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Molecular structure

Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical Analyses

Sean Ekins, Joe Olechno, Antony J. Williams

Crystal Structures of a Plant Trypsin Inhibitor from Enterolobium contortisiliquum (EcTI) and of Its Complex with Bovine Trypsin

Dongwen Zhou, Yara A. Lobo, [ ... ], Alexander Wlodawer

Crystal Structures of E. coli Native MenH and Two Active Site Mutants

Jodie M. Johnston, Ming Jiang, Zhihong Guo, Edward N. Baker

The Influence of 150-Cavity Binders on the Dynamics of Influenza A Neuraminidases as Revealed by Molecular Dynamics Simulations and Combined Clustering

Kyle T. Greenway, Eric B. LeGresley, B. Mario Pinto

Structural Analysis of a Novel Cyclohexylamine Oxidase from Brevibacterium oxydans IH-35A

I. Ahmad Mirza, David L. Burk, [ ... ], Albert M. Berghuis

Structural Model for the Interaction of a Designed Ankyrin Repeat Protein with the Human Epidermal Growth Factor Receptor 2

V. Chandana Epa, Olan Dolezal, [ ... ], Timothy E. Adams

X-ray Structure and Molecular Dynamics Simulations of Endoglucanase 3 from Trichoderma harzianum: Structural Organization and Substrate Recognition by Endoglucanases That Lack Cellulose Binding Module

Érica T. Prates, Ivana Stankovic, [ ... ], Munir S. Skaf

Detection of Drug-Drug Interactions by Modeling Interaction Profile Fingerprints

Santiago Vilar, Eugenio Uriarte, [ ... ], Carol Friedman

Game On, Science - How Video Game Technology May Help Biologists Tackle Visualization Challenges

Zhihan Lv, Alex Tek, [ ... ], Marc Baaden

Crystal Structure of Silkworm Bombyx mori JHBP in Complex With 2-Methyl-2,4-Pentanediol: Plasticity of JH-Binding Pocket and Ligand-Induced Conformational Change of the Second Cavity in JHBP

Zui Fujimoto, Rintaro Suzuki, [ ... ], Toshimasa Yamazaki

Computational Analysis of KRAS Mutations: Implications for Different Effects on the KRAS p.G12D and p.G13D Mutations

Chih-Chieh Chen, Tze-Kiong Er, [ ... ], Marta Herreros-Villanueva

Identification of PPARgamma Partial Agonists of Natural Origin (II): In Silico Prediction in Natural Extracts with Known Antidiabetic Activity

Laura Guasch, Esther Sala, [ ... ], Santiago Garcia-Vallvé

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, [ ... ], Keun Woo Lee

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