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Molecular dynamics

Systematic Validation of Protein Force Fields against Experimental Data

Kresten Lindorff-Larsen, Paul Maragakis, [ ... ], David E. Shaw

The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

Lanlan Li, Qianqian Wang, [ ... ], Huanxiang Liu

Human Lactate Dehydrogenase A Inhibitors: A Molecular Dynamics Investigation

Yun Shi, B. Mario Pinto

A Novel Approach of Dynamic Cross Correlation Analysis on Molecular Dynamics Simulations and Its Application to Ets1 Dimer–DNA Complex

Kota Kasahara, Ikuo Fukuda, Haruki Nakamura

Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: An in silico insight

Mohd Imran Khan, Zainul A. Khan, [ ... ], Jae-Jun Dong

Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites

Gregory A. Ross, Garrett M. Morris, Philip C. Biggin

Effects of Dimethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Experiments In Silico and with Cells

Marie-Amélie de Ménorval, Lluis M. Mir, M. Laura Fernández, Ramon Reigada

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

Afolabi J. Owoloye, Funmilayo C. Ligali, [ ... ], Kolapo M. Oyebola

Going beyond Clustering in MD Trajectory Analysis: An Application to Villin Headpiece Folding

Aruna Rajan, Lydia Freddolino, Klaus Schulten

In Silico Analysis of Single Nucleotide Polymorphism (SNPs) in Human β-Globin Gene

Mohammed Alanazi, Zainularifeen Abduljaleel, [ ... ], Mohammad D. Bazzi

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists

Marcelo Vizoná Liberato, Alessandro S. Nascimento, [ ... ], Igor Polikarpov

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

Edmond Y. Lau, Heather A. Enright, [ ... ], Carlos A. Valdez

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