Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives

[1]  E. M. Lifshitz,et al.  Course in Theoretical Physics , 2013 .

[2]  Müller-Plathe,et al.  The Photoisomerization of cis-Stilbene Does Not Follow the Minimum Energy Path. , 1999, Angewandte Chemie.

[3]  Turkan Haliloglu,et al.  Detection of the onset of demixing in simulations of polypropylene melts in which the chains differ only in stereochemical composition , 1999 .

[4]  Time scales for three processes in the interdiffusion across interfaces , 1999 .

[5]  F. Müller-Plathe,et al.  Automatic parameterization of force fields for liquids by simplex optimization , 1999, J. Comput. Chem..

[6]  Kurt Kremer,et al.  Spatial correlations in polycarbonates: Neutron scattering and simulation , 1999 .

[7]  Turkan Haliloglu,et al.  Simulations of rotational isomeric state models for poly(propylene) melts on a high coordination lattice , 1998 .

[8]  W. Mattice,et al.  Dynamics of bulk polyethylene on a high coordination lattice , 1998 .

[9]  W. Mattice,et al.  Diffusion of liquid n-alkanes: Free-volume and density effects , 1998 .

[10]  Kurt Kremer,et al.  From many monomers to many polymers: Soft ellipsoid model for polymer melts and mixtures , 1998 .

[11]  Wayne L. Mattice,et al.  Mapping of rotational isomeric state chains with asymmetric torsional potential energy functions on a high coordination lattice: Application to polypropylene , 1998 .

[12]  K. Binder,et al.  Statics and Dynamics of Bidisperse Polymer Melts: A Monte Carlo Study of the Bond-Fluctuation Model , 1998 .

[13]  W. V. van Gunsteren,et al.  Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution , 1998 .

[14]  Kurt Kremer,et al.  Simulation of Polymer Melts. II. From Coarse-Grained Models Back to Atomistic Description , 1998 .

[15]  Kurt Kremer,et al.  Simulation of polymer melts. I. Coarse‐graining procedure for polycarbonates , 1998 .

[16]  W. Mattice,et al.  Simulation of polyethylene thin films on a high coordination lattice , 1998 .

[17]  M. Klein,et al.  Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium , 1998 .

[18]  Hartmut Noltemeier,et al.  Geometric Modelling , 1998, Computing Supplement.

[19]  D. Y. Yoon,et al.  Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations , 1997 .

[20]  F. Müller-Plathe,et al.  Theoretical considerations about chiral PCBs and their methylthio and methylsulfonyl metabolites being possibly present as stable enantiomers , 1997 .

[21]  U. Suter,et al.  Atomistically Modeling the Chemical Potential of Small Molecules in Dense Polymer Microstructures. 2. Water Sorption by Polyamides , 1997 .

[22]  A. A. Gusev,et al.  Atomistically Modeling the Chemical Potential of Small Molecules in Dense Polymer Microstructures. 1. Method , 1997 .

[23]  R L Jernigan,et al.  Ideal architecture of residue packing and its observation in protein structures , 1997, Protein science : a publication of the Protein Society.

[24]  Pemra Doruker,et al.  Reverse Mapping of Coarse-Grained Polyethylene Chains from the Second Nearest Neighbor Diamond Lattice to an Atomistic Model in Continuous Space , 1997 .

[25]  A. A. Gusev Representative volume element size for elastic composites: A numerical study , 1997 .

[26]  W. V. Gunsteren,et al.  Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations , 1997, J. Comput. Chem..

[27]  B. Montanari,et al.  DENSITY FUNCTIONAL STUDY OF CRYSTALLINE POLYETHYLENE , 1997 .

[28]  R. R. Ernst,et al.  Local conformations in the glassy polycarbonate of 2,2-bis(4-hydroxyphenyl)propane (bisphenol-A) , 1997 .

[29]  Matthias Rehahn,et al.  Rotational Isomeric State Models in Macromolecular Systems , 1997 .

[30]  W. V. Gunsteren,et al.  Solvation of poly(vinyl alcohol) in water, ethanol and an equimolar water-ethanol mixture: structure and dynamics studied by molecular dynamics simulation , 1997 .

[31]  W F van Gunsteren,et al.  Protein structure prediction force fields: Parametrization with quasi‐newtonian dynamics , 1997, Proteins.

