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Research article

First published 2004-6

Molecular Dynamics Simulations of Dna and Its Complexes

Syma Khalid, P.Mark Rodger

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2025

Assessing the Neurotoxicity of Bisphenol A Using Network Toxicology,Molecular Docking,and Molecular Dynamics Simulation

Wanyu Huang, Xuanyu Lin, Shuang Li [...]

International Journal of Toxicology

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Research article

First published 2016-2

Analysis of superhydrophobic material performance based on molecular dynamics simulations

J. Yan, G. Liu, T. Wang [...]

Surface Engineering

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Research article

First published 2002-8

A prototype of a Problem Solving Environment for an a priori Molecular Simulator on the Grid

Osvaldo Gervasi, Antonio Laganà, Francesco Sportolari

Journal of Computational Methods in Sciences and Engineering

Open access

Research article

First published 2022-8

Network Pharmacology,Molecular Docking and Molecular Dynamics Simulation Studies of the Molecular Targets and Mechanisms of ChuanKeZhi in the Treatment of COVID-19

Jiaying Yuan, Yiqing Zhu, Jiayi Zhao [...]

Natural Product Communications

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Research article

First published 2008-5

Coupling strategies for hybrid molecular—continuum simulation methods

M Kalweit, D Drikakis

Proceedings of the Institution of Mechanical Engineers,Part C: Journal of Mechanical Engineering Science

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Research article

First published 2022-5

Mechanical and tribological properties of polytetrafluoroethylene reinforced by nano-ZrO 2 : Molecular dynamic simulation

Mingkun Xu, Tingmei Wang, Qihua Wang [...]

High Performance Polymers

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Research article

First published 1998-3

Molecular dynamics simulation of ultra-thin lubricating films

Y-Z Hu, H Wang, Y Guo [...]

Proceedings of the Institution of Mechanical Engineers,Part J: Journal of Engineering Tribology

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Research article

First published 2013-8

Petascale molecular dynamics simulation of crystalline silicon on Tianhe-1A

Chaofeng Hou, Ji Xu, Peng Wang [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2016

Molecular dynamics simulation of carbon nanotube reinforced polyethylene composites

Rahul Anjana, Sumit Sharma, Amit Bansal

Journal of Composite Materials

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