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

  4046 232 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

  46626 5718 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

  39368 4063 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

  37277 4060 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

  44298 3991 Pages:57-76

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

  Bei Li

  2018-08-21

  46680 3661 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

  51226 3322 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

  37243 4484 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

  41256 4966 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 Kaern

  2011-09-01

  38579 4439 Pages:89-112

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

  Pablo Seleson, Michael L. Parks, Max Gunzburger

  2014-01-05

  41422 4577 Pages:179-205

• Dimension-Free Ergodicity of Path Integral Molecular Dynamics

  Xuda Ye, Zhennan Zhou

  2025-09-18

  4565 406 Pages:1355-1388

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

  Murat Barisik, Bohung Kim, Ali Beskok

  2010-07-01

  40384 4542 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

  44783 3542 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

  3538 366 Pages:296-322

• Parallel Molecular Dynamics with Irregular Domain Decomposition

  Mauro Bisson, Massimo Bernaschi, Simone Melchionna

  2011-10-01

  40007 4134 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

  40510 3886 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

  40864 4296 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

  43247 6083 Pages:853-894 Open-access

• Quantum Stochastic Model for Spin Dynamics in Magnetic Systems

  Omar Morandi

  2019-04-28

  45480 3202 Pages:681-699

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

  Xiantao Li, E. Weinan

  2018-03-22

  39794 4286 Pages:135-175

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

  Han Wang, Dan Hu, Pingwen Zhang

  2013-08-05

  43533 4389 Pages:1093-1106

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

  Duan Chen, Guo-Wei Wei

  2013-01-05

  41040 4476 Pages:285-324

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

  Jingrun Chen, Pingbing Ming

  2011-10-01

  39443 4456 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

  47044 5265 Pages:93-117

• Poisson-Boltzmann Solvents in Molecular Dynamics Simulations

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

  2008-03-01

  40017 4164 Pages:1010-1031

• The GROMACS and NAMD Software Packages Comparison

  Armen H. Poghosyan, Grigor A. Yeghiazaryan, Hrant H. Charabekyan, Aram A. Shahinyan

  2006-01-01

  42128 4699 Pages:736-743