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Computational chemistry

In Silico Investigation of Potential Src Kinase Ligands from Traditional Chinese Medicine

Weng Ieong Tou, Calvin Yu-Chian Chen

Investigation of Indazole Unbinding Pathways in CYP2E1 by Molecular Dynamics Simulations

Zhonghua Shen, Feixiong Cheng, [ ... ], Yun Tang

Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design

P. Douglas Renfrew, Eun Jung Choi, Richard Bonneau, Brian Kuhlman

Position of the Third Na⁺ Site in the Aspartate Transporter Glt_Ph and the Human Glutamate Transporter, EAAT1

Turgut Bastug, Germano Heinzelmann, [ ... ], Renae M. Ryan

Structure-Based High-Throughput Epitope Analysis of Hexon Proteins in B and C Species Human Adenoviruses (HAdVs)

Xiao-Hui Yuan, Ying-Chen Wang, [ ... ], You-Wen He

Interaction Pattern of Arg 62 in the A-Pocket of Differentially Disease-Associated HLA-B27 Subtypes Suggests Distinct TCR Binding Modes

Elisa Nurzia, Daniele Narzi, [ ... ], Maria Teresa Fiorillo

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

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