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Reaction dynamics

pKa Modulation of the Acid/Base Catalyst within GH32 and GH68: A Role in Substrate/Inhibitor Specificity?

Shuguang Yuan, Katrien Le Roy, Tom Venken, Willem Lammens, Wim Van den Ende, Marc De Maeyer

published 25 May 2012

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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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Roles of Protein Ubiquitination and Degradation Kinetics in Biological Oscillations

Lida Xu, Zhilin Qu

published 10 Apr 2012

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Confining Domains Lead to Reaction Bursts: Reaction Kinetics in the Plasma Membrane

Ziya Kalay, Takahiro K. Fujiwara, Akihiro Kusumi

published 27 Mar 2012

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Chemical Mechanism of UDP-Galactopyranose Mutase from Trypanosoma cruzi: A Potential Drug Target against Chagas' Disease

Michelle Oppenheimer, Ana Lisa Valenciano, Karina Kizjakina, Jun Qi, Pablo Sobrado

published 20 Mar 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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Rate-Independent Constructs for Chemical Computation

Phillip Senum, Marc Riedel

published 30 Jun 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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