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Solvation

Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking

Heloisa S. Muniz, Alessandro S. Nascimento

Designing peptides predicted to bind to the omicron variant better than ACE2 via computational protein design and molecular dynamics

Thassanai Sitthiyotha, Wantanee Treewattanawong, Surasak Chunsrivirot

Kinetics of Bulge Bases in Small RNAs and the Effect of Pressure on It

Pradeep Kumar, Jean Lehmann, Albert Libchaber

Atomistic Detailed Mechanism and Weak Cation-Conducting Activity of HIV-1 Vpu Revealed by Free Energy Calculations

Siladitya Padhi, Raghunadha Reddy Burri, Shahid Jameel, U. Deva Priyakumar

Global structures and local network mechanisms of knowledge-flow networks

Marjan Cugmas, Anuška Ferligoj, Miha Škerlavaj, Aleš Žiberna

A Permeability Study of O₂ and the Trace Amine p-Tyramine through Model Phosphatidylcholine Bilayers

Bryan W. Holland, Mark D. Berry, C. G. Gray, Bruno Tomberli

How to Use Not-Always-Reliable Binding Site Information in Protein-Protein Docking Prediction

Lin Li, Yanzhao Huang, Yi Xiao

Interaction between Trehalose and MTHase from Sulfolobus solfataricus Studied by Theoretical Computation and Site-Directed Mutagenesis

Chien-wei Fu, Yu-Ping Wang, Tsuei-Yun Fang, Thy-Hou Lin

Systematically Constructing Kinetic Transition Network in Polypeptide from Top to Down: Trajectory Mapping

Linchen Gong, Xin Zhou, Zhongcan Ouyang

Kinetic analysis of hemoglobin detergency by probability density functional method

Miyako Oya, Yosuke Taniguchi, [ ... ], Masaru Oya

QSAR analysis of immune recognition for triazine herbicides based on immunoassay data for polyclonal and monoclonal antibodies

Andrey A. Buglak, Anatoly V. Zherdev, Hong-Tao Lei, Boris B. Dzantiev

Probing Difference in Binding Modes of Inhibitors to MDMX by Molecular Dynamics Simulations and Different Free Energy Methods

Shuhua Shi, Shaolong Zhang, Qinggang Zhang

In silico identification of genetic mutations conferring resistance to acetohydroxyacid synthase inhibitors: A case study of Kochia scoparia

Yan Li, Michael D. Netherland, [ ... ], Ping Gong

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