such as pore formation, and further transformations into disk, string, and bicelle structures, which are spatiotemporally coupled to the lateral segregation of charged lipids. Based on our coarse-grained MD simulation, we propose a plausible mechanism of pore formation at the molecular level. The pore formation in a charged-lipid-rich domain is initiated by the p...

  5. MT-ADRES: multi-threading on coarse-grained reconfigurable architecture

    Wu, Kehuai; Kanstein, Andreas; Madsen, Jan;

    2008-01-01

    The coarse-grained reconfigurable architecture ADRES (architecture for dynamically reconfigurable embedded systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high-ILP archi......The coarse-grained reconfigurable architecture ADRES (architecture for dynamically reconfigurable embedded systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high......-ILP architectures achieve only low parallelism when executing partially sequential code segments, which is also known as Amdahl's law, this article proposes to extend ADRES to MT-ADRES (multi-threaded ADRES) to also exploit thread-level parallelism. On MT-ADRES architectures, the array can be partitioned...

  6. Premelting, fluctuations, and coarse-graining of water-ice interfaces

    Limmer, David T., E-mail: dlimmer@princeton.edu [Princeton Center for Theoretical Science, Princeton University, Princeton, New Jersey 08540 (United States); Chandler, David [Department of Chemistry, University of California, Berkeley, California 94609 (United States)

    2014-11-14

    Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarse-graining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystal-like and locally liquid-like regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarse-graining, though remains finite due to long-ranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face, and curvature.

  7. Flow structure of coarse-grained slurry in a horizontal pipe

    Vlasák, Pavel; Kysela, Bohuš; Chára, Zdeněk

    2012-01-01

    Roč. 60, č. 2 (2012), s. 115-124. ISSN 0042-790X R&D Projects: GA ČR GAP105/10/1574 Institutional research plan: CEZ:AV0Z20600510 Keywords : coarse-grained slurry * turbulent flow * pressure drop * velocity distribution * flow structure * concentration effect Subject RIV: BK - Fluid Dynamics Impact factor: 0.653, year: 2012

  8. Coarse-grained simulation of a real-time process control network under peak load

    This paper presents a simulation study on the real-time process control network proposed for the new ANS reactor system at ORNL. A background discussion is provided on networks, modeling, and simulation, followed by an overview of the ANS process control network, its three peak-load models, and the results of a series of coarse-grained simulation studies carried out on these models using implementations of 802.3, 802.4, and 802.5 standard local area networks

  9. Coarse-Grained Models Reveal Functional Dynamics - I. Elastic Network Models – Theories, Comparisons and Perspectives

    Choon-Peng Chng; Lee-Wei Yang

    2008-01-01

    Abstract: In this review, we summarize the progress on coarse-grained elastic network models (CG-ENMs) in the past decade. Theories were formulated to allow study of conformational dynamics in time/space frames of biological interest. Several highlighted models and their underlined hypotheses are introduced in physical depth. Important ENM offshoots, motivated to reproduce experimental data as well as to address the slow-mode-encoded configurational transitions, are also introduced. With the ...

  10. A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

    Dalgıçdir, Cahit; Şensoy, Özge; Sayar, Mehmet; Peter, Christine

    2013-01-01

    A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition Cahit Dalgicdir, Ozge Sensoy, Christine Peter, and Mehmet Sayar Citation: The Journal of Chemical Physics 139, 234115 (2013); doi: 10.1063/1.4848675 View online: http://dx.doi.org/10.1063/1.4848675 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/139/23?ver=pdfcov Published by the AIP Publishing Articles you may be interested in...

  11. Identification of Characteristic Protein Folding Channels in a Coarse-Grained Hydrophobic-Polar Peptide Model

    Schnabel, Stefan; Bachmann, Michael; Janke, Wolfhard

    2007-01-01

    Folding channels and free-energy landscapes of hydrophobic-polar heteropolymers are discussed on the basis of a minimalistic off-lattice coarse-grained model. We investigate how rearrangements of hydrophobic and polar monomers in a heteropolymer sequence lead to completely different folding behaviors. Studying three exemplified sequences with the same content of hydrophobic and polar residues, we can reproduce within this simple model two-state folding, folding through intermediates, as well ...

  12. Theoretical coarse-graining approach to bridge length scales in diblock copolymer liquids

    Sambriski, E. J.; Guenza, M. G.

    2007-01-01

    A microscopic theory for coarse graining diblock copolymers into dumbbells of interacting soft colloidal particles has been developed, based on the solution of liquid-state integral equations. The Ornstein-Zernike equation is solved to provide a mesoscopic description of the diblock copolymer system at the level of block centers of mass, and at the level of polymer centers of mass. Analytical forms of the total correlation functions for block-block, block-monomer, and center-of-mass pairs are...

  13. Coarse-graining complex dynamics: Continuous Time Random Walks vs. Record Dynamics

    Sibani, Paolo

    2013-01-01

    Continuous Time Random Walks (CTRW) are widely used to coarse-grain the evolution of systems jumping from a metastable sub-set of their configuration space, or trap, to another via rare intermittent events. The multi-scaled behavior typical of complex dynamics is provided by a fat-tailed distribution of the waiting time between consecutive jumps. We first argue that CTRW are inadequate to describe macroscopic relaxation processes for three reasons: macroscopic variables are not self-averaging...

  14. Coarse-graining complex dynamics:Continuous Time Random Walks vs. Record Dynamics

    Sibani, Paolo

    2013-01-01

    Continuous Time Random Walks (CTRW) are widely used to coarse-grain the evolution of systems jumping from a metastable sub-set of their configuration space, or trap, to another via rare intermittent events. The multi-scaled behavior typical of complex dynamics is provided by a fat-tailed distribution of the waiting time between consecutive jumps. We first argue that CTRW are inadequate to describe macroscopic relaxation processes for three reasons: macroscopic variables are not self-averaging...

  15. Flow behaviour and structure of coarse-grained slurries in pipe

    Vlasák, Pavel; Kysela, Bohuš; Chára, Zdeněk

    Madrid: International Freight Pipeline Society, 2011, s. 144-153. ISBN 978-84-96398-51-1. [ International Freight Pipeline Society Symposium /14./. Madrid (ES), 28.06.2011-01.07.2011] R&D Projects: GA ČR(CZ) GAP105/10/1574 Institutional research plan: CEZ:AV0Z20600510 Keywords : coarse-grained slurry * pressure drop * turbulent flow * flow structure Subject RIV: BK - Fluid Dynamics

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

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

    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 combi...

  17. Predicting RNA 3D structure using a coarse-grain helix-centered model

    Kerpedjiev, Peter; Höner zu Siederdissen, Christian; Hofacker, Ivo L

    2015-01-01

    A 3D model of RNA structure can provide information about its function and regulation that is not possible with just the sequence or secondary structure. Current models suffer from low accuracy and long running times and either neglect or presume knowledge of the long-range interactions which stabilize the tertiary structure. Our coarse-grained, helix-based, tertiary structure model operates with only a few degrees of freedom compared with all-atom models while preserving the ability to sampl...

  18. Microtexture investigation of orientation gradients and grain subdivision in rolled coarse-grained niobium

    Sandim, H.; Raabe, D.

    2004-01-01

    Orientation effects concerning grain subdivision and further annealing behavior of three neighboring grains were observed in 80% cold-rolled coarse-grained niobium. The present study which was conducted as a cooperation on the basis of DAAD and CAPES funding attempts to clarify the microstructural evolution of deformed niobium and the differences in terms of stored energy (boundary distribution) using high-resolution electron backscattering diffraction (FE-EBSD).

  19. Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

    Stovgaard Kasper

    2010-08-01

    Full Text Available Abstract Background Genome sequencing projects have expanded the gap between the amount of known protein sequences and structures. The limitations of current high resolution structure determination methods make it unlikely that this gap will disappear in the near future. Small angle X-ray scattering (SAXS is an established low resolution method for routinely determining the structure of proteins in solution. The purpose of this study is to develop a method for the efficient calculation of accurate SAXS curves from coarse-grained protein models. Such a method can for example be used to construct a likelihood function, which is paramount for structure determination based on statistical inference. Results We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids the computationally costly iteration over all atoms. We estimated the form factors using generated data from a set of high quality protein structures. No ad hoc scaling or correction factors are applied in the calculation of the curves. Two coarse-grained representations of protein structure were investigated; two scattering bodies per amino acid led to significantly better results than a single scattering body. Conclusion We show that the obtained point estimates allow the calculation of accurate SAXS curves from coarse-grained protein models. The resulting curves are on par with the current state-of-the-art program CRYSOL, which requires full atomic detail. Our method was also comparable to CRYSOL in recognizing native structures among native-like decoys. As a proof-of-concept, we combined the coarse-grained Debye calculation with a previously described probabilistic model of protein structure, TorusDBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for

  20. Improved Coarse-Grained Modeling of Cholesterol-Containing Lipid Bilayers

    2015-01-01

    Cholesterol trafficking, which is an essential function in mammalian cells, is intimately connected to molecular-scale interactions through cholesterol modulation of membrane structure and dynamics and interaction with membrane receptors. Since these effects of cholesterol occur on micro- to millisecond time scales, it is essential to develop accurate coarse-grained simulation models that can reach these time scales. Cholesterol has been shown experimentally to thicken the membrane and increase phospholipid tail order between 0 and 40% cholesterol, above which these effects plateau or slightly decrease. Here, we showed that the published MARTINI coarse-grained force-field for phospholipid (POPC) and cholesterol fails to capture these effects. Using reference atomistic simulations, we systematically modified POPC and cholesterol bonded parameters in MARTINI to improve its performance. We showed that the corrections to pseudobond angles between glycerol and the lipid tails and around the oleoyl double bond particle (the “angle-corrected model”) slightly improves the agreement of MARTINI with experimentally measured thermal, elastic, and dynamic properties of POPC membranes. The angle-corrected model improves prediction of the thickening and ordering effects up to 40% cholesterol but overestimates these effects at higher cholesterol concentration. In accordance with prior work that showed the cholesterol rough face methyl groups are important for limiting cholesterol self-association, we revised the coarse-grained representation of these methyl groups to better match cholesterol-cholesterol radial distribution functions from atomistic simulations. In addition, by using a finer-grained representation of the branched cholesterol tail than MARTINI, we improved predictions of lipid tail order and bilayer thickness across a wide range of concentrations. Finally, transferability testing shows that a model incorporating our revised parameters into DOPC outperforms other

  1. Coarse-Graining and Renormalization of Atomistic Binding Relations and Universal Macroscopic Cohesive Behavior

    Nguyen, O. T.; Ortiz, M.

