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Transition state

QM/MM MD and Free Energy Simulations of G9a-Like Protein (GLP) and Its Mutants: Understanding the Factors that Determine the Product Specificity

Yuzhuo Chu, Jianzhuang Yao, Hong Guo

published 18 May 2012

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Why Do Protein Folding Rates Correlate with Metrics of Native Topology?

Patrícia F. N. Faísca, Rui D. M. Travasso, Andrea Parisi, Antonio Rey

published 27 Apr 2012

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Insights into the Mechanism of Bovine CD38/NAD+Glycohydrolase from the X-Ray Structures of Its Michaelis Complex and Covalently-Trapped Intermediates

Pascal F. Egea, Hélène Muller-Steffner, Isabelle Kuhn, Céline Cakir-Kiefer, Norman J. Oppenheimer, Robert M. Stroud, Esther Kellenberger, Francis Schuber

published 18 Apr 2012

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Structure and Dynamics of the G121V Dihydrofolate Reductase Mutant: Lessons from a Transition-State Inhibitor Complex

Randall V. Mauldin, Paul J. Sapienza, Chad M. Petit, Andrew L. Lee

published 13 Mar 2012

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The Plasmodium falciparum Malaria M1 Alanyl Aminopeptidase (PfA-M1): Insights of Catalytic Mechanism and Function from MD Simulations

Peter M. Jones, Mark W. Robinson, John P. Dalton, Anthony M. George

published 21 Dec 2011

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Kinetic and Sequence-Structure-Function Analysis of Known LinA Variants with Different Hexachlorocyclohexane Isomers

Pooja Sharma, Rinku Pandey, Kirti Kumari, Gunjan Pandey, Colin J. Jackson, Robyn J. Russell, John G. Oakeshott, Rup Lal

published 16 Sep 2011

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X-Ray Structure Reveals a New Class and Provides Insight into Evolution of Alkaline Phosphatases

Subhash C. Bihani, Amit Das, Kayzad S. Nilgiriwala, Vishal Prashar, Michel Pirocchi, Shree Kumar Apte, Jean-Luc Ferrer, Madhusoodan V. Hosur

published 28 Jul 2011

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VX Hydrolysis by Human Serum Paraoxonase 1: A Comparison of Experimental and Computational Results

Matthew W. Peterson, Steven Z. Fairchild, Tamara C. Otto, Mojdeh Mohtashemi, Douglas M. Cerasoli, Wenling E. Chang

published 31 May 2011

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De Novo Enzyme Design Using Rosetta3

Florian Richter, Andrew Leaver-Fay, Sagar D. Khare, Sinisa Bjelic, David Baker

published 16 May 2011

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A One-Dimensional Continuum Elastic Model for Membrane-Embedded Gramicidin Dimer Dissociation

Joseph N. Stember, Olaf Andersen

published 04 Feb 2011

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Discovering Conformational Sub-States Relevant to Protein Function

Arvind Ramanathan, Andrej J. Savol, Christopher J. Langmead, Pratul K. Agarwal, Chakra S. Chennubhotla

published 28 Jan 2011

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Insulin Sensitivity Is Reflected by Characteristic Metabolic Fingerprints - A Fourier Transform Mass Spectrometric Non-Targeted Metabolomics Approach

Marianna Lucio, Agnes Fekete, Cora Weigert, Brigitte Wägele, Xinjie Zhao, Jing Chen, Andreas Fritsche, Hans-Ulrich Häring, Erwin D. Schleicher, Guowang Xu, Philippe Schmitt-Kopplin, Rainer Lehmann

published 15 Oct 2010

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Catalytic Mechanism of Cellulose Degradation by a Cellobiohydrolase, CelS

Moumita Saharay, Hong Guo, Jeremy C. Smith

published 12 Oct 2010

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