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BMC Biol. 2011 Oct 28;9:71. doi: 10.1186/1741-7007-9-71.

Molecular dynamics simulations and drug discovery.

Author information

1
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA 92093, USA. jdurrant@ucsd.edu

Abstract

This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding sites, the enhancement of traditional virtual-screening methodologies, and the direct prediction of small-molecule binding energies. The limitations of current simulation methodologies, including the high computational costs and approximations of molecular forces required, are also discussed. With constant improvements in both computer power and algorithm design, the future of computer-aided drug design is promising; molecular dynamics simulations are likely to play an increasingly important role.

PMID:
22035460
PMCID:
PMC3203851
DOI:
10.1186/1741-7007-9-71
[Indexed for MEDLINE]
Free PMC Article
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