Grid computing and biomolecular simulation.
Biomolecular computer simulations are now widely used not only in an academic setting to understand the fundamental role of molecular dynamics on biological function, but also in the industrial context to assist in drug design. In this paper, two applications of Grid computing to this area will be o...
| Автори: | , , , , , , , , , , , |
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| Формат: | Journal article |
| Мова: | English |
| Опубліковано: |
Royal Society
2005
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| _version_ | 1826263202741092352 |
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| author | Woods, C Ng, M Johnston, S Murdock, SE Wu, B Tai, K Fangohr, H Jeffreys, P Cox, S Frey, J Sansom, M Essex, J |
| author_facet | Woods, C Ng, M Johnston, S Murdock, SE Wu, B Tai, K Fangohr, H Jeffreys, P Cox, S Frey, J Sansom, M Essex, J |
| author_sort | Woods, C |
| collection | OXFORD |
| description | Biomolecular computer simulations are now widely used not only in an academic setting to understand the fundamental role of molecular dynamics on biological function, but also in the industrial context to assist in drug design. In this paper, two applications of Grid computing to this area will be outlined. The first, involving the coupling of distributed computing resources to dedicated Beowulf clusters, is targeted at simulating protein conformational change using the Replica Exchange methodology. In the second, the rationale and design of a database of biomolecular simulation trajectories is described. Both applications illustrate the increasingly important role modern computational methods are playing in the life sciences. |
| first_indexed | 2024-03-06T19:47:59Z |
| format | Journal article |
| id | oxford-uuid:22fcea62-e0c2-44f0-a220-c70514c9871d |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:47:59Z |
| publishDate | 2005 |
| publisher | Royal Society |
| record_format | dspace |
| spelling | oxford-uuid:22fcea62-e0c2-44f0-a220-c70514c9871d2022-03-26T11:41:50ZGrid computing and biomolecular simulation.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:22fcea62-e0c2-44f0-a220-c70514c9871dEnglishSymplectic Elements at OxfordRoyal Society2005Woods, CNg, MJohnston, SMurdock, SEWu, BTai, KFangohr, HJeffreys, PCox, SFrey, JSansom, MEssex, JBiomolecular computer simulations are now widely used not only in an academic setting to understand the fundamental role of molecular dynamics on biological function, but also in the industrial context to assist in drug design. In this paper, two applications of Grid computing to this area will be outlined. The first, involving the coupling of distributed computing resources to dedicated Beowulf clusters, is targeted at simulating protein conformational change using the Replica Exchange methodology. In the second, the rationale and design of a database of biomolecular simulation trajectories is described. Both applications illustrate the increasingly important role modern computational methods are playing in the life sciences. |
| spellingShingle | Woods, C Ng, M Johnston, S Murdock, SE Wu, B Tai, K Fangohr, H Jeffreys, P Cox, S Frey, J Sansom, M Essex, J Grid computing and biomolecular simulation. |
| title | Grid computing and biomolecular simulation. |
| title_full | Grid computing and biomolecular simulation. |
| title_fullStr | Grid computing and biomolecular simulation. |
| title_full_unstemmed | Grid computing and biomolecular simulation. |
| title_short | Grid computing and biomolecular simulation. |
| title_sort | grid computing and biomolecular simulation |
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