Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.G-protein-coupled receptors (GPCRs) have enormous physiological and biomedical importance, and therefore it is not surprising that they are the targets of many prescribed drugs.  Visual inspection and molecular mechanics approaches cannot explain the full complexity of molecular interactions.  Quantum mechanics (QM) approaches are often too computationally expensive to be of practical use in time-sensitive situations, but the fragment molecular orbital (FMO) method offers an excellent solution that combines accuracy, speed, and the ability to reveal key interactions that would otherwise be hard to detect.  Integration of GPCR crystallography or homology modelling with FMO reveals atomistic details of the individual contributions of each residue and water molecule toward ligand binding, including an analysis of their chemical nature.  In this chapter, we describe how to use FMO in the characterization of GPCR-ligand interactions.
FMO
Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.G-protein-coupled receptors (GPCRs) have enormous physiological and biomedical importance, and therefore it is not surprising that they are the targets of many prescribed drugs.  Visual inspection and molecular mechanics approaches cannot explain the full complexity of molecular interactions.  Quantum mechanics (QM) approaches are often too computationally expensive to be of practical use in time-sensitive situations, but the fragment molecular orbital (FMO) method offers an excellent solution that combines accuracy, speed, and the ability to reveal key interactions that would otherwise be hard to detect.  Integration of GPCR crystallography or homology modelling with FMO reveals atomistic details of the individual contributions of each residue and water molecule toward ligand binding, including an analysis of their chemical nature.  In this chapter, we describe how to use FMO in the characterization of GPCR-ligand interactions.
FMO