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Molecular dynamics

Docking studies and molecular dynamics simulations of the binding characteristics of waldiomycin and its methyl ester analog to Staphylococcus aureus histidine kinase

Awwad Radwan, Gamal M. Mahrous

Structure, Dynamics, and Interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 Examined by Molecular Modeling, Simulation, and Electrostatic Studies

Isha Bhutani, Saurabh Loharch, [ ... ], Raman Parkesh

Mechanism of Inhibition of the Human Sirtuin Enzyme SIRT3 by Nicotinamide: Computational and Experimental Studies

Xiangying Guan, Ping Lin, Eric Knoll, Raj Chakrabarti

Mechanisms of Hybrid Oligomer Formation in the Pathogenesis of Combined Alzheimer's and Parkinson's Diseases

Igor F. Tsigelny, Leslie Crews, [ ... ], Eliezer Masliah

Altered Antibiotic Transport in OmpC Mutants Isolated from a Series of Clinical Strains of Multi-Drug Resistant E. coli

Hubing Lou, Min Chen, [ ... ], James H. Naismith

Acidic Extracellular pH Promotes Activation of Integrin α_vβ₃

Ranjani K. Paradise, Douglas A. Lauffenburger, Krystyn J. Van Vliet

Microsecond Molecular Dynamics Simulations of Intrinsically Disordered Proteins Involved in the Oxidative Stress Response

Elio A. Cino, Jirasak Wong-ekkabut, Mikko Karttunen, Wing-Yiu Choy

Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

Stefano Piana, Kresten Lindorff-Larsen, [ ... ], David E. Shaw

Crystal Structure of the FLT3 Kinase Domain Bound to the Inhibitor Quizartinib (AC220)

Julie A. Zorn, Qi Wang, [ ... ], John Kuriyan

Molecular Determinants of Epidermal Growth Factor Binding: A Molecular Dynamics Study

Jeffrey M. Sanders, Matthew E. Wampole, Mathew L. Thakur, Eric Wickstrom

Molecular Dynamics of Channelrhodopsin at the Early Stages of Channel Opening

Mizuki Takemoto, Hideaki E. Kato, [ ... ], Osamu Nureki

Recognition of 5-Hydroxymethylcytosine by the Uhrf1 SRA Domain

Carina Frauer, Thomas Hoffmann, [ ... ], Heinrich Leonhardt

Metal based donepezil analogues designed to inhibit human acetylcholinesterase for Alzheimer’s disease

Md. Junaid, Nazrul Islam, [ ... ], Mohammad A. Halim

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