Poster Presentation 2014 International Biophysics Congress

QM/MM docking method for GPCRs (#517)

Minsup Kim 1 , Art Cho 1
  1. Korea University, Seoul, South Korea

G-protein-coupled receptors (GPCRs) have been attractive targets for drug discovery. In recent years, many GPCR crystal structures were solved and enabling us to search for new GPCR-targeted drugs using structure-based approaches such as docking. However, current docking methods have some problems with GPCR targets. GPCRs generally have wide and open entrances to the binding sites, which make the binding sites accessible to solvents. Thus, describing solvent effect is an essential point for accurate GPCR docking. For this purpose, we have developed a new docking protocol which includes QM/MM calculations along with implicit solvent model. The new docking method treats the ligands and the protein residues in the binding sites as QM region and performs QM/MM calculations with implicit solvent. The results of a test on all solved GPCR cocrystals showed great enhancement over conventional docking method.