[32]  Junhan Cho,et al.  Estimation of Long-Range Interaction in Coarse-Grained Rotational Isomeric State Polyethylene Chains on a High Coordination Lattice , 1997 .

[33]  K. Binder,et al.  Monte Carlo simulations of polymer dynamics: Recent advances , 1997 .

[34]  Kurt Binder,et al.  Modeling polyethylene with the bond fluctuation model , 1997 .

[35]  Geerd H. F. Diercksen,et al.  Problem solving in computational molecular science : molecules in different environments , 1997 .

[36]  Michael Kotelyanskii,et al.  Building Large Amorphous Polymer Structures: Atomistic Simulation of Glassy Polystyrene , 1996 .

[37]  Quantification of conformational disorder in glassy polycarbonate by two-dimensional nuclear magnetic resonance spectroscopy , 1996 .

[38]  D. Heermann,et al.  Ellipsoidal potential parameterization for bisphenol-A polycarbonate , 1996 .

[39]  Rejection-free microcanonical Monte Carlo method , 1996 .

[40]  Florian Müller-Plathe,et al.  An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures , 1996 .

[41]  H Liu,et al.  A combined quantum/classical molecular dynamics study of the catalytic mechanism of HIV protease. , 1996, Journal of molecular biology.

[42]  Jozef Bicerano,et al.  Prediction of Polymer Properties , 1996 .

[43]  Berend Smit,et al.  Understanding molecular simulation: from algorithms to applications , 1996 .

[44]  K. Binder,et al.  On the equation of state for thermal polymer solutions and melts with attractive interaction , 1996 .

[45]  W. Thiel,et al.  Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches , 1996 .

[46]  W. Mattice,et al.  Rotational isomeric state models for polyoxyethylene and polythiaethylene on a high coordination lattice , 1996 .

[47]  D. Y. Yoon,et al.  Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments , 1996 .

[48]  W. Drugan,et al.  A micromechanics-based nonlocal constitutive equation and estimates of representative volume element size for elastic composites , 1996 .

[49]  M. Klein,et al.  The torsional potential of perfluoro n-alkanes: a density functional study , 1996 .

[50]  Wilfred F. van Gunsteren,et al.  Molecular Dynamics with a Quantum‐Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen , 1996 .

[51]  K. Schwarz,et al.  Struktur und Dynamik von Methanol in einem Zeolithen , 1996 .

[52]  K. Binder,et al.  Monte Carlo and molecular dynamics of condensed matter systems : euroconference on computer simulation in condensed matter physics and chemistry, Como, 3-28 July 1995 , 1996 .

[53]  Uwe Koch,et al.  Conformational dependence of the molecular charge distribution and its influence on intermolecular interactions , 1996 .

[54]  Wayne L. Mattice,et al.  Introduction of short and long range energies to simulate real chains on the 2nnd lattice , 1996 .

[55]  Evert Jan Baerends,et al.  A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules , 1995 .

[56]  P. D. Fleming,et al.  Structure and energy of thin films of poly-(1,4-cis-butadiene): A new atomistic approach , 1995 .

[57]  D. Y. Yoon,et al.  An optimized united atom model for simulations of polymethylene melts , 1995 .

[58]  K. Binder,et al.  Monte-Carlo Simulation of 3-Dimensional Glassy Polymer Melts: Reptation Versus Single Monomer Dynamics , 1995 .

[59]  Kari Laasonen,et al.  Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water , 1995 .

[60]  Wilfred F. van Gunsteren,et al.  Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling method , 1995 .

[61]  D. Heermann,et al.  A new model with non-spherical interactions for dense polymer systems , 1995 .

[62]  Wilfred F. van Gunsteren,et al.  A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation , 1995 .

[63]  A. A. Gusev,et al.  Relationship between Helium Transport and Molecular Motions in a Glassy Polycarbonate , 1995 .

[64]  José M. Pérez-Jordá,et al.  A density-functional study of van der Waals forces: rare gas diatomics. , 1995 .

[65]  W. V. Gunsteren,et al.  Force field parametrization by weak coupling. Re-engineering SPC water , 1995 .

[66]  K. Binder Monte Carlo and molecular dynamics simulations in polymer science , 1995 .

[67]  W. Mattice,et al.  New high-coordination lattice model for rotational isomeric state polymer chains , 1995 .

[68]  John O. Thomas,et al.  MOLECULAR DYNAMICS SIMULATION OF CRYSTALLINE POLY(ETHYLENE OXIDE) , 1994 .

