What can we learn from molecular dynamics simulations for GPCR drug design

摘要: Recent years have seen a tremendous progress in the elucidation of experimental structural information for G-protein coupled receptors (GPCRs). Although vast majority pharmaceutically relevant GPCRs is still accessible only by homology models steadily increasing amount fosters application structure-based drug design tools this important class targets. In article we focus on molecular dynamics (MD) simulations GPCR discovery programs. Typical scenarios MD and their scope limitations will be described basis two selected case studies, namely binding small molecule antagonists to human CC chemokine receptor 3 (CCR3) detailed investigation interplay between solvation molecules muscarinic acetylcholine (hM3R).