    2001-01-01

    We present two approaches for coarse-graining interplanar potentials and determining the corresponding macroscopic cohesive laws based on energy relaxation and the renormalization group. We analyze the cohesive behavior of a large---but finite---number of interatomic planes and find that the macroscopic cohesive law adopts a universal asymptotic form. The universal form of the macroscopic cohesive law is an attractive fixed point of a suitably-defined renormalization-group transformation.

  2. Procedures for Residual Stress Analysis in Textured and in Coarse Grained Materials

    Reimers, W.; Dupke, R.

    1995-01-01

    For the investigation of residual stresses by means of X-ray diffraction, special procedures for the registration and evaluation of the experimental strain data are necessary for textured and coarse grained materials. In both cases inhomogeneous diffraction intensity patterns are present which lead to the formation of intensity poles or even to Bragg reflections. Such experimental findings indicate also that the material properties within the investigated gauge volume are anisotropic so that ...

  3. Stretching and twisting of the DNA duplexes in coarse grained dynamical models

    Niewieczerzał, Szymon; Cieplak, Marek

    2008-01-01

    Three coarse-grained models of the double-stranded DNA are proposed and compared in the context of mechanical manipulation such as twisting and various schemes of stretching. The models differ in the number of effective beads (between two and five) representing each nucleotide. They all show similar behavior and, in particular, lead to a torque-force phase diagrams qualitatively consistent with experiments and all-atom simulations.

  4. Anomalous g-Factors for Charged Leptons in a Fractional Coarse-Grained Approach

    2014-01-01

    In this work, we investigate aspects of the electron, muon and tau gyromagnetic ratios (g-factor) in a fractional coarse-grained scenario, by adopting a Modified Riemann-Liouville (MRL) fractional calculus. We point out the possibility of mapping the experimental values of the specie's g-factors into a theoretical parameter which accounts for fractionality, without computing higher-order QED calculations. We wish to understand whether the value of (g-2) may be traced back to a fractionality o...

  5. Coarse-Grained Model for Colloidal Protein Interactions, B22, and Protein Cluster Formation

    Blanco, Marco A.; Sahin, Eric; Robinson, Anne S.; Roberts, Christopher J.

    2013-01-01

    Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semi-quantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as t...

  6. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

    Trément, Sébastien; Rousseau, Bernard, E-mail: bernard.rousseau@u-psud.fr [Laboratoire de Chimie-Physique, UMR 8000 CNRS, Université Paris-Sud, Orsay (France); Schnell, Benoît; Petitjean, Laurent; Couty, Marc [Manufacture Française des Pneumatiques MICHELIN, Centre de Ladoux, 23 place des Carmes, 63000 Clermont-Ferrand (France)

    2014-04-07

    We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems.

  7. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

    We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems

  8. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: a bottom-up approach.

    Trément, Sébastien; Schnell, Benoît; Petitjean, Laurent; Couty, Marc; Rousseau, Bernard

    2014-04-01

    We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems. PMID:24712786

  9. Quantitative comparison of alternative methods for coarse-graining biological networks

    Bowman, Gregory R.; Meng, Luming; Huang, Xuhui

    2013-09-01

    Markov models and master equations are a powerful means of modeling dynamic processes like protein conformational changes. However, these models are often difficult to understand because of the enormous number of components and connections between them. Therefore, a variety of methods have been developed to facilitate understanding by coarse-graining these complex models. Here, we employ Bayesian model comparison to determine which of these coarse-graining methods provides the models that are most faithful to the original set of states. We find that the Bayesian agglomerative clustering engine and the hierarchical Nyström expansion graph (HNEG) typically provide the best performance. Surprisingly, the original Perron cluster cluster analysis (PCCA) method often provides the next best results, outperforming the newer PCCA+ method and the most probable paths algorithm. We also show that the differences between the models are qualitatively significant, rather than being minor shifts in the boundaries between states. The performance of the methods correlates well with the entropy of the resulting coarse-grainings, suggesting that finding states with more similar populations (i.e., avoiding low population states that may just be noise) gives better results.

  10. Coarse-Grained Models Reveal Functional Dynamics - I. Elastic Network Models – Theories, Comparisons and Perspectives

    Choon-Peng Chng

    2008-01-01

    Full Text Available Abstract: In this review, we summarize the progress on coarse-grained elastic network models (CG-ENMs in the past decade. Theories were formulated to allow study of conformational dynamics in time/space frames of biological interest. Several highlighted models and their underlined hypotheses are introduced in physical depth. Important ENM offshoots, motivated to reproduce experimental data as well as to address the slow-mode-encoded configurational transitions, are also introduced. With the theoretical developments, computational cost is significantly reduced due to simplified potentials and coarse-grained schemes. Accumulating wealth of data suggest that ENMs agree equally well with experiment in describing equilibrium dynamics despite their distinct potentials and levels of coarse-graining. They however do differ in the slowest motional components that are essential to address large conformational changes of functional significance. The difference stems from the dissimilar curvatures of the harmonic energy wells described for each model. We also provide our views on the predictability of ‘open to close’ (open→close transitions of biomolecules on the basis of conformational selection theory. Lastly, we address the limitations of the ENM formalism which are partially alleviated by the complementary CGMD approach, to be introduced in the second paper of this two-part series.

  11. Coarse-Grained Models Reveal Functional Dynamics - I. Elastic Network Models – Theories, Comparisons and Perspectives

    Yang, Lee-Wei; Chng, Choon-Peng

    2008-01-01

    In this review, we summarize the progress on coarse-grained elastic network models (CG-ENMs) in the past decade. Theories were formulated to allow study of conformational dynamics in time/space frames of biological interest. Several highlighted models and their underlined hypotheses are introduced in physical depth. Important ENM offshoots, motivated to reproduce experimental data as well as to address the slow-mode-encoded configurational transitions, are also introduced. With the theoretical developments, computational cost is significantly reduced due to simplified potentials and coarse-grained schemes. Accumulating wealth of data suggest that ENMs agree equally well with experiment in describing equilibrium dynamics despite their distinct potentials and levels of coarse-graining. They however do differ in the slowest motional components that are essential to address large conformational changes of functional significance. The difference stems from the dissimilar curvatures of the harmonic energy wells described for each model. We also provide our views on the predictability of ‘open to close’ (open→close) transitions of biomolecules on the basis of conformational selection theory. Lastly, we address the limitations of the ENM formalism which are partially alleviated by the complementary CG-MD approach, to be introduced in the second paper of this two-part series. PMID:19812764

  12. Effects of Particle Size on the Shear Behavior of Coarse Grained Soils Reinforced with Geogrid

    Daehyeon Kim

    2014-02-01

    Full Text Available In order to design civil structures that are supported by soils, the shear strength parameters of soils are required. Due to the large particle size of coarse-grained soils, large direct shear tests should be performed. In this study, large direct shear tests on three types of coarse grained soils (4.5 mm, 7.9 mm, and 15.9 mm were performed to evaluate the effects of particle size on the shear behavior of coarse grained soils with/without geogrid reinforcements. Based on the direct shear test results, it was found that, in the case of no-reinforcement, the larger the maximum particle size became, the larger the friction angle was. Compared with the no-reinforcement case, the cases reinforced with either soft geogrid or stiff geogrid have smaller friction angles. The cohesion of the soil reinforced with stiff geogrid was larger than that of the soil reinforced with soft geogrid. The difference in the shear strength occurs because the case with a stiff geogrid has more soil to geogrid contact area, leading to the reduction in interlocking between soil particles.

  13. Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals

    As high-energy cluster projectile beams become standard analysis probes for SIMS, simulating larger crystals is now a requirement for the modeling community due to the large sputtering yields. As crystals get larger, computer resources become a limitation. Even though computer technology has evolved to include large memory systems and fast processors, there are still issues with having sufficient resources to run a calculation. This manuscript reports a method of studying a full crystal of benzene after impact with a 500 eV C60 projectile using a coarse-grained model. The potentials developed for this model incorporate the C-H bond of benzene into a single coarse-grained bead. This coarse-grained method has several advantages over atomistic models-the amount of time to perform these calculations has been drastically reduced and the potentials for this sample are pair-wise additive potentials. A discussion is made as to how these results compare to those obtained with fully atomistic calculations using the AIREBO potential

  14. Model reduction for agent-based social simulation: Coarse-graining a civil violence model

    Zou, Yu; Fonoberov, Vladimir A.; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G.

