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Molecular Dynamics Simulations and Drug Discovery
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Abstract
Topics discussed in this review include: 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.
The article is published online in BMC Biology and is free to access.
