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Molecular dynamics

Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach

Martin Hoefling, Nicola Lima, [ ... ], Helmut Grubmüller

Modeling a New Water Channel That Allows SET9 to Dimethylate p53

Qifeng Bai, Yulin Shen, [ ... ], Jinbo Yang

Histidine-Mediated pH-Sensitive Regulation of M-Ficolin:GlcNAc Binding Activity in Innate Immunity Examined by Molecular Dynamics Simulations

Lifeng Yang, Jing Zhang, Bow Ho, Jeak Ling Ding

Strength of Hydrogen Bond Network Takes Crucial Roles in the Dissociation Process of Inhibitors from the HIV-1 Protease Binding Pocket

Dechang Li, Baohua Ji, Keh-Chih Hwang, Yonggang Huang

Snake Cytotoxins Bind to Membranes via Interactions with Phosphatidylserine Head Groups of Lipids

Anastasia G. Konshina, Ivan A. Boldyrev, [ ... ], Roman G. Efremov

Dynamic Diagnosis of Familial Prion Diseases Supports the β2-α2 Loop as a Universal Interference Target

Massimiliano Meli, Maria Gasset, Giorgio Colombo

Mastering the Canonical Loop of Serine Protease Inhibitors: Enhancing Potency by Optimising the Internal Hydrogen Bond Network

Joakim E. Swedberg, Simon J. de Veer, [ ... ], Jonathan M. Harris

Crystallographic and Molecular Dynamics Analysis of Loop Motions Unmasking the Peptidoglycan-Binding Site in Stator Protein MotB of Flagellar Motor

Cyril F. Reboul, Daniel A. Andrews, [ ... ], Anna Roujeinikova

An Allosteric Mechanism Inferred from Molecular Dynamics Simulations on Phospholamban Pentamer in Lipid Membranes

Peng Lian, Dong-Qing Wei, Jing-Fang Wang, Kuo-Chen Chou

Characterization of Structural Features Controlling the Receptiveness of Empty Class II MHC Molecules

Bernd Rupp, Sebastian Günther, [ ... ], Ronald Kühne

Insights from Modeling the 3D Structure of New Delhi Metallo-β-Lactamse and Its Binding Interactions with Antibiotic Drugs

Jing-Fang Wang, Kuo-Chen Chou

Assignment of PolyProline II Conformation and Analysis of Sequence – Structure Relationship

Yohann Mansiaux, Agnel Praveen Joseph, Jean-Christophe Gelly, Alexandre G. de Brevern

Structural Asymmetry of Phosphodiesterase-9, Potential Protonation of a Glutamic Acid, and Role of the Invariant Glutamine

Jing Hou, Jie Xu, [ ... ], Hengming Ke

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