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Molecular dynamics

Insights on Glucocorticoid Receptor Activity Modulation through the Binding of Rigid Steroids

Diego M. Presman, Lautaro D. Alvarez, [ ... ], Adali Pecci

Structural Analysis of Prolyl Oligopeptidases Using Molecular Docking and Dynamics: Insights into Conformational Changes and Ligand Binding

Swati Kaushik, Ramanathan Sowdhamini

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, [ ... ], Keun Woo Lee

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks, Rebecca K. Walters, [ ... ], David R. Glowacki

Role of Tryptophan Side Chain Dynamics on the Trp-Cage Mini-Protein Folding Studied by Molecular Dynamics Simulations

Srinivasaraghavan Kannan, Martin Zacharias

Insight into the Effect of Inhibitor Resistant S130G Mutant on Physico-Chemical Properties of SHV Type Beta-Lactamase: A Molecular Dynamics Study

Mohd Hassan Baig, D. Raja Sudhakar, [ ... ], Asad U. Khan

Discovery of Novel New Delhi Metallo-β-Lactamases-1 Inhibitors by Multistep Virtual Screening

Xuequan Wang, Meiling Lu, [ ... ], Xiaodong Cheng

Dendrimer-Based Fluorescent Indicators: In Vitro and In Vivo Applications

Lorenzo Albertazzi, Marco Brondi, [ ... ], Fabio Beltram

Molecular dynamic simulations to investigate the structural impact of known drug resistance mutations on HIV-1C Integrase-Dolutegravir binding

Rumbidzai Chitongo, Adetayo Emmanuel Obasa, [ ... ], Ruben Cloete

The Spliceosomal Phosphopeptide P140 Controls the Lupus Disease by Interacting with the HSC70 Protein and via a Mechanism Mediated by γδ T Cells

Nicolas Page, Nicolas Schall, [ ... ], Sylviane Muller

A Computational Approach to Evaluate the Androgenic Affinity of Iprodione, Procymidone, Vinclozolin and Their Metabolites

Corrado Lodovico Galli, Cristina Sensi, [ ... ], Ivano Eberini

GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

Wenduo Chen, Youliang Zhu, [ ... ], Yunqi Li

The Ramachandran Number: An Order Parameter for Protein Geometry

Ranjan V. Mannige, Joyjit Kundu, Stephen Whitelam

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