Ontology highlight
ABSTRACT:
SUBMITTER: Peric-Hassler L
PROVIDER: S-EPMC3876125 | biostudies-literature | 2013
REPOSITORIES: biostudies-literature
Perić-Hassler Lovorka L Stjernschantz Eva E Oostenbrink Chris C Geerke Daan P DP
International journal of molecular sciences 20131217 12
Because of the large flexibility and malleability of Cytochrome P450 enzymes (CYPs), in silico prediction of CYP binding affinities to drugs and other xenobiotic compounds is a true challenge. In the current work, we use an iterative linear interaction energy (LIE) approach to compute CYP binding affinities from molecular dynamics (MD) simulation. In order to improve sampling of conformational space, we combine results from simulations starting with different relevant protein-ligand geometries. ...[more]