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.
journal_name
BMC Bioljournal_title
BMC biologyauthors
Durrant JD,McCammon JAdoi
10.1186/1741-7007-9-71subject
Has Abstractpub_date
2011-10-28 00:00:00pages
71issn
1741-7007pii
1741-7007-9-71journal_volume
9pub_type
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