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Research article

First published 2016-10

Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study

Marcus Wieder, Ugo Perricone, Thomas Seidel [...]

Natural Product Communications

Open access

Research article

First published 2012

Homology Modeling and Molecular Dynamics Simulation Studies of a Marine Alkaline Protease

Xiaofeng Ji, Wei Wang, Yuan Zheng [...]

Bioinformatics and Biology Insights

Open access

Research article

First published 2024-01

Proposal of pharmacophore model for HIV reverse transcriptase inhibitors: Combined mutational effect analysis,molecular dynamics,molecular docking and pharmacophore modeling study

Azzeddine Annan, Noureddine Raiss, Sanae Lemrabet [...]

International Journal of Immunopathology and Pharmacology

Open access

Research article

First published 2023-11

Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model

Vincent Dötschel, Sebastian Pfaller, Maximilian Ries

Polymers and Polymer Composites

Open access

Research article

First published 2021-2

Research on car-following model based on molecular dynamics

Yanfeng Jia, Dayi Qu, Lewei Han [...]

Advances in Mechanical Engineering

Retricted access

Research article

First published 2018-12

Modeling Shear Viscosity of Asphalt through Nonequilibrium Molecular Dynamics Simulation

Yongjie Ding, Baoshan Huang, Xiang Shu

Transportation Research Record: Journal of the Transportation Research Board

Open access

Review article

First published 2008

Coarse-Grained Models Reveal Functional Dynamics – II. Molecular Dynamics Simulation at the Coarse-Grained Level – Theories and Biological Applications

Choon-Peng Chng, Lee-Wei Yang

Bioinformatics and Biology Insights

Retricted access

Research article

First published 2017-3

Investigation of the vibration and buckling of graphynes: A molecular dynamics-based finite element model

Saeed Rouhi, Tayyeb Pour Reza, Babak Ramzani [...]

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

Open access

Research article

First published 2024-12

A novel computational model based on molecular chain dynamics: Quantification and evaluation of interfacial interactions in polymer-based composite materials

Rui Li, Yang Xu, Kaihu Zhang [...]

Composites and Advanced Materials

Retricted access

Research article

First published 2020-7

Model-driven design of bioactive glasses: from molecular dynamics through machine learning

Maziar Montazerian, Edgar D. Zanotto, John C. Mauro

International Materials Reviews

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