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Current Enzyme Inhibition


ISSN (Print): 1573-4080
ISSN (Online): 1875-6662

Recent Progress in Molecular Dynamics Simulations of Dihydrofolate Reductase

Author(s): John E. Kerrigan, Emine Ercikan Abali and Joseph R. Bertino

Volume 8, Issue 2, 2012

Page: [140 - 149] Pages: 10

DOI: 10.2174/157340812800793264

Price: $65


This brief review will cover recent advances and applications of molecular dynamics simulations of dihydrofolate reductase over the course of the past few years. The application of the technique to the study of kinetic isotope effects, binding free energy of drugs, impact of ligand binding on protein conformation and study of coupled motions in hydrogen tunneling reactions will be discussed.

Keywords: Molecular dynamics, dihydrofolate reductase, linear interaction energy, Generalized Born, Poisson-Boltzmann, HIV protease inhibitor, drug design, simulation, methotrexate, NADPH

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