Computer Simulation of Liquids

Cites (1,395)

Items 1,201–1,390 of 1,390

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3. Sampling the equilibrium kinetic network of Trp-cage in explicit solvent
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6. Virial-bias Monte Carlo methods
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7. Gibbs Ensemble Monte Carlo Simulations of Binary Mixtures of Methane, Difluoromethane, and Carbon Dioxide
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8. Symplectic algorithms for simulations of rigid-body systems using the exact solution of free motion
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9. Configurational constant pressure molecular dynamics
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10. Automatic, optimized interface placement in forward flux sampling simulations
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11. Density of States Partitioning Method for Calculating the Free Energy of Solids
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14. Reverse Nonequilibrium Molecular Dynamics Calculation of the Soret Coefficient in Liquid Heptane/Benzene Mixtures
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15. Constrained impulsive molecular dynamics
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16. Monte Carlo Calculations for the Two-Dimensional Triangular Lattice Gas: Supercritical Region
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17. Overview of neutral territory methods for the parallel evaluation of pairwise particle interactions
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18. Profile unbiased thermostat with dynamical streaming velocities
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19. A grand ensemble Monte Carlo study of krypton adsorbed on graphite
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20. Large‐scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis
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21. Influence of Solvent in Controlling Peptide–Surface Interactions
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22. Thermodynamic‐Scaling Methods in Monte Carlo and their Application to Phase Equilibria
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23. First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride
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24. Generalized form of the conserved quantity in constant-temperature molecular dynamics
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25. A unified methodological framework for the simulation of nonisothermal ensembles
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26. Parallel canonical Monte Carlo simulations through sequential updating of particles
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27. Optimal Allocation of Replicas to Processors in Parallel Tempering Simulations
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28. The Flexible Rare Event Sampling Harness System (FRESHS)
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29. Concurrency and parallelism in MC and MD simulations in physics
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30. On the Arnold cat map and periodic boundary conditions for planar elongational flow
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31. Polarizable Force Fields
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32. First-Principles Molecular Dynamics
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33. Elastic constants and dynamics in nematic liquid crystals
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34. The computer simulation of the dielectric properties of polar liquids. The dielectric constant and relaxation of liquid hydrogen chloride
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35. A quantum propagator for path-integral simulations of rigid molecules
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36. Spherical harmonic expansions of the angular pair correlation function in molecular fluids
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37. Evaluation of the pressure tensor and surface tension for molecular fluids with discontinuous potentials using the volume perturbation method
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38. Metropolis Monte Carlo simulation of fluids with multiparticle moves
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39. Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer
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40. The extension of simulation radial distribution functions to an arbitrary range by baxter's factorisation technique
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41. Solid phase properties and crystallization in simple model systems
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42. The ensemble switch method for computing interfacial tensions
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43. Comparison of splitting algorithms for the rigid body
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44. Chemical potentials in ionic systems from Monte Carlo simulations with distance-biased test particle insertions
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45. Angular Momentum Form of Verlet Algorithm for Rigid Molecules
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46. Hydrodynamic boundary conditions for confined fluids via a nonequilibrium molecular dynamics simulation
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47. Phase equilibria and fractionation in a polydisperse fluid
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48. Drug-Target Binding Investigated by Quantum Mechanical/Molecular Mechanical (QM/MM) Methods
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49. Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture
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50. Equation of state of fused hard spheres revisited
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51. Theoretical advances in the dissolution studies of mineral–water interfaces
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52. Efficient treatment of out-of-plane bend and improper torsion interactions in MM2, MM3, and MM4 molecular mechanics calculations
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53. Domain growth in cholesteric blue phases: Hybrid lattice Boltzmann simulations
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54. A convective replica‐exchange method for sampling new energy basins
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55. An efficient and extensible format, library, and API for binary trajectory data from molecular simulations
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56. Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions
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57. Lekner summations and Ewald summations for quasi-two dimensional systems
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58. New Monte Carlo Algorithm: Entropic Sampling
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59. Triple-Dipole Potentials in Classical Nonpolar Fluids
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60. Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm
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61. Analytical first derivatives of the RE-squared interaction potential
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62. Effect of kinetic and configurational thermostats on calculations of the first normal stress coefficient in nonequilibrium molecular dynamics simulations
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63. Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations
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64. Comparison of the Extended Isotropic Periodic Sum and Particle Mesh Ewald Methods for Simulations of Lipid Bilayers and Monolayers
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65. Trajectory NG: portable, compressed, general molecular dynamics trajectories
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66. Statistical Mechanics of Single-Occupancy Systems of Spheres, Disks, and Rods
