Recent Progress in Molecular Dynamics Simulations of Dihydrofolate Reductase

Title:Recent Progress in Molecular Dynamics Simulations of Dihydrofolate Reductase

Volume: 8 Issue: 2

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

Affiliation:

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

Abstract: 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.

Cite this article as:

E. Kerrigan John, Ercikan Abali Emine and R. Bertino Joseph, Recent Progress in Molecular Dynamics Simulations of Dihydrofolate Reductase, Current Enzyme Inhibition 2012; 8 (2) . https://dx.doi.org/10.2174/157340812800793264

DOI https://dx.doi.org/10.2174/157340812800793264	Print ISSN 1573-4080
Publisher Name Bentham Science Publisher	Online ISSN 1875-6662