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Computational chemistry

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

Rosmarinic Acid, Active Component of Dansam-Eum Attenuates Ototoxicity of Cochlear Hair Cells through Blockage of Caspase-1 Activity

Hyun-Ja Jeong, Youngjin Choi, [ ... ], Hyung-Min Kim

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

Molecular Recognition of H3/H4 Histone Tails by the Tudor Domains of JMJD2A: A Comparative Molecular Dynamics Simulations Study

Musa Ozboyaci, Attila Gursoy, Burak Erman, Ozlem Keskin

Rational Design of T Cell Receptors with Enhanced Sensitivity for Antigen

Rajshekhar Alli, Ziwei M. Zhang, [ ... ], Terrence L. Geiger

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