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67. Some comments on Monte Carlo and molecular dynamics methods
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68. Efficient extraction of free energy profiles from nonequilibrium experiments
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69. Calculation of membrane bending rigidity using field-theoretic umbrella sampling
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70. Lateral Pressure Profiles in Lipid Membranes: Dependence on Molecular Composition
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71. Optimizing transition interface sampling simulations
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72. Overcoming barriers in trajectory space: Mechanism and kinetics of rare events via Wang–Landau enhanced transition path sampling
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73. A New Leapfrog Integrator of Rotational Motion. The Revised Angular-Momentum Approach
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74. An Efficient Algorithm to Perform Local Concerted Movements of a Chain Molecule
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75. Viscous properties of isotropic fluids composed of linear molecules: Departure from the classical Navier-Stokes theory in nano-confined geometries
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76. Towards understanding water: simulation of modified water models
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77. Phosphorus: First principle simulation of a liquid–liquid phase transition
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78. Efficient large-scale replica-exchange simulations on production infrastructure
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79. A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study
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80. Cluster Identification and Percolation Analysis Using a Recursive Algorithm
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81. Improving Random Number Generators in the Monte Carlo simulations via twisting and combining
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82. The Nature and Transport Mechanism of Hydrated Hydroxide Ions in Aqueous Solution
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83. Fixed-node quantum Monte Carlo for molecules
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84. Effective vibrational potentials of bromine in argon. Monte Carlo simulation in a mixed ensemble
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85. Computational techniques for spherical boundary conditions
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86. A Monte Carlo study of the classical octopolar solid
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87. A comparison of two Monte Carlo methods for computations in statistical mechanics
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88. A Monte Carlo off-lattice method: The slithering snake in a continuum
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89. Multiple time step update schemes for dissipative particle dynamics
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90. Surface structure of simple fluids
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91. Green’s function Monte Carlo method with exact imaginary-time propagation
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92. Boundary effects in the orientational ordering of adsorbed nitrogen
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93. Constant temperature molecular dynamics of a protein in water by high-order decomposition of the Liouville operator
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94. Solid-liquid coexistence of polydisperse fluids via simulation
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95. On mesh-based Ewald methods: Optimal parameters for two differentiation schemes
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96. The Melting Temperature of Liquid Water with the Effective Fragment Potential
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97. Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size
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98. Pseudo random coins show more heads than tails
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99. the theory of liquid crystals
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100. Evaluation of pressure tensor in constant-volume simulations of hard and soft convex bodies
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101. Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling
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102. Extension and evaluation of the multilevel summation method for fast long-range electrostatics calculations
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103. Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation
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104. Mapping the phase diagram for neon to a quantum Lennard-Jones fluid using Gibbs ensemble simulations
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105. Manifold Correction Method for the Nosé–Hoover and Nosé–Poincaré Molecular Dynamics Simulations
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106. Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms
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107. On the use of a weak-coupling thermostat in replica-exchange molecular dynamics simulations
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108. On the Fast Multipole Method for Computing the Energy of Periodic Assemblies of Charged and Dipolar Particles
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109. The flow of powders and of liquids of high viscosity
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110. On the computation of correlation functions in molecular dynamics experiments
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111. Symplectic integrator for molecular dynamics of a protein in water
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112. Pseudo Random Coins Show More Heads Than Tails
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113. Some considerations of surface tension
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114. Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations
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115. SPAM-based recipes for continuum simulations
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116. Multilevel Summation Method for Electrostatic Force Evaluation
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117. Liquid-gas asymmetry and the wave-vector-dependent surface tension
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118. Transient molecular dynamics simulations of viscosity for simple fluids
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119. ls1 mardyn: The massively parallel molecular dynamics code for large systems
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120. Propagating Director Bend Fluctuations in Nematic Liquid Crystals
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121. Molecular Dynamics Simulation of Viscous Flow and Heat Conduction in Liquid Crystals
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124. Galilean-invariant Nosé-Hoover-type thermostats
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125. Methods and Parameters for Membrane Simulations
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126. Solid–liquid phase equilibria for mixtures containing diatomic Lennard–Jones molecules
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127. Density Profiles of Liquid/Vapor Interfaces Away from Their Critical Points
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128. The lattice Boltzmann method for complex flows
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129. MOSAIC: A Data Model and File Formats for Molecular Simulations
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130. The Gay‐Berne mesogen: a paradigm shift?