    2012-06-01

    Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

  15. Theoretical reconstruction of realistic dynamics of highly coarse-grained cis-1,4-polybutadiene melts

    Lyubimov, I. Y.; Guenza, M. G.

    2013-03-01

    The theory to reconstruct the atomistic-level chain diffusion from the accelerated dynamics that is measured in mesoscale simulations of the coarse-grained system, is applied here to the dynamics of cis-1,4-polybutadiene melts where each chain is described as a soft interacting colloidal particle. The rescaling formalism accounts for the corrections in the dynamics due to the change in entropy and the change in friction that are a consequence of the coarse-graining procedure. By including these two corrections the dynamics is rescaled to reproduce the realistic dynamics of the system described at the atomistic level. The rescaled diffusion coefficient obtained from mesoscale simulations of coarse-grained cis-1,4-polybutadiene melts shows good agreement with data from united atom simulations performed by Tsolou et al. [Macromolecules 38, 1478 (2005)], 10.1021/ma0491210. The derived monomer friction coefficient is used as an input to the theory for cooperative dynamics that describes the internal dynamics of a polymer moving in a transient regions of slow cooperative motion in a liquid of macromolecules. Theoretically predicted time correlation functions show good agreement with simulations in the whole range of length and time scales in which data are available.

  16. Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining

    Wu, Z.-B.; Zeng, X. C.

    2014-09-01

    The quasicontinuum method was previously extended to the nonzero temperature conditions by implementing a free-energy correction on non-nodal atoms in coarse-grained solid systems to avoid the dynamical constraint, [Diestler, Wu, and Zeng, J. Chem. Phys. 121, 9279 (2004), 10.1063/1.1806811]. In this paper, we combine the extended quasicontinuum method and an atomistic simulation to treat the monolayer film lubrication with elastic (nonrigid) substrates. It is shown that the multiscale method with the coarse-graining local elements in the merging regions between the atomistic and continuous descriptions of the substrates can reasonably predict the shear stress profile, the mean separation curve, and the transverse stress profile in the fully atomistic simulation for the tribological system. Moreover, when the nonlocal elements are placed in the merging regions, the inhomogeneous solid atoms in the near regions covered by the cut-off circles of the nonlocal elements replace the homogeneous ones at the equilibrium configuration for the free-energy correction on the non-nodal atoms. The treatment can cause an unphysical sliding between the near and far regions of the upper substrate. It is shown that if the free-energy correction on the non-nodal atoms in the coarse-grained merging regions is removed, the multiscale method can still well reproduce the shear stress profile, the mean separation curve, and the transverse stress profile obtained from the fully atomistic simulation for the system.

  17. An Information-Theoretic Perspective on Coarse-Graining, Including the Transition from Micro to Macro

    Kristian Lindgren

    2015-05-01

    Full Text Available An information-theoretic perspective on coarse-graining is presented. It starts with an information characterization of configurations at the micro-level using a local information quantity that has a spatial average equal to a microscopic entropy. With a reversible micro dynamics, this entropy is conserved. In the micro-macro transition, it is shown how this local information quantity is transformed into a macroscopic entropy, as the local states are aggregated into macroscopic concentration variables. The information loss in this transition is identified, and the connection to the irreversibility of the macro dynamics and the second law of thermodynamics is discussed. This is then connected to a process of further coarse-graining towards higher characteristic length scales in the context of chemical reaction-diffusion dynamics capable of pattern formation. On these higher levels of coarse-graining, information flows across length scales and across space are defined. These flows obey a continuity equation for information, and they are connected to the thermodynamic constraints of the system, via an outflow of information from macroscopic to microscopic levels in the form of entropy production, as well as an inflow of information, from an external free energy source, if a spatial chemical pattern is to be maintained.

  18. Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations

    Strom, Alexander M.; Fehling, Samuel C.; Bhattacharyya, Sudeep; Hati, Sanchita

    2014-01-01

    Coarse-grained simulations have emerged as invaluable tools for studying conformational changes in biomolecules. To evaluate the effectiveness of computationally inexpensive coarse-grained models in studying global and local dynamics of large protein systems like aminoacyl-tRNA synthetases, we have performed coarse-grained normal mode analysis, as well as principle component analysis on trajectories of all-atom and coarse-grained molecular dynamics simulations for three aminoacyl-tRNA synthet...

  19. Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials.

    Xu, Peijun; Shen, Hujun; Yang, Lu; Ding, Yang; Li, Beibei; Shao, Ying; Mao, Yingchen; Li, Guohui

    2013-02-01

    Coarse-grained studies of CH(3)SH, CH(3)CHO and CHCl(3) liquids, based on anisotropic Gay-Berne (GB) and electric multipole potentials (EMP), demonstrate that the coarse-grained model is able to qualitatively reproduce the results obtained from the atomistic model (AMOEBA polarizable force field) and allows for significant saving in computation time. It should be pointed out that the accuracy of the coarse-grained model is very sensitive to how well the anisotropic GB particle is defined and how satisfactorily the EMP sites are chosen. PMID:22961621

  20. Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design.

    Lehoucq, Richard B.; Aidun, John Bahram; Silling, Stewart Andrew; Sears, Mark P.; Kamm, James R.; Parks, Michael L.

    2010-09-01

    This report summarizes activities undertaken during FY08-FY10 for the LDRD Peridynamics as a Rigorous Coarse-Graining of Atomistics for Multiscale Materials Design. The goal of our project was to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. The goal of our project is to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. Our coarse-graining overcomes the intrinsic limitation of coupling atomistics with classical continuum mechanics via the FEM (finite element method), SPH (smoothed particle hydrodynamics), or MPM (material point method); namely, that classical continuum mechanics assumes a local force interaction that is incompatible with the nonlocal force model of atomistic methods. Therefore FEM, SPH, and MPM inherit this limitation. This seemingly innocuous dichotomy has far reaching consequences; for example, classical continuum mechanics cannot resolve the short wavelength behavior associated with atomistics. Other consequences include spurious forces, invalid phonon dispersion relationships, and irreconcilable descriptions/treatments of temperature. We propose a statistically based coarse-graining of atomistics via peridynamics and so develop a first of a kind mesoscopic capability to enable consistent, thermodynamically sound, atomistic-to-continuum (AtC) multiscale material simulation. Peridynamics (PD) is a microcontinuum theory that assumes nonlocal forces for describing long-range material interaction. The force interactions occurring at finite distances are naturally accounted for in PD. Moreover, PDs nonlocal force model is entirely consistent with those used by atomistics methods, in stark contrast to classical continuum mechanics. Hence, PD can be employed for mesoscopic phenomena that are beyond the realms of classical continuum mechanics and

  1. Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

    Vögele, Martin [Institute for Computational Physics, University of Stuttgart, Stuttgart (Germany); Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt a. M. (Germany); Holm, Christian; Smiatek, Jens, E-mail: smiatek@icp.uni-stuttgart.de [Institute for Computational Physics, University of Stuttgart, Stuttgart (Germany)

    2015-12-28

    We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostatic properties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models are able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models.

  2. Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

    Vögele, Martin; Holm, Christian; Smiatek, Jens

    2015-12-01

    We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostatic properties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models are able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models.

  3. Tabulation as a high-resolution alternative to coarse-graining protein interactions: Initial application to virus capsid subunits

    Spiriti, Justin; Zuckerman, Daniel M.

    2015-12-01

    Traditional coarse-graining based on a reduced number of interaction sites often entails a significant sacrifice of chemical accuracy. As an alternative, we present a method for simulating large systems composed of interacting macromolecules using an energy tabulation strategy previously devised for small rigid molecules or molecular fragments [S. Lettieri and D. M. Zuckerman, J. Comput. Chem. 33, 268-275 (2012); J. Spiriti and D. M. Zuckerman, J. Chem. Theory Comput. 10, 5161-5177 (2014)]. We treat proteins as rigid and construct distance and orientation-dependent tables of the interaction energy between them. Arbitrarily detailed interactions may be incorporated into the tables, but as a proof-of-principle, we tabulate a simple α-carbon Gō-like model for interactions between dimeric subunits of the hepatitis B viral capsid. This model is significantly more structurally realistic than previous models used in capsid assembly studies. We are able to increase the speed of Monte Carlo simulations by a factor of up to 6700 compared to simulations without tables, with only minimal further loss in accuracy. To obtain further enhancement of sampling, we combine tabulation with the weighted ensemble (WE) method, in which multiple parallel simulations are occasionally replicated or pruned in order to sample targeted regions of a reaction coordinate space. In the initial study reported here, WE is able to yield pathways of the final ˜25% of the assembly process.

