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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

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

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

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, [ ... ], Francis Schuber

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

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

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

Pooja Sharma, Rinku Pandey, [ ... ], Rup Lal

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

Subhash C. Bihani, Amit Das, [ ... ], Madhusoodan V. Hosur

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

Matthew W. Peterson, Steven Z. Fairchild, [ ... ], Wenling E. Chang

De Novo Enzyme Design Using Rosetta3

Florian Richter, Andrew Leaver-Fay, [ ... ], David Baker

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

Joseph N. Stember, Olaf Andersen

Discovering Conformational Sub-States Relevant to Protein Function

Arvind Ramanathan, Andrej J. Savol, [ ... ], Chakra S. Chennubhotla

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

Marianna Lucio, Agnes Fekete, [ ... ], Rainer Lehmann

Catalytic Mechanism of Cellulose Degradation by a Cellobiohydrolase, CelS

Moumita Saharay, Hong Guo, Jeremy C. Smith

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