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131. Monte Carlo in Statistical mechanics: Choosing between alternative transition matrices
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132. Evaluation of the viscosities of a liquid crystal model system by shear flow simulation
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133. A practical perspective on the implementation of hyperdynamics for accelerated simulation
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134. Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics
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135. A molecular simulation study of the protection of insulin bioactive structure by trehalose
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136. Novel Monte Carlo Molecular Simulation Scheme Using Identity-Altering Elementary Moves for the Calculation of Structure and Thermodynamic Properties of Polyolefin Blends
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137. Mesoscale hydrodynamics simulations of particle suspensions under shear flow: From hard to ultrasoft colloids
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139. Efficient compression of molecular dynamics trajectory files
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140. Statistical Mechanics
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141. Path Integral Monte Carlo
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142. Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems
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143. Computer simulations of a rough sphere fluid I
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144. A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations
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145. Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systems
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146. Algorithm for constant-pressure Monte Carlo simulation of crystalline solids
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147. The director and molecular dynamics of the field-induced alignment of a Gay–Berne nematic phase: An isothermal-isobaric nonequilibrium molecular dynamics simulation study
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148. Boundary conditions on hydrodynamics in simulations of dense suspensions
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149. Application of the uniform source‐and‐sink scheme to molecular dynamics calculation of the self‐diffusion coefficient of fluids
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150. A charge-modified general amber force field for phospholipids: improved structural properties in the tensionless ensemble
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151. Monte Carlo calculations in statistical mechanics
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152. Molecular dynamics simulation of planar elongational flow in a nematic liquid crystal based on the Gay–Berne potential
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153. Improved grand canonical sampling of vapour-liquid transitions
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155. Intermolecular spectroscopy and computer simulations
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156. Cluster algorithm to perform parallel Monte Carlo simulation of atomistic systems
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157. On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension
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158. Molecular Dynamics Simulation of a Small Drop of Liquid Argon
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159. Free Energy Surfaces from Single‐Molecule Force Spectroscopy
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160. An efficient parallel algorithm for non-equilibrium molecular dynamics simulations of very large systems in planar Couette flow
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161. 5.16 Computer Simulation of Membrane Dynamics
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162. Designing reversible measure invariant algorithms with applications to molecular dynamics
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163. Comment on the configuration space diffusion criterion for optimization of the force bias Monte Carlo method
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164. Crystal growth from a supersaturated melt: Relaxation of the solid-liquid dynamic stiffness
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165. Efficient Volume Changes in Constant-Pressure Monte Carlo Simulations
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166. Efficient sampling of rare event pathways: from simple models to nucleation
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167. Simulations of Interfacial Phenomena in Soft Condensed Matter and Nanoscience
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171. Fixed-Node Quantum Monte Carlo for Molecules.
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173. Linearized Path Integral Methods for Quantum Time Correlation Functions
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174. Freezing of Polydisperse Hard Spheres
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175. Modeling Protein Folding Pathways
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179. Escorted free energy simulations
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180. Equivalence of nonequilibrium algorithms for simulations of planar Couette flow in confined fluids
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181. The Quantum Mechanics of Assemblies of Interacting Particles
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182. Simulation studies of the 2-D melting mechanism
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184. Optimum Monte-Carlo Sampling Using Markov Chains
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186. The rotational wigner function
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