  4. Coarse-grained treatment of the self-assembly of colloids suspended in a nematic host phase.

    Püschel-Schlotthauer, Sergej; Stieger, Tillmann; Melle, Michael; Mazza, Marco G; Schoen, Martin

    2016-01-14

    The complex interplay of molecular scale effects, nonlinearities in the orientational field and long-range elastic forces makes liquid-crystal physics very challenging. A consistent way to extract information from the microscopic, molecular scale up to the meso- and macroscopic scale is still missing. Here, we develop a hybrid procedure that bridges this gap by combining extensive Monte Carlo (MC) simulations, a local Landau-de Gennes theory, classical density functional theory, and finite-size scaling theory. As a test case to demonstrate the power and validity of our novel approach we study the effective interaction among colloids with Boojum defect topology immersed in a nematic liquid crystal. In particular, at sufficiently small separations colloids attract each other if the angle between their center-of-mass distance vector and the far-field nematic director is about 30°. Using the effective potential in coarse-grained two-dimensional MC simulations we show that self-assembled structures formed by the colloids are in excellent agreement with experimental data. PMID:26477506

  5. Hydrodynamic interactions and Brownian forces in colloidal suspensions: Coarse-graining over time and length scales

    Padding, J. T.; Louis, A. A.

    2006-09-01

    We describe in detail how to implement a coarse-grained hybrid molecular dynamics and stochastic rotation dynamics simulation technique that captures the combined effects of Brownian and hydrodynamic forces in colloidal suspensions. The importance of carefully tuning the simulation parameters to correctly resolve the multiple time and length scales of this problem is emphasized. We systematically analyze how our coarse-graining scheme resolves dimensionless hydrodynamic numbers such as the Reynolds number Re, which indicates the importance of inertial effects, the Schmidt number Sc, which indicates whether momentum transport is liquidlike or gaslike, the Mach number, which measures compressibility effects, the Knudsen number, which describes the importance of noncontinuum molecular effects, and the Peclet number, which describes the relative effects of convective and diffusive transport. With these dimensionless numbers in the correct regime the many Brownian and hydrodynamic time scales can be telescoped together to maximize computational efficiency while still correctly resolving the physically relevant processes. We also show how to control a number of numerical artifacts, such as finite-size effects and solvent-induced attractive depletion interactions. When all these considerations are properly taken into account, the measured colloidal velocity autocorrelation functions and related self-diffusion and friction coefficients compare quantitatively with theoretical calculations. By contrast, these calculations demonstrate that, notwithstanding its seductive simplicity, the basic Langevin equation does a remarkably poor job of capturing the decay rate of the velocity autocorrelation function in the colloidal regime, strongly underestimating it at short times and strongly overestimating it at long times. Finally, we discuss in detail how to map the parameters of our method onto physical systems and from this extract more general lessons—keeping in mind that there

  6. Functional background of the Tsallis entropy: 'coarse-grained' systems and 'kappa' distribution functions

    A. V. Milovanov

    2000-01-01

    Full Text Available The concept of the generalized entropy is analyzed, with the particular attention to the definition postulated by Tsallis [J. Stat. Phys. 52, 479 (1988]. We show that the Tsallis entropy can be rigorously obtained as the solution of a nonlinear functional equation; this equation represents the entropy of a complex system via the partial entropies of the subsystems involved, and includes two principal parts. The first part is linear (additive and leads to the conventional, Boltzmann, definition of entropy as the logarithm of the statistical weight of the system. The second part is multiplicative and contains all sorts of multilinear products of the partial entropies; inclusion of the multiplicative terms is shown to reproduce the generalized entropy exactly in the Tsallis sense. We speculate that the physical background for considering the multiplicative terms is the role of the long-range correlations supporting the "macroscopic" ordering phenomena (e.g., formation of the "coarse-grained" correlated patterns. We prove that the canonical distribution corresponding to the Tsallis definition of entropy, coincides with the so-called "kappa" redistribution which appears in many physical realizations. This has led us to associate the origin of the "kappa" distributions with the "macroscopic" ordering ("coarse-graining" of the system. Our results indicate that an application of the formalism based on the Tsallis notion of entropy might actually have sense only for the systems whose statistical weights, Ω, are relatively small. (For the "coarse-grained" systems, the weight omega could be interpreted as the number of the "grains". For large Ω (i.e., Ω -> ∞, the standard statistical mechanical formalism is advocated, which implies the conventional, Boltzmann definition of entropy as ln Ω.

  7. Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor.

    Fossépré, Mathieu; Leherte, Laurence; Laaksonen, Aatto; Vercauteren, Daniel P

    2016-09-01

    Despite progress in computer modeling, most biological processes are still out of reach when using all-atom (AA) models. Coarse-grained (CG) models allow classical molecular dynamics (MD) simulations to be accelerated. Although simplification of spatial resolution at different levels is often investigated, simplification of the CG potential in itself has been less common. CG potentials are often similar to AA potentials. In this work, we consider the design and reliability of purely mechanical CG models of the μ opioid receptor (μOR), a G protein-coupled receptor (GPCR). In this sense, CG force fields (FF) consist of a set of holonomic constraints guided by an elastic network model (ENM). Even though ENMs are used widely to perform normal mode analysis (NMA), they are not often implemented as a single FF in the context of MD simulations. In this work, various ENM-like potentials were investigated by varying their force constant schemes and connectivity patterns. A method was established to systematically parameterize ENM-like potentials at different spatial resolutions by using AA data. To do so, new descriptors were introduced. The choice of conformation descriptors that also include flexibility information is important for a reliable parameterization of ENMs with different degrees of sensitivity. Hence, ENM-like potentials, with specific parameters, can be sufficient to accurately reproduce AA MD simulations of μOR at highly coarse-grained resolutions. Therefore, the essence of the flexibility properties of μOR can be captured with simple models at different CG spatial resolutions, opening the way to mechanical approaches to understanding GPCR functions. Graphical Abstract All atom structure, residue interaction network and coarse-grained elastic network models of the μ opioid receptor (μOR). PMID:27566318

  8. REACH coarse-grained biomolecular simulation: transferability between different protein structural classes.

    Moritsugu, Kei; Smith, Jeremy C

    2008-08-01

    Coarse graining of protein interactions provides a means of simulating large biological systems. The REACH (Realistic Extension Algorithm via Covariance Hessian) coarse-graining method, in which the force constants of a residue-scale elastic network model are calculated from the variance-covariance matrix obtained from atomistic molecular dynamics (MD) simulation, involves direct mapping between scales without the need for iterative optimization. Here, the transferability of the REACH force field is examined between protein molecules of different structural classes. As test cases, myoglobin (all alpha), plastocyanin (all beta), and dihydrofolate reductase (alpha/beta) are taken. The force constants derived are found to be closely similar in all three proteins. An MD version of REACH is presented, and low-temperature coarse-grained (CG) REACH MD simulations of the three proteins are compared with atomistic MD results. The mean-square fluctuations of the atomistic MD are well reproduced by the CGMD. Model functions for the CG interactions, derived by averaging over the three proteins, are also shown to produce fluctuations in good agreement with the atomistic MD. The results indicate that, similarly to the use of atomistic force fields, it is now possible to use a single, generic REACH force field for all protein studies, without having first to derive parameters from atomistic MD simulation for each individual system studied. The REACH method is thus likely to be a reliable way of determining spatiotemporal motion of a variety of proteins without the need for expensive computation of long atomistic MD simulations. PMID:18469078

  9. Investigation of nanoparticle transport inside coarse-grained geological media using magnetic resonance imaging.

    Ramanan, B; Holmes, W M; Sloan, W T; Phoenix, V R

    2012-01-01

    Quantifying nanoparticle (NP) transport inside saturated porous geological media is imperative for understanding their fate in a range of natural and engineered water systems. While most studies focus upon finer grained systems representative of soils and aquifers, very few examine coarse-grained systems representative of riverbeds and gravel based sustainable urban drainage systems. In this study, we investigated the potential of magnetic resonance imaging (MRI) to image transport behaviors of nanoparticles (NPs) through a saturated coarse-grained system. MRI successfully imaged the transport of superparamagnetic NPs, inside a porous column composed of quartz gravel using T(2)-weighted images. A calibration protocol was then used to convert T(2)-weighted images into spatially resolved quantitative concentration maps of NPs at different time intervals. Averaged concentration profiles of NPs clearly illustrates that transport of a positively charged amine-functionalized NP within the column was slower compared to that of a negatively charged carboxyl-functionalized NP, due to electrostatic attraction between positively charged NP and negatively charged quartz grains. Concentration profiles of NPs were then compared with those of a convection-dispersion model to estimate coefficients of dispersivity and retardation. For the amine functionalized NPs (which exhibited inhibited transport), a better model fit was obtained when permanent attachment (deposition) was incorporated into the model as opposed to nonpermanent attachment (retardation). This technology can be used to further explore transport processes of NPs inside coarse-grained porous media, either by using the wide range of commercially available (super)paramagnetically tagged NPs or by using custom-made tagged NPs. PMID:22091923

  10. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

    Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that

  11. Functional RG flow equation: regularization and coarse-graining in phase space

    Vacca, G P

    2011-01-01

    Starting from the basic path integral in phase space we reconsider the functional approach to the RG flow of the one particle irreducible effective average action. On employing a balanced coarse-graining procedure for the canonical variables we obtain a functional integral with a non trivial measure which leads to a modified flow equation. We first address quantum mechanics for boson and fermion degrees of freedom and we then extend the construction to quantum field theories. For this modified flow equation we discuss the reconstruction of the bare action and the implications on the computation of the vacuum energy density.