[69]  H. Schlegel,et al.  Ab initio classical trajectory study of H2CO+H2 + CO dissociation , 1994 .

[70]  W. V. Gunsteren,et al.  Can Simple Quantum-Chemical Continuum Models Explain the Gauche Effect in Poly(ethylene oxide)? , 1994 .

[71]  D. Y. Yoon,et al.  Comparison of equilibrium and dynamic properties of polymethylene melts of n-C44H90 chains from simulations and experiments , 1994 .

[72]  Wolfgang Paul,et al.  A mapping of realistic onto abstract polymer models and an application to two bisphenol polycarbonates , 1994 .

[73]  Florian Müller-Plathe,et al.  Permeation of polymers — a computational approach , 1994 .

[74]  D. S. Pearson,et al.  Viscosity and self-diffusion coefficient of hydrogenated polybutadiene , 1994 .

[75]  K. Binder,et al.  The intermediate coherent scattering function of entangled polymer melts : a Monte Carlo test of des Cloizeaux' theory , 1994 .

[76]  A. A. Gusev,et al.  Elasticity of solid polymers as a result of thermal motions , 1994 .

[77]  Bernd Engels,et al.  Theoretical study of electron spin resonance parameters: H2CN and H2CO+ , 1994 .

[78]  D. Y. Yoon,et al.  Equilibrium and dynamic properties of polymethylene melts from molecular dynamics simulations. I. n-Tridecane , 1994 .

[79]  Adam Godzik,et al.  Lattice representations of globular proteins: How good are they? , 1993, J. Comput. Chem..

[80]  Andrei A. Gusev,et al.  Dynamics of small molecules in dense polymers subject to thermal motion , 1993 .

[81]  A. A. Gusev,et al.  Dynamics of light gases in rigid matrices of dense polymers , 1993 .

[82]  Richard H. Boyd,et al.  Molecular-dynamics simulation of diffusion of small penetrants in polymers , 1993 .

[83]  Donald E. Williams,et al.  Conformational dependence of electrostatic potential‐derived charges: Studies of the fitting procedure , 1993, J. Comput. Chem..

[84]  A. Godzik,et al.  A general method for the prediction of the three dimensional structure and folding pathway of globular proteins: Application to designed helical proteins , 1993 .

[85]  D. Theodorou,et al.  A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses , 1993 .

[86]  K. Binder,et al.  Monte Carlo modelling of the polymer glass transition , 1993 .

[87]  D. J. Tildesley,et al.  Computer simulation in chemical physics, NATO ASI Series C , 1993 .

[88]  Michael P. Allen,et al.  Computer simulation in chemical physics , 1993 .

[89]  J. Skolnick,et al.  Discretized model of proteins. I. Monte Carlo study of cooperativity in homopolypeptides , 1992 .

[90]  S. C. Rogers,et al.  Computational evidence for anomalous diffusion of small molecules in amorphous polymers , 1992 .

[91]  R. Butera,et al.  Entanglement constraints in polymer melts. A neutron spin echo study , 1992 .

[92]  Emily A. Carter,et al.  Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing , 1992 .

[93]  Bruce E. Rosen,et al.  Genetic Algorithms and Very Fast Simulated Reannealing: A comparison , 1992 .

[94]  J. McKechnie,et al.  Methods of generating dense relaxed amorphous polymer samples for use in dynamic simulations , 1992 .

[95]  K. Binder,et al.  Monte Carlo simulation of models for single polyethylene coils , 1992 .

[96]  K. Binder,et al.  Glass transition of polymer melts : a two-dimensional Monte Carlo study in the framework of the bond fluctuation method , 1992 .

[97]  N. G. Almarza,et al.  Monte Carlo simulation of liquid n-alkanes. I: Intramolecular structure and thermodynamics , 1992 .

[98]  H. Berendsen,et al.  Molecular dynamics simulation of the transport of small molecules across a polymer membrane , 1992 .

[99]  Juan J. de Pablo,et al.  Simulation of polyethylene above and below the melting point , 1992 .

[100]  Jozef Bicerano,et al.  Computational modeling of polymers , 1992 .

[101]  Daan Frenkel,et al.  Configurational bias Monte Carlo: a new sampling scheme for flexible chains , 1992 .

[102]  K. Sommer Correlation between primary chemical structure and property phenomena in polycondensates , 1991 .

