Ontology highlight
ABSTRACT:
SUBMITTER: Wang L
PROVIDER: S-EPMC3277581 | biostudies-literature | 2012 Feb
REPOSITORIES: biostudies-literature
Wang Lingle L Berne B J BJ Friesner Richard A RA
Proceedings of the National Academy of Sciences of the United States of America 20120123 6
We apply a free energy perturbation simulation method, free energy perturbation/replica exchange with solute tempering, to two modifications of protein-ligand complexes that lead to significant conformational changes, the first in the protein and the second in the ligand. The approach is shown to facilitate sampling in these challenging cases where high free energy barriers separate the initial and final conformations and leads to superior convergence of the free energy as demonstrated both by c ...[more]