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Molecular dynamics

Positive Allosteric Modulation of Kv Channels by Sevoflurane: Insights into the Structural Basis of Inhaled Anesthetic Action

Qiansheng Liang, Warren D. Anderson, [ ... ], Manuel Covarrubias

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

Karel Mena-Ulecia, William Tiznado, Julio Caballero

Orientation-Controlled Electrocatalytic Efficiency of an Adsorbed Oxygen-Tolerant Hydrogenase

Nina Heidary, Tillmann Utesch, [ ... ], Ingo Zebger

Interplay between Structure and Charge as a Key to Allosteric Modulation of Human 20S Proteasome by the Basic Fragment of HIV-1 Tat Protein

Przemysław Karpowicz, Paweł A. Osmulski, [ ... ], Elżbieta Jankowska

NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain

Vincenzo Maione, Alessia Ruggiero, [ ... ], Carla Isernia

Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus

Ana Karina Rodrigues Abadio, Erika Seki Kioshima, [ ... ], Maria Sueli Soares Felipe

Interaction of the N-(3-Methylpyridin-2-yl)amide Derivatives of Flurbiprofen and Ibuprofen with FAAH: Enantiomeric Selectivity and Binding Mode

Jessica Karlsson, Carmine M. Morgillo, [ ... ], Christopher J. Fowler

Differential Regulation of 6- and 7-Transmembrane Helix Variants of μ-Opioid Receptor in Response to Morphine Stimulation

Marino Convertino, Alexander Samoshkin, [ ... ], Nikolay V. Dokholyan

Molecular Insights into the Transmembrane Domain of the Thyrotropin Receptor

Vanessa Chantreau, Bruck Taddese, [ ... ], Marie Chabbert

The Unfolding MD Simulations of Cyclophilin: Analyzed by Surface Contact Networks and Their Associated Metrics

Sourav Roy, Sankar Basu, [ ... ], Rahul Banerjee

Mixed Inhibition of cPEPCK by Genistein, Using an Extended Binding Site Located Adjacent to Its Catalytic Cleft

Shashank Prakash Katiyar, Arpit Jain, Jaspreet Kaur Dhanjal, Durai Sundar

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

Shuhua Shi, Shaolong Zhang, Qinggang Zhang

Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin

Julian E. Fuchs, Roland G. Huber, [ ... ], Klaus R. Liedl

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