Application of Fragment molecular orbital method (FMO ) against GPCR

To understand interaction of molecule and protein is important but difficult step of drug discovery. In case of SBDD, researcher often analyse structural data. But, it’s difficult to understand nonclassical interaction. FMO is one of the tool to analyse ligand-molecular interaction more deeply than MM. Today I read very impressive paper. “The Fragment Molecular OrbitalContinue reading “Application of Fragment molecular orbital method (FMO ) against GPCR”