Review paper
Molecular dynamics simulations and drug discovery
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...
Paper Details
Title
Molecular dynamics simulations and drug discovery
Published Date
Oct 28, 2011
Journal
Volume
9
Issue
1
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Notes
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