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Molecular dynamics

Interactions of L-3,5,3'-Triiodothyronine, Allopregnanolone, and Ivermectin with the GABA_A Receptor: Evidence for Overlapping Intersubunit Binding Modes

Thomas Westergard, Reza Salari, Joseph V. Martin, Grace Brannigan

Elucidation of Enzymatic Mechanism of Phenazine Biosynthetic Protein PhzF Using QM/MM and MD Simulations

Fei Liu, Yi-Lei Zhao, [ ... ], Xuehong Zhang

F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations

Giordano Mancini, Costantino Zazza

Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment

Naoto Tanaka, Emily V. Dutrow, [ ... ], Karina E. Guziewicz

Glycosylation Effects on FSH-FSHR Interaction Dynamics: A Case Study of Different FSH Glycoforms by Molecular Dynamics Simulations

Biswa Ranjan Meher, Anshuman Dixit, George R. Bousfield, Gerald H. Lushington

Biomimetics: From Bioinformatics to Rational Design of Dendrimers as Gene Carriers

Valeria Márquez-Miranda, María Belén Camarada, [ ... ], Fernando Danilo González-Nilo

Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study

Priya Antony, Ranjit Vijayan

Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L

Jorge Enrique Hernández González, Rossana García-Fernández, Pedro Alberto Valiente

Molecular Dynamics Simulation Reveals the Selective Binding of Human Leukocyte Antigen Alleles Associated with Behçet's Disease

Sirilak Kongkaew, Pathumwadee Yotmanee, [ ... ], Supot Hannongbua

Extrapolation of Inter Domain Communications and Substrate Binding Cavity of Camel HSP70 1A: A Molecular Modeling and Dynamics Simulation Study

Saurabh Gupta, Atmakuri Ramakrishna Rao, [ ... ], Trilochan Mohapatra

The Interaction of FABP with Kapα

Ortal Amber-Vitos, Nataly Kucherenko, [ ... ], Yossi Tsfadia

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

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

The Carboxy Terminus of the Ligand Peptide Determines the Stability of the MHC Class I Molecule H-2K^b: A Combined Molecular Dynamics and Experimental Study

Esam Tolba Abualrous, Sunil Kumar Saini, [ ... ], Sebastian Springer

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