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Molecular dynamics

Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

Fengchao Cui, Kecheng Yang, Yunqi Li

An In Silico Analysis of the Binding Modes and Binding Affinities of Small Molecule Modulators of PDZ-Peptide Interactions

Garima Tiwari, Debasisa Mohanty

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

Béla Fiser, Balázs Jójárt, Imre G. Csizmadia, Béla Viskolcz

The Role of Methylation in the Intrinsic Dynamics of B- and Z-DNA

Nuri A. Temiz, Duncan E. Donohue, [ ... ], Jack R. Collins

Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations

Minky Son, Ayoung Baek, [ ... ], Keun Woo Lee

Molecular Dynamics Simulation Study and Hybrid Pharmacophore Model Development in Human LTA4H Inhibitor Design

Sundarapandian Thangapandian, Shalini John, Mahreen Arooj, Keun Woo Lee

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Xiaojing Cong, Pablo Campomanes, [ ... ], Paolo Carloni

How Ionic Strength Affects the Conformational Behavior of Human and Rat Beta Amyloids – A Computational Study

Zdeněk Kříž, Jiří Klusák, Zdena Krištofíková, Jaroslav Koča

Allosteric Regulation of Serine Protease HtrA2 through Novel Non-Canonical Substrate Binding Pocket

Pruthvi Raj Bejugam, Raja R. Kuppili, [ ... ], Kakoli Bose

The Substrate-Driven Transition to an Inward-Facing Conformation in the Functional Mechanism of the Dopamine Transporter

Jufang Shan, Jonathan A. Javitch, Lei Shi, Harel Weinstein

A network pharmacology approach to explore active compounds and pharmacological mechanisms of a patented Chinese herbal medicine in the treatment of endometriosis

Yan Wu, Yuhang Zhu, [ ... ], Fan Qu

Electroporating Fields Target Oxidatively Damaged Areas in the Cell Membrane

P. Thomas Vernier, Zachary A. Levine, [ ... ], D. Peter Tieleman

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe, Chuong Nguyen, [ ... ], Paolo Carloni

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