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Computational chemistry

Functional Motions of Candida antarctica Lipase B: A Survey through Open-Close Conformations

Mohamad Reza Ganjalikhany, Bijan Ranjbar, Amir Hossein Taghavi, Tahereh Tohidi Moghadam

Following Ligand Migration Pathways from Picoseconds to Milliseconds in Type II Truncated Hemoglobin from Thermobifida fusca

Agnese Marcelli, Stefania Abbruzzetti, [ ... ], Paolo Foggi

Unprocessed Viral DNA Could Be the Primary Target of the HIV-1 Integrase Inhibitor Raltegravir

Farah F. Ammar, Safwat Abdel-Azeim, [ ... ], Serge Fermandjian

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

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

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Ji-Long Zhang, Qing-Chuan Zheng, Zheng-Qiang Li, Hong-Xing Zhang

The Cysteine-Rich Protein Thimet Oligopeptidase as a Model of the Structural Requirements for S-glutathiolation and Oxidative Oligomerization

Alberto Malvezzi, Patrícia M. Higa, [ ... ], Marilene Demasi

Crystal, Solution and In silico Structural Studies of Dihydrodipicolinate Synthase from the Common Grapevine

Sarah C. Atkinson, Con Dogovski, [ ... ], Matthew A. Perugini

Binding of Gemini Bisbenzimidazole Drugs with Human Telomeric G-Quadruplex Dimers: Effect of the Spacer in the Design of Potent Telomerase Inhibitors

Ananya Paul, Akash K. Jain, [ ... ], Santanu Bhattacharya

Structural Analysis of a Peptide Fragment of Transmembrane Transporter Protein Bilitranslocase

Andrej Perdih, Amrita Roy Choudhury, [ ... ], Marjana Novič

Ca²⁺ Regulates the Drosophila Stoned-A and Stoned-B Proteins Interaction with the C2B Domain of Synaptotagmin-1

Carolina Soekmadji, Clement Angkawidjaja, Leonard E. Kelly

Design Novel Dual Agonists for Treating Type-2 Diabetes by Targeting Peroxisome Proliferator-Activated Receptors with Core Hopping Approach

Ying Ma, Shu-Qing Wang, [ ... ], Kuo-Chen Chou

Prediction of Molecular Targets of Cancer Preventing Flavonoid Compounds Using Computational Methods

Hanyong Chen, Ke Yao, [ ... ], Zigang Dong

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists

Marcelo Vizoná Liberato, Alessandro S. Nascimento, [ ... ], Igor Polikarpov

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