Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.

ABSTRACT: The use of molecular simulation to estimate the strength of macromolecular binding free energies is becoming increasingly widespread, with goals ranging from lead optimization and enrichment in drug discovery to personalizing or stratifying treatment regimes. In order to realize the potential of such approaches to predict new results, not merely to explain previous experimental findings, it is necessary that the methods used are reliable and accurate, and that their limitations are thoroughly understood. However, the computational cost of atomistic simulation techniques such as molecular dynamics (MD) has meant that until recently little work has focused on validating and verifying the available free energy methodologies, with the consequence that many of the results published in the liter

SUBMITTER: Wright DW 

PROVIDER: S-EPMC3966525 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature