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
Rights & PermissionsPrintExport
Published on: 03 June, 2012
Page: [140 - 149]