Search Results

• A Multiscale Algorithm to Drastically Reduce Computational Times when Simulating Liquid/Solid Interaction at Atomic Resolution with Realistic Hydrodynamics Effects

  Fan Li, Ivan Korotkin, Sergey Karabasov

  2026-02-15

  3757 146 Pages:475-512

• An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations

  Cheng Yuan, Jerry Zhijian Yang & Xiantao Li

  2019-02-25

  46520 5643 Pages:192-205

• Salt Dependent Association of Novel Mutants of TATA-Binding Proteins to DNA: Predictions from Theory and Experiments

  Johan H. Bredenberg & Marcia O. Fenley

  2008-03-01

  39285 4026 Pages:1132-1153

• Decomposition of Molecular Motions into Translational, Rotational, and Intramolecular Parts by a Projection Operator Technique

  F. Y. Hansen & H. Taub

  2018-03-24

  37188 3997 Pages:231-246

• Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as Test Case for Lattice Boltzmann — All Atom Molecular Dynamics Coupling

  Marco Lauricella, Letizia Chiodo, Fabio Bonaccorso, Mihir Durve, Andrea Montessori, Adriano Tiribocchi, Alessandro Loppini, Simonetta Filippi, Sauro Succi

  2023-02-20

  44194 3905 Pages:57-76

• Coarse-Grained Molecular Dynamics Simulation of DPPC Lipid Bilayers: Size Effect on Structural and Dynamic Properties

  Bei Li

  2018-08-21

  46559 3603 Pages:1476-1487

• Self-Propelled Jump Regime in Nanoscale Droplet Collisions: A Molecular Dynamics Study

  Yi Ran Zhang, Xi Zhuo Jiang, Yi Ran Chen & Kai Hong Luo

  2020-07-31

  51123 3288 Pages:1191-1201

• A Continuum-Atomistic Multi-Timescale Algorithm for Micro/Nano Flows

  Jin Liu, Shiyi Chen, Xiaobo Nie & Mark O. Robbins

  2008-11-05

  37156 4445 Pages:1279-1291

• Molecular Hydrodynamics of the Moving Contact Line in Two-Phase Immiscible Flows

  Tiezheng Qian, Xiao-Ping Wang & Ping Sheng

  2018-03-22

  41163 4899 Pages:1-52 Open-access

• An Algorithm for the Stochastic Simulation of Gene Expression and Heterogeneous Population Dynamics

  Daniel A. Charlebois, Jukka Intosalmi, Dawn Fraser & Mads Kærn

  2011-09-01

  38480 4380 Pages:89-112

• Peridynamic State-Based Models and the Embedded-Atom Model

  Pablo Seleson, Michael L. Parks & Max Gunzburger

  2014-01-05

  41338 4506 Pages:179-205

• Dimension-Free Ergodicity of Path Integral Molecular Dynamics

  Xuda Ye, Zhennan Zhou

  2025-09-18

  4380 354 Pages:1355-1388

• Smart Wall Model for Molecular Dynamics Simulations of Nanoscale Gas Flows

  Murat Barisik, Bohung Kim & Ali Beskok

  2010-07-01

  40269 4512 Pages:977-993

• Defect Formation Mechanisms and Point Defect Concentrations in the Anion Sublattice of Uranium Dioxide: Molecular Dynamics Study

  M. A. Kovalenko, A. Ya. Kupryazhkin & Sanjeev K. Gupta

  2018-10-11

  44697 3513 Pages:461-480

• RBMD: A Molecular Dynamics Package Enabling to Simulate 10 Million All-Atom Particles in a Single Graphics Processing Unit

  Weihang Gao, Teng Zhao, Yongfa Guo, Jiuyang Liang, Huan Liu, Maoying Luo, Zedong Luo, Wei Qin, Yichao Wang, Qi Zhou, Shi Jin, Zhenli Xu

  2026-01-15

  3181 224 Pages:296-322

• Parallel Molecular Dynamics with Irregular Domain Decomposition

  Mauro Bisson, Massimo Bernaschi & Simone Melchionna

  2011-10-01

  39918 4101 Pages:1071-1088

• Molecular Dynamics Simulations of Nanoparticle Interactions with a Planar Wall: Does Shape Matter?

  Andreas Fuchs, David Kauzlaric, Andreas Greiner, Sauro Succi & Jan. G. Korvink

  2020-07-31

  40411 3842 Pages:900-915

• Efficient Grid Treatment of the Time Dependent Schrödinger Equation for Laser-Driven Molecular Dynamics

  Fang Li, Xiangying Hao, Xiaogang Li

  2013-05-05

  40782 4257 Pages:1389-1407

• Review of Feynman's Path Integral in Quantum Statistics: From the Molecular Schrödinger Equation to Kleinert's Variational Perturbation Theory

  Kin-Yiu Wong

  2020-07-31

  43116 5972 Pages:853-894 Open-access

• Quantum Stochastic Model for Spin Dynamics in Magnetic Systems

  Omar Morandi

  2019-04-28

  45391 3171 Pages:681-699

• Variational Boundary Conditions for Molecular Dynamics Simulations of Solids at Low Temperature

  X. Li & W. E

  2018-03-22

  39704 4199 Pages:135-175

• Measuring the Spontaneous Curvature of Bilayer Membranes by Molecular Dynamics Simulations

  Han Wang, Dan Hu & Pingwen Zhang

  2013-08-05

  43407 4360 Pages:1093-1106

• Quantum Dynamics in Continuum for Proton Transport I: Basic Formulation

  Duan Chen & Guo-Wei Wei

  2013-01-05

  40949 4399 Pages:285-324

• An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids

  Jingrun Chen & Pingbing Ming

  2011-10-01

  39368 4393 Pages:70-89

• Analytical and Computational Studies of Correlations of Hydrodynamic Fluctuations in Shear Flow

  Xin Bian, Mingge Deng & George Em Karniadakis

  2018-07-03

  46928 5204 Pages:93-117

• Poisson-Boltzmann Solvents in Molecular Dynamics Simulations

  Jun Wang, Chunhu Tan, Yu-Hong Tan, Qiang Lu & Ray Luo

  2008-03-01

  39929 4126 Pages:1010-1031

• The GROMACS and NAMD Software Packages Comparison

  A. H. Poghosyan, G. A. Yeghiazaryan, H. H. Gharabekyan & A. A. Shahinyan

  2006-01-01

  42005 4581 Pages:736-743