Ontology highlight
ABSTRACT:
SUBMITTER: Boukharta L
PROVIDER: S-EPMC3990513 | biostudies-literature | 2014 Apr
REPOSITORIES: biostudies-literature
Boukharta Lars L Gutiérrez-de-Terán Hugo H Aqvist Johan J
PLoS computational biology 20140417 4
Site-directed mutagenesis combined with binding affinity measurements is widely used to probe the nature of ligand interactions with GPCRs. Such experiments, as well as structure-activity relationships for series of ligands, are usually interpreted with computationally derived models of ligand binding modes. However, systematic approaches for accurate calculations of the corresponding binding free energies are still lacking. Here, we report a computational strategy to quantitatively predict the ...[more]