  12. On the Zitterbewegung Transient Regime in a Coarse-Grained Space-Time

    Weberszpil, José

    2014-01-01

    In the present contribution, by studying a fractional version of Dirac's equation for the electron, we show that the phenomenon of Zitterbewegung in a coarse-grained medium exhibits a transient oscillatory behavior, rather than a purely oscillatory regime, as it occurs in the integer case, $\\alpha=1$. Our result suggests that, in such systems, the Zitterbewegung-type term related to a trembling motion of a quasiparticle is tamed by its complex interactions with other particles and the medium. This can justify the difficulties in the observation of this interesting phenomenon. The possibility that the Zitterbewegung be accompanied by a damping factor supports the viewpoint of particle substructures in Quantum Mechanics.

  13. Deformation twinning with zero macroscopic strain in a coarse-grained Ni–Co-based superalloy

    Macroscopically zero-strained twin lamellae are observed in a coarse-grained Ni–Co-based superalloy after plastic deformation. The twin lamellae presented as three layers of overlapping stacking faults with zero overall Burgers vector. The atomic stacking sequence in the twin lamellae is consistent with pairs of parallel stacking faults at neighboring or next-neighboring glide planes. The twinning is facilitated by the low stacking fault energy of the superalloy and the lengthening of stacking faults by shear stress from nearby stacking faults

  14. Coarse-Grained Parallel Genetic Algorithm to solve the Shortest Path Routing problem using Genetic operators

    V.PURUSHOTHAM REDDY

    2011-02-01

    Full Text Available In computer networks the routing is based on shortest path routing algorithms. Based on its advantages, an alternative method is used known as Genetic Algorithm based routing algorithm, which is highly scalable and insensitive to variations in network topology. Here we propose a coarse-grained parallel genetic algorithm to solve the shortest path routing problem with the primary goal of computation time reduction along with the use of migration scheme. This algorithm is developed and implemented on an MPI cluster. The effects of migration and its performance is studied in this paper.

  15. MARTINI Coarse-Grained Model of Triton TX-100 in Pure DPPC Monolayer and Bilayer Interfaces.

    Pizzirusso, Antonio; De Nicola, Antonio; Milano, Giuseppe

    2016-04-28

    The coarse-grained MARTINI model of Triton TX-100 has been validated by direct comparison of the experimental and calculated area increase in pure DPPC lipid bilayers and monolayers at water/air interfaces in the presence of surfactant and by comparison of electron density profiles calculated with more detailed atomistic models based on the CHARMM force field. Bilayer simulations have been performed and compared with monolayers and with atomistic models. The validated CG model has been employed to study the phase separation of TX-100 molecules in lipid bilayers and the effect of the lipid bilayer curvature. PMID:27042862

  16. Water hammer in coarse-grained solid-liquid flows in hydraulic hoisting for ocean mining

    韩文亮; 王光谦; 吴保生; 刘少军; 邹伟生

    2002-01-01

    The particles of polymetallic nodules in hydraulic hoisting flows that are used for mining in deep sea are rather coarse, therefore their flow velocity is smaller than that of the surrounding water. The characteristics of solid-liquid flows such as their density, concentration, elastic modulus and resistance were discussed. The wave propagation speed and the continuity and momentum equations of water hammer in coarse-grained solid-liquid flows were theoretically derived, and a water hammer model for such flows was developed.

  17. CG-OoO: Energy-Efficient Coarse-Grain Out-of-Order Execution

    Mohammadi, Milad; Aamodt, Tor M.; Dally, William J.

    2016-01-01

    We introduce the Coarse-Grain Out-of-Order (CG- OoO) general purpose processor designed to achieve close to In-Order processor energy while maintaining Out-of-Order (OoO) performance. CG-OoO is an energy-performance proportional general purpose architecture that scales according to the program load. Block-level code processing is at the heart of the this architecture; CG-OoO speculates, fetches, schedules, and commits code at block-level granularity. It eliminates unnecessary accesses to ener...

  18. A coarse-grained model for polyethylene oxide and polyethylene glycol: conformation and hydrodynamics

    Lee, Hwankyu; de Vries, Alex H.; Marrink, Siewert-Jan; Pastor, Richard W.

    2009-01-01

    A coarse-grained (CG) model for polyethylene oxide (PEO) and polyethylene glycol (PEG) developed within the framework of the MARTINI CG force field (FF) using the distributions of bonds, angles, and dihedrals from the CHARMM all-atom FF is presented. Densities of neat low molecular weight PEO agree with experiment, and the radius of gyration R-g = 19.1 angstrom +/- 0.7 for 76-mers of PEO (M-w approximate to 3400), in excellent agreement with neutron scattering results for an equal sized PEG. ...

  19. Coarse-grained modelling of pressure-related effects in staphylococcal nuclease and ubiquitin

    Wojciechowski, Michal; Cieplak, Marek [Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32/46, 02-668 Warsaw (Poland)

    2007-07-18

    Folding and unfolding kinetics of proteins are affected by the application of high hydrostatic pressure. In order to study the pressure-related effects within geometry-based coarse-grained models, we propose adding a pressure-controlled hump to the contact potentials. This approach qualitatively reproduces the experimental findings on conformational changes in staphylococcal nuclease and predicts a non-monotonic dependence of the unfolding time with pressure. The pressure-induced unfolding is shown to be distinct from unfolding induced by a high temperature.

  20. Deformation bands in ⟨120⟩ grains in coarse-grained aluminium

    Bilde-Sørensen, Jørgen

    1986-01-01

    Coarse-grained aluminium, deformed in tension to a strain of 0.05, was examined in a scanning electron microscope by channelling contrast. Pronounced bands with a width typically of the order of 200 μm were found in some grains with an orientation close to [120]. When observed on surfaces close to...... [001], the boundaries between the bands were parallel to [010] and the neighbouring bands were rotated around [100] with respect to one another. Two slip systems in a critical relationship are equally stressed with a Schmid factor of 0.49 in grains with a [120] orientation, namely (a/2)[011](111) and...

  1. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

    Davtyan, Aram; Dama, James F.; Voth, Gregory A. [Department of Chemistry, The James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Andersen, Hans C., E-mail: hca@stanford.edu [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2015-04-21

    Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that

  2. Towards a unified framework for coarse-graining particle-based simulations.

    Junghans, Christoph [Los Alamos National Laboratory

    2012-06-28

    Different coarse-graining techniques for soft matter systems have been developed in recent years, however it is often very demanding to find the method most suitable for the problem studied. For this reason we began to develop the VOTCA toolkit to allow for easy comparison of different methods. We have incorporated 6 different techniques into the package and implemented a powerful and parallel analysis framework plus multiple simulation back-ends. We will discuss the specifics of the package by means of various studies, which have been performed with the toolkit and highlight problems we encountered along the way.

  3. Coarse-Grained Models Reveal Functional Dynamics – II. Molecular Dynamics Simulation at the Coarse-Grained Level – Theories and Biological Applications

    Lee-Wei Yang

    2008-01-01

    Full Text Available Molecular dynamics (MD simulation has remained the most indispensable tool in studying equilibrium/non-equilibrium conformational dynamics since its advent 30 years ago. With advances in spectroscopy accompanying solved biocomplexes in growing sizes, sampling their dynamics that occur at biologically interesting spatial/temporal scales becomes computationally intractable; this motivated the use of coarse-grained (CG approaches. CG-MD models are used to study folding and conformational transitions in reduced resolution and can employ enlarged time steps due to the a bsence of some of the fastest motions in the system. The Boltzmann-Inversion technique, heavily used in parameterizing these models, provides a smoothed-out effective potential on which molecular conformation evolves at a faster pace thus stretching simulations into tens of microseconds. As a result, a complete catalytic cycle of HIV-1 protease or the assembly of lipid-protein mixtures could be investigated by CG-MD to gain biological insights. In this review, we survey the theories developed in recent years, which are categorized into Folding-based and Molecular-Mechanics-based. In addition, physical bases in the selection of CG beads/time-step, the choice of effective potentials, representation of solvent, and restoration of molecular representations back to their atomic details are systematically discussed.

  4. Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics.

