Molecular dynamics simulations and drug discovery

BMC Biology

Review

J Andrew McCammon¹  Jacob D Durrant² 

[1] Department of Chemistry and Biochemistry, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, 92093, La Jolla, CA, USA;Department of Pharmacology, University of California San Diego, 92093, La Jolla, CA, USA;Howard Hughes Medical Institute, University of California San Diego, 92093, La Jolla, CA, USA;Department of Chemistry and Biochemistry, University of California San Diego, 92093, La Jolla, CA, USA;

关键词: molecular dynamics simulations;    computer-aided drug discovery;    cryptic binding sites;    allosteric binding sites;    virtual screening, free-energy prediction;   

DOI  :  10.1186/1741-7007-9-71

 received in 2011-06-07, accepted in 2011-10-27,  发布年份 2011

来源: Springer

【 摘 要 】

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.

【 授权许可】

CC BY   
© Durrant and McGammon; licensee BioMed Central Ltd. 2011