title: Molecular dynamics simulations: from structure function relationships to drug discovery.
abstract: Molecular dynamics (MD) simulation is an emerging in silico technique with potential applications in diverse areas of pharmacology. Over the past three decades MD has evolved as an area of importance for understanding the atomic basis of complex phenomena such as molecular recognition, protein folding, and the transport of ions and small molecules across membranes. The application of MD simulations in isolation and in conjunction with experimental approaches have provided an increased understanding of protein structure-function relationships and demonstrated promise in drug discovery.
authors.affiliation: Department of Clinical Pharmacology, Flinders University School of Medicine, GPO Box 2100, Adelaide, SA 5001 Australia.
authors.forename: Pramod C
authors.initials: PC
authors.lastname: Nair
authors.affiliation: Department of Clinical Pharmacology, Flinders University School of Medicine, GPO Box 2100, Adelaide, SA 5001 Australia.
authors.forename: John O
authors.initials: JO
authors.lastname: Miners
keywords: Allosteric binding sites; Cryptic binding sites; Cytochrome P450; Drug design; Drug-drug interactions; Genetic polymorphism; Molecular dynamics simulations