    Español, Pep; Donev, Aleksandar

    2015-12-21

    We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables, we select the position of the nanoparticle and the total mass and momentum density field of the fluid, which are locally conserved slow variables because they are defined to include the contribution of the nanoparticle. The theory of coarse graining based on the Zwanzing projection operator leads us to a system of stochastic ordinary differential equations that are closed in the relevant variables. We demonstrate that our discrete coarse-grained equations are consistent with a Petrov-Galerkin finite-element discretization of a system of formal stochastic partial differential equations which resemble previously used phenomenological models based on fluctuating hydrodynamics. Key to this connection between our "bottom-up" and previous "top-down" approaches is the use of the same dual orthogonal set of linear basis functions familiar from finite element methods (FEMs), both as a way to coarse-grain the microscopic degrees of freedom and as a way to discretize the equations of fluctuating hydrodynamics. Another key ingredient is the use of a "linear for spiky" weak approximation which replaces microscopic "fields" with a linear FE interpolant inside expectation values. For the irreversible or dissipative dynamics, we approximate the constrained Green-Kubo expressions for the dissipation coefficients with their equilibrium averages. Under suitable approximations, we obtain closed approximations of the coarse-grained dynamics in a manner which gives them a clear physical interpretation and provides explicit microscopic expressions for all of the coefficients appearing in the closure. Our work leads to a model for dilute nanocolloidal suspensions that can be simulated effectively using feasibly short molecular dynamics simulations as input

  5. Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics

    Español, Pep [Dept. Física Fundamental, Universidad Nacional de Educación a Distancia, Aptdo. 60141, E-28080 Madrid (Spain); Donev, Aleksandar [Dept. Física Fundamental, Universidad Nacional de Educación a Distancia, Aptdo. 60141, E-28080 Madrid (Spain); Courant Institute of Mathematical Sciences, New York University, 251 Mercer Street, New York, New York 10012 (United States)

    2015-12-21

    We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables, we select the position of the nanoparticle and the total mass and momentum density field of the fluid, which are locally conserved slow variables because they are defined to include the contribution of the nanoparticle. The theory of coarse graining based on the Zwanzing projection operator leads us to a system of stochastic ordinary differential equations that are closed in the relevant variables. We demonstrate that our discrete coarse-grained equations are consistent with a Petrov-Galerkin finite-element discretization of a system of formal stochastic partial differential equations which resemble previously used phenomenological models based on fluctuating hydrodynamics. Key to this connection between our “bottom-up” and previous “top-down” approaches is the use of the same dual orthogonal set of linear basis functions familiar from finite element methods (FEMs), both as a way to coarse-grain the microscopic degrees of freedom and as a way to discretize the equations of fluctuating hydrodynamics. Another key ingredient is the use of a “linear for spiky” weak approximation which replaces microscopic “fields” with a linear FE interpolant inside expectation values. For the irreversible or dissipative dynamics, we approximate the constrained Green-Kubo expressions for the dissipation coefficients with their equilibrium averages. Under suitable approximations, we obtain closed approximations of the coarse-grained dynamics in a manner which gives them a clear physical interpretation and provides explicit microscopic expressions for all of the coefficients appearing in the closure. Our work leads to a model for dilute nanocolloidal suspensions that can be simulated effectively using feasibly short molecular dynamics

  6. Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics

    We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables, we select the position of the nanoparticle and the total mass and momentum density field of the fluid, which are locally conserved slow variables because they are defined to include the contribution of the nanoparticle. The theory of coarse graining based on the Zwanzing projection operator leads us to a system of stochastic ordinary differential equations that are closed in the relevant variables. We demonstrate that our discrete coarse-grained equations are consistent with a Petrov-Galerkin finite-element discretization of a system of formal stochastic partial differential equations which resemble previously used phenomenological models based on fluctuating hydrodynamics. Key to this connection between our “bottom-up” and previous “top-down” approaches is the use of the same dual orthogonal set of linear basis functions familiar from finite element methods (FEMs), both as a way to coarse-grain the microscopic degrees of freedom and as a way to discretize the equations of fluctuating hydrodynamics. Another key ingredient is the use of a “linear for spiky” weak approximation which replaces microscopic “fields” with a linear FE interpolant inside expectation values. For the irreversible or dissipative dynamics, we approximate the constrained Green-Kubo expressions for the dissipation coefficients with their equilibrium averages. Under suitable approximations, we obtain closed approximations of the coarse-grained dynamics in a manner which gives them a clear physical interpretation and provides explicit microscopic expressions for all of the coefficients appearing in the closure. Our work leads to a model for dilute nanocolloidal suspensions that can be simulated effectively using feasibly short molecular dynamics

  7. Coarse-Grained Modeling of Genetic Circuits as a Function of the Inherent Time Scales

    Labavic, Darka; Hildegard, Wolfhard Janke; Meyer-Ortmanns,

    2012-01-01

    From a coarse-grained perspective the motif of a self-activating species, activating a second species which acts as its own repressor, is widely found in biological systems, in particular in genetic systems with inherent oscillatory behavior. Here we consider a specific realization of this motif as a genetic circuit, in which genes are described as directly producing proteins, leaving out the intermediate step of mRNA production. We focus on the effect that inherent time scales on the underlying fine-grained scale can have on the bifurcation patterns on a coarser scale in time. Time scales are set by the binding and unbinding rates of the transcription factors to the promoter regions of the genes. Depending on the ratio of these rates to the decay times of the proteins, the appropriate averaging procedure for obtaining a coarse-grained description changes and leads to sets of deterministic equations, which differ in their bifurcation structure. In particular the desired intermediate range of regular limit cyc...

  8. Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

    Heinemann, Thomas; Palczynski, Karol; Dzubiella, Joachim; Klapp, Sabine H. L.

    2015-11-01

    In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.

  9. Coarse-grained quantum transport simulation for analyzing leakage-mobility antagonism in GNRFET

    Ito, Masakatsu; Sato, Shintaro; Yokoyama, Naoki; Joachim, Christian; Green Nanoelectronics Center Team; CEMES-CNRS and Mana Satellite Collaboration

    2013-03-01

    Since it became clear that graphene transistors based on the classical MOSFET principle suffer from serious performance problems, researchers have explored new graphene device design using quantum transport simulations. A first-principle quantum transport simulation, however, still takes unaffordable computational cost to deal with a realistic size of graphene transistor (>104 atoms). This motivated us to import ESQC (elastic scattering quantum chemistry) technique from the research field of molecular electronics and to develop its coarse-grained version. To eliminate the atomic scale details, we reformulated ESQC technique using the continuum limit description of graphene charge carriers, which is given by the massless Dirac equation. Since the potential function in this Dirac equation is electrostatic potential distribution, it can be obtained from Poisson equation with the boundary conditions of gate voltages in a self-consistent manner. We are now applying this coarse-grained quantum transport simulation to GNRFETs (graphene nanoribbon field effect transistors) for resolving the mobility-leakage antagonism, where opening a bandgap in a graphene channel improves its switching ability but at the same time deteriorates the electron channel mobility.

  10. Optimal matched filter design for ultrasonic NDE of coarse grain materials

    Li, Minghui; Hayward, Gordon

    2016-02-01

    Coarse grain materials are widely used in a variety of key industrial sectors like energy, oil and gas, and aerospace due to their attractive properties. However, when these materials are inspected using ultrasound, the flaw echoes are usually contaminated by high-level, correlated grain noise originating from the material microstructures, which is time-invariant and demonstrates similar spectral characteristics as flaw signals. As a result, the reliable inspection of such materials is highly challenging. In this paper, we present a method for reliable ultrasonic non-destructive evaluation (NDE) of coarse grain materials using matched filters, where the filter is designed to approximate and match the unknown defect echoes, and a particle swarm optimization (PSO) paradigm is employed to search for the optimal parameters in the filter response with an objective to maximise the output signal-to-noise ratio (SNR). Experiments with a 128-element 5MHz transducer array on mild steel and INCONEL Alloy 617 samples are conducted, and the results confirm that the SNR of the images is improved by about 10-20 dB if the optimized matched filter is applied to all the A-scan waveforms prior to image formation. Furthermore, the matched filter can be implemented in real-time with low extra computational cost.

  11. Coarse-grained analysis of a lattice Boltzmann model for planar streamer fronts

    Vanroose, W; Van Leemput, P; Vanroose, Wim; Samaey, Giovanni; Leemput, Pieter Van

    2007-01-01

    We study the traveling wave solutions of a lattice Boltzmann model for the planar streamer fronts that appear in the transport of electrons through a gas in a strong electrical field. To mimic the physical properties of the impact ionization reaction, we introduce a reaction matrix containing reaction rates that depend on the electron velocities. Via a Chapman--Enskog expansion, one is able to find only a rough approximation for a macroscopic evolution law that describes the traveling wave solution. We propose to compute these solutions with the help of a coarse-grained time-stepper, which is an effective evolution law for the macroscopic fields that only uses appropriately initialized simulations of the lattice Boltzmann model over short time intervals. The traveling wave solution is found as a fixed point of the sequential application of the coarse-grained time-stepper and a shift-back operator. The fixed point is then computed with a Newton-Krylov Solver. We compare the resulting solutions with those of th...

  12. Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism

    Li, Zhen; Bian, Xin; Karniadakis, George Em, E-mail: george-karniadakis@brown.edu [Division of Applied Mathematics, Brown University, Providence, Rhode Island 02912 (United States); Li, Xiantao [Department of Mathematics, Pennsylvania State University, University Park, Pennsylvania 16802 (United States)

    2015-12-28

    The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces is often employed to simplify the formulation of coarse-grained (CG) models and numerical implementations. However, when the time scales of a system are not clearly separated, the memory effects become strong and the Markovian assumption becomes inaccurate. To this end, we incorporate memory effects into CG modeling by preserving non-Markovian interactions between CG variables, and the memory kernel is evaluated directly from microscopic dynamics. For a specific example, molecular dynamics (MD) simulations of star polymer melts are performed while the corresponding CG system is defined by grouping many bonded atoms into single clusters. Then, the effective interactions between CG clusters as well as the memory kernel are obtained from the MD simulations. The constructed CG force field with a memory kernel leads to a non-Markovian dissipative particle dynamics (NM-DPD). Quantitative comparisons between the CG models with Markovian and non-Markovian approximations indicate that including the memory effects using NM-DPD yields similar results as the Markovian-based DPD if the system has clear time scale separation. However, for systems with small separation of time scales, NM-DPD can reproduce correct short-time properties that are related to how the system responds to high-frequency disturbances, which cannot be captured by the Markovian-based DPD model.

