Ontology highlight
ABSTRACT:
SUBMITTER: Ripoll DR
PROVIDER: S-EPMC3431292 | biostudies-literature | 2012
REPOSITORIES: biostudies-literature
Ripoll Daniel R DR Khavrutskii Ilja V IV Chaudhury Sidhartha S Liu Jin J Kuschner Robert A RA Wallqvist Anders A Reifman Jaques J
PLoS computational biology 20120830 8
Quantitatively predicting changes in drug sensitivity associated with residue mutations is a major challenge in structural biology. By expanding the limits of free energy calculations, we successfully identified mutations in influenza neuraminidase (NA) that confer drug resistance to two antiviral drugs, zanamivir and oseltamivir. We augmented molecular dynamics (MD) with Hamiltonian Replica Exchange and calculated binding free energy changes for H274Y, N294S, and Y252H mutants. Based on experim ...[more]