[103]  Kurt Kremer,et al.  Dynamics of polymer solutions and melts. Reptation predictions and scaling of relaxation times , 1991 .

[104]  Kurt Kremer,et al.  Structure-property correlation of polymers, a Monte Carlo approach , 1991 .

[105]  F. Mueller-Plathe Calculation of the free energy for gas absorption in amorphous polypropylene , 1991 .

[106]  K. Binder,et al.  On the construction of coarse‐grained models for linear flexible polymer chains: Distribution functions for groups of consecutive monomers , 1991 .

[107]  K. Binder Monte Carlo simulation in polymer physics: Some recent developments , 1991 .

[108]  A Kolinski,et al.  Dynamic Monte Carlo simulations of a new lattice model of globular protein folding, structure and dynamics. , 1991, Journal of molecular biology.

[109]  Gusev,et al.  Theory for solubility in static systems. , 1991, Physical review. A, Atomic, molecular, and optical physics.

[110]  D. Waldeck Photoisomerization Dynamics of Stilbenes , 1991 .

[111]  G. Rutledge,et al.  Detailed atomistic simulation of oriented pseudocrystalline polymers and application to a stiff-chain aramid , 1991 .

[112]  G. Rutledge,et al.  Analysis of structure of polymorphism in poly(p-phenyleneterephthalamide) through correlation of simulation and experiment , 1991 .

[113]  K. G. Honnell,et al.  Local structure of polyethylene melts , 1991 .

[114]  Kurt Binder,et al.  Interdiffusion and self‐diffusion in polymer mixtures: A Monte Carlo study , 1991 .

[115]  Akio Kitao,et al.  Conformational dynamics of polypeptides and proteins in the dihedral angle space and in the cartesian coordinate space: Normal mode analysis of deca‐alanine , 1991 .

[116]  R. Roe Computer simulation of polymers , 1991 .

[117]  L. Duenkel,et al.  Topics in Current Physics , 1991 .

[118]  Kurt Kremer,et al.  CROSSOVER SCALING IN SEMIDILUTE POLYMER SOLUTIONS : A MONTE CARLO TEST , 1991 .

[119]  D. V. Krevelen Properties of Polymers , 1990 .

[120]  Kurt Kremer,et al.  Vectorized version of the bond fluctuation method for lattice polymers , 1990 .

[121]  J. I. Siepmann,et al.  A method for the direct calculation of chemical potentials for dense chain systems , 1990 .

[122]  M. Karplus,et al.  A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations , 1990 .

[123]  G. Grest,et al.  Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation , 1990 .

[124]  Geoffrey T. Parks,et al.  An Intelligent Stochastic Optimization Routine for Nuclear Fuel Cycle Design , 1990 .

[125]  H. Kleinert Path Integrals in Quantum Mechanics Statistics and Polymer Physics , 1990 .

[126]  S. A. Stern,et al.  Estimation of the free volume in polymers by means of a Monte Carlo technique , 1989 .

[127]  Richard H. Boyd,et al.  An off-lattice constant-pressure simulation of liquid polymethylene , 1989 .

[128]  L. Ingber Very fast simulated re-annealing , 1989 .

[129]  Wilfred F. van Gunsteren,et al.  Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications , 1989 .

[130]  Gordon M. Crippen,et al.  Distance Geometry and Molecular Conformation , 1988 .

[131]  Kurt Kremer,et al.  The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions , 1988 .

[132]  Kurt Kremer,et al.  Monte Carlo simulation of lattice models for macromolecules , 1988 .

[133]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[134]  A. Sokal,et al.  The pivot algorithm: A highly efficient Monte Carlo method for the self-avoiding walk , 1988 .

[135]  David Rigby,et al.  Molecular dynamics simulation of polymer liquid and glass. I. Glass transition , 1987 .

[136]  D. S. Pearson,et al.  Viscosity and self-diffusion coefficient of linear polyethylene , 1987 .

[137]  Kurt Wüthrich,et al.  The ellipsoid algorithm as a method for the determination of polypeptide conformations from experimental distance constraints and energy minimization , 1987 .

[138]  Ulrich W. Suter,et al.  Shape of unperturbed linear polymers: polypropylene , 1985 .

[139]  M. Bawendi,et al.  A Wiener integral model for stiff polymer chains , 1985 .

[140]  U. Suter,et al.  Detailed molecular structure of a vinyl polymer glass , 1985 .

[141]  K. Binder Applications of the Monte Carlo Method in Statistical Physics , 2012 .

[142]  Donald Geman,et al.  Stochastic Relaxation, Gibbs Distributions, and the Bayesian Restoration of Images , 1984, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[143]  Keith E. Gubbins,et al.  Theory of molecular fluids , 1984 .

[144]  C. D. Gelatt,et al.  Optimization by Simulated Annealing , 1983, Science.

[145]  H. Meirovitch A new method for simulation of real chains: scanning future steps , 1982 .

[146]  Hiroshi Wako,et al.  Distance-constraint approach to protein folding. II. Prediction of three-dimensional structure of bovine pancreatic trypsin inhibitor , 1982 .

[147]  M. Kalos,et al.  Investigations of model polymers: Dynamics of melts and statics of a long chain in a dilute melt of shorter chains , 1982 .

[148]  P. Gennes Scaling Concepts in Polymer Physics , 1979 .

[149]  Bruno H. Zimm,et al.  Internal condensation of a single DNA molecule , 1979 .

[150]  K. Binder Monte Carlo methods in statistical physics , 1979 .

[151]  J. L. Duda,et al.  A free‐volume interpretation of the influence of the glass transition on diffusion in amorphous polymers , 1978 .

[152]  N. H. Beebe,et al.  Polarization propagator calculations of frequency‐dependent polarizabilities, Verdet constants, and energy weighted sum rules , 1978 .

[153]  J. L. Duda,et al.  Diffusion in polymer—solvent systems. I. Reexamination of the free‐volume theory , 1977 .

[154]  Harold A. Scheraga,et al.  On the Use of Classical Statistical Mechanics in the Treatment of Polymer Chain Conformation , 1976 .

[155]  M. Levitt,et al.  Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.

[156]  W. Mattice Conformational Properties of a Molecule Consisting of Three Branches Emanating from a Common Atom, Evaluated Using Rotational Isomeric State Theory , 1976 .

[157]  F. T. Wall,et al.  Macromolecular dimensions obtained by an efficient Monte Carlo method without sample attrition , 1975 .

[158]  U. Suter,et al.  Epimerization of 2,4,6,8-tetramethylnonane and 2,4,6,8,10-pentamethylundecane, low molecular weight model compounds of polypropylene , 1975 .

[159]  Jean-Paul Ryckaert,et al.  Molecular dynamics of liquid n-butane near its boiling point , 1975 .

[160]  P. Flory,et al.  Foundations of Rotational Isomeric State Theory and General Methods for Generating Configurational Averages , 1974 .

[161]  S. Krimm,et al.  Crystal Structure of Poly(vinyl chloride) Single Crystals , 1973 .

[162]  H. Frisch,et al.  Effect of pressure on gas permeability coefficients. A new application of free volume theory , 1972 .

[163]  P. Gennes,et al.  Reptation of a Polymer Chain in the Presence of Fixed Obstacles , 1971 .

[164]  K. Freed Wiener Integrals and Models of Stiff Polymer Chains , 1971 .

[165]  N. Go,et al.  Ring Closure and Local Conformational Deformations of Chain Molecules , 1970 .

[166]  S. Edwards Theory of the single chain , 1970 .

[167]  M. Volkenstein,et al.  Statistical mechanics of chain molecules , 1970 .

[168]  Donald F. Adams,et al.  The Influence of Random Filament Packing on the Transverse Stiffness of Unidirectional Composites , 1969 .

[169]  L. Verlet Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .

[170]  Robert L. Jernigan,et al.  Conformational Energies of n-Alkanes and the Random Configuration of Higher Homologs Including Polymethylene , 1966 .

[171]  J. Ferry Viscoelastic properties of polymers , 1961 .

[172]  H. Fujita Diffusion in polymer-diluent systems , 1961 .

[173]  David Turnbull,et al.  Molecular Transport in Liquids and Glasses , 1959 .

[174]  M. Turner Stiffness and Deflection Analysis of Complex Structures , 1956 .

[175]  C. F. Curtiss,et al.  Molecular Theory Of Gases And Liquids , 1954 .

[176]  P. E. Rouse A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers , 1953 .

[177]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[178]  G. Porod Zusammenhang zwischen mittlerem Endpunktsabstand und Kettenlänge bei Fadenmolekülen , 1949 .

[179]  R. Courant Variational methods for the solution of problems of equilibrium and vibrations , 1943 .