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Computational chemistry

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

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

Dynamic Motion and Communication in the Streptococcal C1 Phage Lysin, PlyC

Blake T. Riley, Sebastian S. Broendum, [ ... ], Sheena McGowan

Dormitory of Physical and Engineering Sciences: Sleeping Beauties May Be Sleeping Innovations

Anthony F. J. van Raan

Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays

Zainab Noor, Noreen Afzal, Sajid Rashid

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

Synthesis and Evaluation of Novel Triterpene Analogues of Ursolic Acid as Potential Antidiabetic Agent

Panpan Wu, Jie Zheng, [ ... ], Kun Zhang

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

Androgen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene—A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational Insight

Mohd Rehan, Ejaz Ahmad, [ ... ], Mohd A. Beg

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