  13. Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism

    Li, Zhen; Bian, Xin; Li, Xiantao; Karniadakis, George Em

    2015-12-01

    The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces is often employed to simplify the formulation of coarse-grained (CG) models and numerical implementations. However, when the time scales of a system are not clearly separated, the memory effects become strong and the Markovian assumption becomes inaccurate. To this end, we incorporate memory effects into CG modeling by preserving non-Markovian interactions between CG variables, and the memory kernel is evaluated directly from microscopic dynamics. For a specific example, molecular dynamics (MD) simulations of star polymer melts are performed while the corresponding CG system is defined by grouping many bonded atoms into single clusters. Then, the effective interactions between CG clusters as well as the memory kernel are obtained from the MD simulations. The constructed CG force field with a memory kernel leads to a non-Markovian dissipative particle dynamics (NM-DPD). Quantitative comparisons between the CG models with Markovian and non-Markovian approximations indicate that including the memory effects using NM-DPD yields similar results as the Markovian-based DPD if the system has clear time scale separation. However, for systems with small separation of time scales, NM-DPD can reproduce correct short-time properties that are related to how the system responds to high-frequency disturbances, which cannot be captured by the Markovian-based DPD model.

  14. Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism.

    Li, Zhen; Bian, Xin; Li, Xiantao; Karniadakis, George Em

    2015-12-28

    The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces is often employed to simplify the formulation of coarse-grained (CG) models and numerical implementations. However, when the time scales of a system are not clearly separated, the memory effects become strong and the Markovian assumption becomes inaccurate. To this end, we incorporate memory effects into CG modeling by preserving non-Markovian interactions between CG variables, and the memory kernel is evaluated directly from microscopic dynamics. For a specific example, molecular dynamics (MD) simulations of star polymer melts are performed while the corresponding CG system is defined by grouping many bonded atoms into single clusters. Then, the effective interactions between CG clusters as well as the memory kernel are obtained from the MD simulations. The constructed CG force field with a memory kernel leads to a non-Markovian dissipative particle dynamics (NM-DPD). Quantitative comparisons between the CG models with Markovian and non-Markovian approximations indicate that including the memory effects using NM-DPD yields similar results as the Markovian-based DPD if the system has clear time scale separation. However, for systems with small separation of time scales, NM-DPD can reproduce correct short-time properties that are related to how the system responds to high-frequency disturbances, which cannot be captured by the Markovian-based DPD model. PMID:26723613

  15. Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism

    The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces is often employed to simplify the formulation of coarse-grained (CG) models and numerical implementations. However, when the time scales of a system are not clearly separated, the memory effects become strong and the Markovian assumption becomes inaccurate. To this end, we incorporate memory effects into CG modeling by preserving non-Markovian interactions between CG variables, and the memory kernel is evaluated directly from microscopic dynamics. For a specific example, molecular dynamics (MD) simulations of star polymer melts are performed while the corresponding CG system is defined by grouping many bonded atoms into single clusters. Then, the effective interactions between CG clusters as well as the memory kernel are obtained from the MD simulations. The constructed CG force field with a memory kernel leads to a non-Markovian dissipative particle dynamics (NM-DPD). Quantitative comparisons between the CG models with Markovian and non-Markovian approximations indicate that including the memory effects using NM-DPD yields similar results as the Markovian-based DPD if the system has clear time scale separation. However, for systems with small separation of time scales, NM-DPD can reproduce correct short-time properties that are related to how the system responds to high-frequency disturbances, which cannot be captured by the Markovian-based DPD model

  16. Coarse-grained simulation of lipid vesicles with ``n-atic'' orientational order

    Geng, Jun; Selinger, Jonathan; Selinger, Robin

    2012-02-01

    We perform coarse-grained simulation studies of fluid lipid vesicles with in-plane ``n-atic'' orientational order associated with the shape of lipid head group, to test the theoretical predictions of Park, Lubensky and MacKintosh [1] for resulting vesicle shape and defect structures. Our simulation model uses a single layer coarse-grained implicit-solvent approach proposed by Yuan et al [2], with addition of an extra vector degree of freedom representing in-plane orientational order. We carry out simulation studies for n=1 to 6, examining in each case the spatial distribution of defects and resulting deformation of the vesicle. An initially spherical vesicle (genus zero) with n-atic order has a ground state with 2n vortices of strength 1/n, as expected, but the observed equilibrium shapes are sometimes quite different from those predicted theoretically. For the n=1 case, we find that the vesicle may become trapped in a disordered, long-lived metastable state with extra +/- defects whose pair-annihilation is inhibited by local changes in membrane curvature, and thus may never reach its predicted ground state. [4pt] [1] J. Park, T. C. Lubensky, and F. C. MacKintosh, Europhys. Lett. 20, 279 (1992)[0pt] [2] H. Yuan, C. Huang, Ju Li, G. Lykotrafitis, and S. Zhang, Phys. Rev. E 82, 011905 (2010)

  17. Deviation of permeable coarse-grained boundary resistance from Nikuradse's observations

    Cheng, Nian-Sheng; Liu, Xingnian; Chen, Xingwei; Qiao, Changkai

    2016-02-01

    Nikuradse's (1933) rough pipe study is enormously influential in the understanding of flow resistance over a sediment bed. However, the rough boundary employed in Nikuradse's study differs from permeable sediment beds in rivers. This implies that the results derived from the rough pipe experiments may not be applicable for flows over a permeable coarse-grained bed. The present study aimed to explore to what extent the flow resistance of a permeable coarse-grained boundary deviates from the Nikuradse's observations. Experiments were conducted with rough pipes, which were prepared by overlaying the inner wall with one to four layers of spherical beads. The single layer roughness resembles the experimental setup reported in Nikuradse's study, while the multilayer of grains allows significant flow to pass through the porous roughness layer. In addition, the ratio of grain diameter, k, to pipe diameter, d, was chosen to be one to two orders greater than the range (0.001 open channel resistance in the presence of large-scale roughness. The measurements also suggest the existence of a laminar flow regime, in which the friction factor is inversely proportional to the Reynolds number. The observed variations in the flow resistance are attributed to both wall permeability and large-scale roughness.

  18. Conformational Properties of Comb-Like Polyelectrolytes: A Coarse-Grained MD Study.

    Ghelichi, Mahdi; Eikerling, Michael H

    2016-03-17

    This article presents a coarse-grained molecular dynamics study of single comb-like polyelectrolyte or ionomer chains in aqueous solution. The model polymer is comprised of a hydrophobic backbone chain with grafted side chains that terminate in anionic headgroups. The comb-polymer is modeled at a coarse-grained level with implicit treatment of the solvent. The computational study rationalizes conformational properties of the backbone chain and localization of counterions as functions of side chain length, grafting density of side chains, backbone stiffness, and counterion valence. The main interplay that determines the ionomer properties unfolds between electrostatic interactions among charged groups, hydrophobic backbone interactions, and steric effects induced by the pendant side chains. Depending on the density of branching sites, we have found two opposing effects of side chain length on the backbone gyration radius and local persistence length. Variation in comb-polyelectrolyte architecture is shown to have nontrivial effects on the localization of mobile counterions. Changes in Bjerrum length and counterion valence are also shown to alter the strength of Coulomb interactions and emphasize the role of excluded-volume effects on controlling the backbone conformational behavior. The results of simulations are in qualitative agreement with existing experimental and theoretical studies. The comprehensive conformational picture provides a framework for future studies of comb-polyelectrolyte systems. PMID:26910617

  19. Macro-micromechanical approaches for non-coaxiality of coarse grained soils

    2011-01-01

    For coarse grained soils,their principal stress directions may change when the water level of embankment dam varies instantaneously.In this loading case,the principal directions of stress and strain rate will become non-coaxial.In an effort to model non-coaxial behavior,a modified three-dimensional non-coaxial model is developed in the context of vertex yield(tangent plasticity) theory.Discrete Element Method(PFC) incorporating user-defined interparticle contact models is also employed to gain an insight into microscopic mechanism of non-coaxiality.The analysis focuses on non-coaxial behaviors under simple shear condition.It has been shown that the proposed non-coaxial model gives good predictions for non-coaxiality with reference to microscopic observations while the classical coaxial model fails to simulate the non-coaxial behaviors.In general,non-coaxiality as a result of the rotation of principal stress,is large at a small shear strain,and inclined to become negligible with increasing shear strain.For coarse grained soils,their non-coaxiality tends to largely depend on the initial normal pressure,where a larger degree of non-coaxiality can be observed at a higher pressure.

  20. An Impulse-C Hardware Accelerator for Packet Classification Based on Fine/Coarse Grain Optimization

    O. Ahmed

    2013-01-01

    Full Text Available Current software-based packet classification algorithms exhibit relatively poor performance, prompting many researchers to concentrate on novel frameworks and architectures that employ both hardware and software components. The Packet Classification with Incremental Update (PCIU algorithm, Ahmed et al. (2010, is a novel and efficient packet classification algorithm with a unique incremental update capability that demonstrated excellent results and was shown to be scalable for many different tasks and clients. While a pure software implementation can generate powerful results on a server machine, an embedded solution may be more desirable for some applications and clients. Embedded, specialized hardware accelerator based solutions are typically much more efficient in speed, cost, and size than solutions that are implemented on general-purpose processor systems. This paper seeks to explore the design space of translating the PCIU algorithm into hardware by utilizing several optimization techniques, ranging from fine grain to coarse grain and parallel coarse grain approaches. The paper presents a detailed implementation of a hardware accelerator of the PCIU based on an Electronic System Level (ESL approach. Results obtained indicate that the hardware accelerator achieves on average 27x speedup over a state-of-the-art Xeon processor.

