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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 2004-6

Molecular Dynamics Simulations of Dna and Its Complexes

Syma Khalid, P.Mark Rodger

Progress in Reaction Kinetics and Mechanism

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Article commentary

First published 2009

Article Commentary: Graphical User Interfaces for Molecular Dynamics—Quo Vadis?

B. Knapp, W. Schreiner

Bioinformatics and Biology Insights

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Review article

First published 2024

A review on applications of molecular dynamics in additive manufacturing

Debashish Gogoi, Amit Kumar, Sangjukta Devi [...]

Journal of Micromanufacturing

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Research article

First published 2010-11

Useful Conservation Sums in Molecular Dynamics and Atomistics

Saeja O. Kim, Yoon Y. Earmme, Kyung-Suk Kim

Mathematics and Mechanics of Solids

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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 2020-1

Maximizing resource usage in multifold molecular dynamics with rCUDA

Javier Prades, Baldomero Imbernón, Carlos Reaño [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2024-1

GPU-based molecular dynamics of fluid flows: Reaching for turbulence

Daniil Pavlov, Vladislav Galigerov, Daniil Kolotinskii [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2014-12

Molecular dynamics study of nanoscale contact process for defective monocrystalline copper

Shengpeng Zhan, Xiaojing Yang, Yilin Chi

Proceedings of the Institution of Mechanical Engineers,Part N: Journal of Nanomaterials,Nanoengineering and Nanosystems

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Research article

First published 2017

Modification of S -Adenosyl- l -Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation

Usman Sumo Friend Tambunan, Mochammad Arfin Fardiansyah Nasution, Fauziah Azhima [...]

Drug Target Insights

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