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

  DOI:10.4208/cicp.OA-2024-0013

  4052 232 pp. 475-512

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

  Cheng Yuan, Jerry Zhijian Yang, Xiantao Li

  2019-02-25

  DOI:10.4208/cicp.OA-2018-0303

  46626 5719 pp. 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

  39372 4064 pp. 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

  37278 4060 pp. 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

  DOI:10.4208/cicp.OA-2022-0046

  44301 3994 pp. 57-76

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

  Bei Li

  2018-08-21

  DOI:10.4208/cicp.OA-2017-0056

  46684 3661 pp. 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

  DOI:10.4208/cicp.OA-2016-0253

  51228 3322 pp. 1191-1201

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

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

  2008-11-05

  37246 4484 pp. 1279-1291

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

  Tiezheng Qian, Xiao-Ping Wang, Ping Sheng

  2018-03-22

  41258 4968 pp. 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

  DOI:10.4208/cicp.280110.070510a

  38582 4439 pp. 89-112

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

  Pablo Seleson, Michael L. Parks, Max Gunzburger

  2014-01-05

  DOI:10.4208/cicp.081211.300413a

  41422 4579 pp. 179-205

• Dimension-Free Ergodicity of Path Integral Molecular Dynamics

  Xuda Ye, Zhennan Zhou

  2025-09-18

  DOI:10.4208/cicp.OA-2024-0004

  4565 408 pp. 1355-1388

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

  Murat Barisik, Bohung Kim, Ali Beskok

  2010-07-01

  DOI:10.4208/cicp.2009.09.118

  40390 4544 pp. 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

  DOI:10.4208/cicp.OA-2017-0190

  44784 3542 pp. 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

  DOI:10.4208/cicp.OA-2024-0156

  3546 367 pp. 296-322

• Parallel Molecular Dynamics with Irregular Domain Decomposition

  Mauro Bisson, Massimo Bernaschi, Simone Melchionna

  2011-10-01

  DOI:10.4208/cicp.140810.021210a

  40007 4134 pp. 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

  DOI:10.4208/cicp.391011.260112s

  40510 3889 pp. 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

  DOI:10.4208/cicp.121211.310512a

  40865 4297 pp. 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

  DOI:10.4208/cicp.140313.070513s

  43249 6091 pp. 853-894 Open Access

• Quantum Stochastic Model for Spin Dynamics in Magnetic Systems

  Omar Morandi

  2019-04-28

  DOI:10.4208/cicp.OA-2018-0151

  45480 3202 pp. 681-699

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

  Xiantao Li, E. Weinan

  2018-03-22

  39795 4286 pp. 135-175

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

  Han Wang, Dan Hu, Pingwen Zhang

  2013-08-05

  DOI:10.4208/cicp.230411.230312a

  43534 4390 pp. 1093-1106

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

  Duan Chen, Guo-Wei Wei

  2013-01-05

  DOI:10.4208/cicp.050511.050811s

  41040 4476 pp. 285-324

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

  Jingrun Chen, Pingbing Ming

  2011-10-01

  DOI:10.4208/cicp.270910.131110a

  39443 4456 pp. 70-89

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

  Xin Bian, Mingge Deng, George Em Karniadakis

  2018-07-03

  DOI:10.4208/cicp.OA-2017-0051

  47047 5265 pp. 93-117

• Poisson-Boltzmann Solvents in Molecular Dynamics Simulations

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

  2008-03-01

  40018 4165 pp. 1010-1031

• The GROMACS and NAMD Software Packages Comparison

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

  2006-01-01

  42130 4703 pp. 736-743