  1. A coarse-grained model to study calcium activation of the cardiac thin filament

    Zhang, Jing; Schwartz, Steven

    2015-03-01

    Familial hypertrophic cardiomyopathy (FHC) is one of the most common heart disease caused by genetic mutations. Cardiac muscle contraction and relaxation involve regulation of crossbridge binding to the cardiac thin filament, which regulates actomyosin interactions through calcium-dependent alterations in the dynamics of cardiac troponin (cTn) and tropomyosin (Tm). An atomistic model of cTn complex interacting with Tm has been studied by our group. A more realistic model requires the inclusion of the dynamics of actin filament, which is almost 6 times larger than cTn and Tm in terms of atom numbers, and extensive sampling of the model becomes very resource-demanding. By using physics-based protein united-residue force field, we introduce a coarse-grained model to study the calcium activation of the thin filament resulting from cTn's allosteric regulation of Tm dynamics on actin. The time scale is much longer than that of all-atom molecular dynamics simulation because of the reduction of the degrees of freedom. The coarse-grained model is a good template for studying cardiac thin filament mutations that cause FHC, and reduces the cost of computational resources.

  2. Parameters influencing the preparation of coarse grained Al{sub 2}O{sub 3} ceramics

    Kosmos, A. [Institut za Elektroniko in Vakuumsko Tehniko, Ljubljana (Slovenia); Susnik, D.; Kolar, D. [Institut za Elektroniko in Vakuumsko Tehniko, Ljubljana (Slovenia)]|[Jozef Stefan Inst., Jamova, Ljubljana (Slovenia)

    1997-12-31

    Metal-ceramic seals are widely used in high vacuum technology. High alumina ceramic is one of the ceramics used in these seals. Coarse grained ceramics with average grain diameter from 15 to 20 {mu}m and densities over 3.70 g/cm{sup 3} are required. In the present work 98% Al{sub 2}O{sub 3} ceramics with additives from the CaO-SiO{sub 2} and CaO-MgO-SiO{sub 2} systems were investigated. The influence of sintering conditions, additive composition and starting alumina powder on densification and microstructure development was studied. The most suitable microstructures with average grain diameters of 14 and 20 {mu}m were achieved with a coarse grained starting alumina powder and an additive composition of 35% CaO, 5% MgO, 60% SiO{sub 2} or 40% CaO and 60% SiO{sub 2}, with prolonged sintering at 1700 C. The microstructures have a wide grain size distribution. (orig.) 11 refs.

  3. Path statistics, memory, and coarse-graining of continuous-time random walks on networks

    Manhart, Michael; Kion-Crosby, Willow; Morozov, Alexandre V.

    2015-12-01

    Continuous-time random walks (CTRWs) on discrete state spaces, ranging from regular lattices to complex networks, are ubiquitous across physics, chemistry, and biology. Models with coarse-grained states (for example, those employed in studies of molecular kinetics) or spatial disorder can give rise to memory and non-exponential distributions of waiting times and first-passage statistics. However, existing methods for analyzing CTRWs on complex energy landscapes do not address these effects. Here we use statistical mechanics of the nonequilibrium path ensemble to characterize first-passage CTRWs on networks with arbitrary connectivity, energy landscape, and waiting time distributions. Our approach can be applied to calculating higher moments (beyond the mean) of path length, time, and action, as well as statistics of any conservative or non-conservative force along a path. For homogeneous networks, we derive exact relations between length and time moments, quantifying the validity of approximating a continuous-time process with its discrete-time projection. For more general models, we obtain recursion relations, reminiscent of transfer matrix and exact enumeration techniques, to efficiently calculate path statistics numerically. We have implemented our algorithm in PathMAN (Path Matrix Algorithm for Networks), a Python script that users can apply to their model of choice. We demonstrate the algorithm on a few representative examples which underscore the importance of non-exponential distributions, memory, and coarse-graining in CTRWs.

  4. Simulation of ballistic performance of coarse-grained metals strengthened by nanotwinned regions

    Yang, G.; Guo, X.; Weng, G. J.; Zhu, L. L.; Ji, R.

    2015-12-01

    Coarse-grained (CG) metals strengthened by nanotwinned (NT) regions have both ultrahigh strength and good ductility. The presence of the NT regions contributes to their ultrahigh strength, while their good ductility is attributed to the recrystallized coarse grains. These characteristics make them a potential candidate for bullet-proof material. In this paper, numerical simulations based on the mechanism-based strain gradient plasticity and the Johnson-Cook failure criterion are carried out to investigate the effects of twin spacing and microstructural attributes on the ballistic performance of CG copper strengthened by NT regions. We investigate the performance of fourteen idealized microstructures, and find that smaller twin spacing and regular distribution of NT regions are more conducive to the promotion of the ballistic performance. We also uncover that the role of the shape of NT regions is significantly affected by twin spacing. Furthermore, we make a comparison with its CG counterpart without NTs, and find that microstructures with array arrangement of NT regions have higher limit velocities and smaller relative displacements than the single phase CG structure. This makes them a strong candidate for helmets and other personal protective equipments. It is believed that the simulated results could provide useful insights into the development of this advanced class of metals for ballistic protection.

  5. Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

    Heinemann, Thomas, E-mail: thomas.heinemann@tu-berlin.de; Klapp, Sabine H. L., E-mail: klapp@physik.tu-berlin.de [Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Palczynski, Karol, E-mail: karol.palczynski@helmholtz-berlin.de; Dzubiella, Joachim, E-mail: joachim.dzubiella@helmholtz-berlin.de [Institut für Physik, Humboldt Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Institut für Weiche Materie und Funktionale Materialen, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner Platz 1, 14109 Berlin (Germany)

    2015-11-07

    In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.

  6. Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

    Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu

    2011-10-01

    A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into "alpha helix" and "beta sheet" structures. The 5-residue polyalanine displays a substantial increase in the "beta strand" fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling.

  7. Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

    In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene

  8. Differences between real and particle-in-cell plasmas: effects of coarse-graining

    Melzani, Mickaël; Folini, Doris; Winisdoerffer, Christophe

    2013-01-01

    The PIC model relies on two building blocks. The first stems from the capability of computers to handle only up to $\\sim10^{10}$ particles, while real plasmas contain from $10^4$ to $10^{20}$ particles per Debye sphere: a coarse-graining step must be used, whereby of the order of $p\\sim10^{10}$ real particles are represented by a single computer superparticle. The second is field storage on a grid with its subsequent finite superparticle size. We introduce the notion of coarse-graining dependent quantities, i.e. physical quantities depending on the number $p$. They all derive from the plasma parameter $\\Lambda$, which we show to be proportional to $1/p$. We explore three examples: the rapid collision- and fluctuation-induced thermalization of plasmas with different temperatures, that scale with the number of superparticles per grid cell and are a factor $p\\sim10^{10}$ faster than in real plasmas; the high level of electrostatic fluctuations in a thermal plasma, with corrections due to the finite superparticle...

  9. The ELBA force field for coarse-grain modeling of lipid membranes.

    Mario Orsi

    Full Text Available A new coarse-grain model for molecular dynamics simulation of lipid membranes is presented. Following a simple and conventional approach, lipid molecules are modeled by spherical sites, each representing a group of several atoms. In contrast to common coarse-grain methods, two original (interdependent features are here adopted. First, the main electrostatics are modeled explicitly by charges and dipoles, which interact realistically through a relative dielectric constant of unity (ε(r = 1. Second, water molecules are represented individually through a new parametrization of the simple Stockmayer potential for polar fluids; each water molecule is therefore described by a single spherical site embedded with a point dipole. The force field is shown to accurately reproduce the main physical properties of single-species phospholipid bilayers comprising dioleoylphosphatidylcholine (DOPC and dioleoylphosphatidylethanolamine (DOPE in the liquid crystal phase, as well as distearoylphosphatidylcholine (DSPC in the liquid crystal and gel phases. Insights are presented into fundamental properties and phenomena that can be difficult or impossible to study with alternative computational or experimental methods. For example, we investigate the internal pressure distribution, dipole potential, lipid diffusion, and spontaneous self-assembly. Simulations lasting up to 1.5 microseconds were conducted for systems of different sizes (128, 512 and 1058 lipids; this also allowed us to identify size-dependent artifacts that are expected to affect membrane simulations in general. Future extensions and applications are discussed, particularly in relation to the methodology's inherent multiscale capabilities.

  10. Adaptive Hamiltonian and Riemann Manifold Monte Carlo Samplers

    Wang, Ziyu; MOHAMED, SHAKIR; De Freitas, Nando

    2013-01-01

    In this paper we address the widely-experienced difficulty in tuning Hamiltonian-based Monte Carlo samplers. We develop an algorithm that allows for the adaptation of Hamiltonian and Riemann manifold Hamiltonian Monte Carlo samplers using Bayesian optimization that allows for infinite adaptation of the parameters of these samplers. We show that the resulting sampling algorithms are ergodic, and that the use of our adaptive algorithms makes it easy to obtain more efficient samplers, in some ca...