Molecular dynamics simulations and drug discovery
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-s...
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| Format: | Online |
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BioMed Central
2011
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3203851/ |
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pubmed-32038512011-10-29 Molecular dynamics simulations and drug discovery Durrant, Jacob D McCammon, J Andrew Review 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. BioMed Central 2011-10-28 /pmc/articles/PMC3203851/ /pubmed/22035460 http://dx.doi.org/10.1186/1741-7007-9-71 Text en Copyright ©2011 Durrant and McGammon; licensee BioMed Central Ltd. http://creativecommons.org/licenses/by/2.0 This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Durrant, Jacob D McCammon, J Andrew |
| spellingShingle |
Durrant, Jacob D McCammon, J Andrew Molecular dynamics simulations and drug discovery |
| author_facet |
Durrant, Jacob D McCammon, J Andrew |
| author_sort |
Durrant, Jacob D |
| title |
Molecular dynamics simulations and drug discovery |
| title_short |
Molecular dynamics simulations and drug discovery |
| title_full |
Molecular dynamics simulations and drug discovery |
| title_fullStr |
Molecular dynamics simulations and drug discovery |
| title_full_unstemmed |
Molecular dynamics simulations and drug discovery |
| title_sort |
molecular dynamics simulations and drug discovery |
| description |
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. |
| publisher |
BioMed Central |
| publishDate |
2011 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3203851/ |
| _version_ |
1611484300453085184 |