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Molecular dynamics

Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites

Gregory A. Ross, Garrett M. Morris, Philip C. Biggin

Mechanisms of Loss of Functions of Human Angiogenin Variants Implicated in Amyotrophic Lateral Sclerosis

Aditya K. Padhi, Hirdesh Kumar, [ ... ], James Gomes

Investigating the Structural Impacts of I64T and P311S Mutations in APE1-DNA Complex: A Molecular Dynamics Approach

C. George Priya Doss, N. NagaSundaram

Systematic Validation of Protein Force Fields against Experimental Data

Kresten Lindorff-Larsen, Paul Maragakis, [ ... ], David E. Shaw

Carbinolamine Formation and Dehydration in a DNA Repair Enzyme Active Site

M. L. Dodson, Ross C. Walker, R. Stephen Lloyd

The Presence of the Iron-Sulfur Motif Is Important for the Conformational Stability of the Antiviral Protein, Viperin

Shubhasis Haldar, Simantasarani Paul, [ ... ], Krishnananda Chattopadhyay

Discovery of Intramolecular Signal Transduction Network Based on a New Protein Dynamics Model of Energy Dissipation

Cheng-Wei Ma, Zhi-Long Xiu, An-Ping Zeng

Structure-Based Rational Design of a Toll-like Receptor 4 (TLR4) Decoy Receptor with High Binding Affinity for a Target Protein

Jieun Han, Hyun Jung Kim, [ ... ], Hak-Sung Kim

Cupricyclins, Novel Redox-Active Metallopeptides Based on Conotoxins Scaffold

Marco Barba, Anatoli P. Sobolev, [ ... ], Fabio Polticelli

Effects of Ligands on Unfolding of the Amyloid β-Peptide Central Helix: Mechanistic Insights from Molecular Dynamics Simulations

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

Structural Analysis and Stochastic Modelling Suggest a Mechanism for Calmodulin Trapping by CaMKII

Melanie I. Stefan, David P. Marshall, Nicolas Le Novère

The Conformational Transition Pathways of ATP-Binding Cassette Transporter BtuCD Revealed by Targeted Molecular Dynamics Simulation

Jingwei Weng, Kangnian Fan, Wenning Wang

Molecular Dynamics Studies of the Nucleoprotein of Influenza A Virus: Role of the Protein Flexibility in RNA Binding

Bogdan Tarus, Christophe Chevalier, [ ... ], Anny Slama-Schwok

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