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Computational chemistry

The Number of Scholarly Documents on the Public Web

Madian Khabsa, C. Lee Giles

Quercetin as a potential treatment for COVID-19-induced acute kidney injury: Based on network pharmacology and molecular docking study

Yue-Yu Gu, Min Zhang, [ ... ], Hui-Yao Lan

Systematic Validation of Protein Force Fields against Experimental Data

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

Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, [ ... ], Brian K. Shoichet

Human Lactate Dehydrogenase A Inhibitors: A Molecular Dynamics Investigation

Yun Shi, B. Mario Pinto

Molecular Basis of NDM-1, a New Antibiotic Resistance Determinant

Zhongjie Liang, Lianchun Li, [ ... ], Hualiang Jiang

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

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

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

Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Christopher R. Ellis, Naomi L. Kruhlak, [ ... ], Lidiya Stavitskaya

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

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

Aruna Rajan, Peter L. Freddolino, Klaus Schulten

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