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Computational chemistry

Novel Inhibitor Design for Hemagglutinin against H1N1 Influenza Virus by Core Hopping Method

Xiao-Bo Li, Shu-Qing Wang, [ ... ], Kuo-Chen Chou

Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling

Lotta Berg, C. David Andersson, [ ... ], Fredrik Ekström

Structural Basis and Kinetics of Force-Induced Conformational Changes of an αA Domain-Containing Integrin

Xue Xiang, Cho-yin Lee, [ ... ], Cheng Zhu

Structural Analysis of Prolyl Oligopeptidases Using Molecular Docking and Dynamics: Insights into Conformational Changes and Ligand Binding

Swati Kaushik, Ramanathan Sowdhamini

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

Disordering of Human Telomeric G-Quadruplex with Novel Antiproliferative Anthrathiophenedione

Dmitry Kaluzhny, Nikolay Ilyinsky, [ ... ], Anna Shchyolkina

Characterization of the Na⁺/H⁺ Antiporter from Yersinia pestis

Assaf Ganoth, Raphael Alhadeff, Dovrat Kohen, Isaiah T. Arkin

Dicationic Alkylammonium Bromide Gemini Surfactants. Membrane Perturbation and Skin Irritation

João A. S. Almeida, Henrique Faneca, [ ... ], Alberto A. C. C. Pais

SdPI, The First Functionally Characterized Kunitz-Type Trypsin Inhibitor from Scorpion Venom

Ruiming Zhao, Hui Dai, [ ... ], Zhijian Cao

Context Mediates Antimicrobial Efficacy of Kinocidin Congener Peptide RP-1

Nannette Y. Yount, Samuel E. Cohen, [ ... ], Michael R. Yeaman

Revisiting the NMR Structure of the Ultrafast Downhill Folding Protein gpW from Bacteriophage λ

Lorenzo Sborgi, Abhinav Verma, Victor Muñoz, Eva de Alba

Structural, Stability, Dynamic and Binding Properties of the ALS-Causing T46I Mutant of the hVAPB MSP Domain as Revealed by NMR and MD Simulations

Shixiong Lua, Haina Qin, [ ... ], Jianxing Song

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

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