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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

published 01 May 2013

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

Dongwen Zhou, Yara A. Lobo, Isabel F. C. Batista, Rafael Marques-Porto, Alla Gustchina, Maria L. V. Oliva, Alexander Wlodawer

published 23 Apr 2013

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

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

published 18 Apr 2013

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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

published 27 Mar 2013

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

I. Ahmad Mirza, David L. Burk, Bing Xiong, Hiroaki Iwaki, Yoshie Hasegawa, Stephan Grosse, Peter C. K. Lau, Albert M. Berghuis

published 26 Mar 2013

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

V. Chandana Epa, Olan Dolezal, Larissa Doughty, Xiaowen Xiao, Christian Jost, Andreas Plückthun, Timothy E. Adams

published 19 Mar 2013

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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, Rodrigo L. Silveira, Marcelo V. Liberato, Flávio Henrique-Silva, Nei Pereira Jr, Igor Polikarpov, Munir S. Skaf

published 14 Mar 2013

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Detection of Drug-Drug Interactions by Modeling Interaction Profile Fingerprints

Santiago Vilar, Eugenio Uriarte, Lourdes Santana, Nicholas P. Tatonetti, Carol Friedman

published 08 Mar 2013

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

Zhihan Lv, Alex Tek, Franck Da Silva, Charly Empereur-mot, Matthieu Chavent, Marc Baaden

published 06 Mar 2013

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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, Takahiro Shiotsuki, Wataru Tsuchiya, Akira Tase, Mitsuru Momma, Toshimasa Yamazaki

published 20 Feb 2013

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

Chih-Chieh Chen, Tze-Kiong Er, Yen-Yi Liu, Jenn-Kang Hwang, Maria Jesus Barrio, Maximiliano Rodrigo, Enrique Garcia-Toro, Marta Herreros-Villanueva

published 20 Feb 2013

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

Laura Guasch, Esther Sala, Miquel Mulero, Cristina Valls, Maria Josepa Salvadó, Gerard Pujadas, Santiago Garcia-Vallvé

published 06 Feb 2013

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

Sugunadevi Sakkiah, Mahreen Arooj, Manian Rajesh Kumar, Soo Hyun Eom, Keun Woo Lee

published 28 Jan 2013

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