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Transition state

Determinants of Cofactor Specificity for the Glucose-6-Phosphate Dehydrogenase from Escherichia coli: Simulation, Kinetics and Evolutionary Studies

Matias Fuentealba, Rodrigo Muñoz, [ ... ], Ricardo Cabrera

In Silico Studies in Probing the Role of Kinetic and Structural Effects of Different Drugs for the Reactivation of Tabun-Inhibited AChE

Rabindranath Lo, Nellore Bhanu Chandar, [ ... ], Bishwajit Ganguly

Chemical Rescue and Inhibition Studies to Determine the Role of Arg301 in Phosphite Dehydrogenase

John E. Hung, Emily J. Fogle, [ ... ], Wilfred A. van der Donk

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

Visualization of Protein Folding Funnels in Lattice Models

Antonio B. Oliveira Jr., Francisco M. Fatore, [ ... ], Vitor B. P. Leite

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

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

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

The Role of Backbone Hydrogen Bonds in the Transition State for Protein Folding of a PDZ Domain

Søren W. Pedersen, Greta Hultqvist, Kristian Strømgaard, Per Jemth

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

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

Crystal Structures of Carbamate Kinase from Giardia lamblia Bound with Citric Acid and AMP-PNP

Kap Lim, Liudmila Kulakova, Andrey Galkin, Osnat Herzberg

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

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

Automated fitting of transition state force fields for biomolecular simulations

Taylor R. Quinn, Himani N. Patel, [ ... ], Olaf Wiest

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

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