High throughput molecular dynamics for drug discovery
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- dc.contributor.author Stanley, Nathaniel H., 1983-ca
- dc.contributor.author De Fabritiis, Giannica
- dc.date.accessioned 2015-03-26T08:22:50Z
- dc.date.available 2015-03-26T08:22:50Z
- dc.date.issued 2015ca
- dc.description.abstract Molecular dynamics simulations hold the promise to be an important tool for biological research and drug discovery. Historically, however, there were several obstacles for it to become a practical research tool. Limitations in computer hardware had previously made it difficult to simulate for long enough to see interesting biological processes. Recent improvements in hardware and algorithms have largely removed this issue, leaving data analysis as the main obstacle. Advances in Markov state modeling appear to be on the way to remove this obstacle. We outline these advances here and discuss numerous recent studies that demonstrate that molecular dynamics simulations will start to be an important tool for pharmaceutical research.en
- dc.format.mimetype application/pdfca
- dc.identifier.citation Stanley N, De Fabritiis G. High throughput molecular dynamics for drug discovery. In Silico Pharmacology. 2015; 3: 3. DOI 10.1186/s40203-015-0007-0ca
- dc.identifier.doi http://dx.doi.org/10.1186/s40203-015-0007-0
- dc.identifier.issn 2193-9616ca
- dc.identifier.uri http://hdl.handle.net/10230/23279
- dc.language.iso engca
- dc.publisher SpringerOpenca
- dc.relation.ispartof In Silico Pharmacology. 2015; 3: 3.
- dc.rights © 2015 Stanley and De Fabritiis; licensee Springer. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.ca
- dc.rights.accessRights info:eu-repo/semantics/openAccessca
- dc.rights.uri http://creativecommons.org/licenses/by/4.0
- dc.subject.keyword High-throughput molecular dynamicsen
- dc.subject.keyword Markov state modelsen
- dc.subject.keyword GPUen
- dc.subject.keyword Drug discoveryen
- dc.subject.keyword Fragmentsen
- dc.subject.other Dinàmica molecular -- Simulació per ordinadorca
- dc.subject.other Drogues -- Anàlisica
- dc.title High throughput molecular dynamics for drug discoveryen
- dc.type info:eu-repo/semantics/articleca
- dc.type.version info:eu-repo/semantics/publishedVersion