Molecular dynamics simulations using graphics processing units
It is increasingly easy to develop software that exploits Graphics Processing Units (GPUs). The molecular dynamics simulation community has embraced this recent opportunity. Herein, we outline the current approaches that exploit this technology. In the context of biomolecular simulations, we discuss...
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| Format: | Article |
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Wiley
2011
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| Online Access: | https://eprints.nottingham.ac.uk/2295/ |
| _version_ | 1848790748749627392 |
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| author | Baker, J.A. Hirst, J.D. |
| author_facet | Baker, J.A. Hirst, J.D. |
| author_sort | Baker, J.A. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | It is increasingly easy to develop software that exploits Graphics Processing Units (GPUs). The molecular dynamics simulation community has embraced this recent opportunity. Herein, we outline the current approaches that exploit this technology. In the context of biomolecular simulations, we discuss some of the algorithms that have been implemented and some of the aspects that distinguish the GPU from previous parallel environments. The ubiquity of GPUs and the ingenuity of the simulation community augur well for the scale and scope of future computational studies of biomolecules. |
| first_indexed | 2025-11-14T18:17:33Z |
| format | Article |
| id | nottingham-2295 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T18:17:33Z |
| publishDate | 2011 |
| publisher | Wiley |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-22952020-04-29T14:55:50Z https://eprints.nottingham.ac.uk/2295/ Molecular dynamics simulations using graphics processing units Baker, J.A. Hirst, J.D. It is increasingly easy to develop software that exploits Graphics Processing Units (GPUs). The molecular dynamics simulation community has embraced this recent opportunity. Herein, we outline the current approaches that exploit this technology. In the context of biomolecular simulations, we discuss some of the algorithms that have been implemented and some of the aspects that distinguish the GPU from previous parallel environments. The ubiquity of GPUs and the ingenuity of the simulation community augur well for the scale and scope of future computational studies of biomolecules. Wiley 2011-07-04 Article PeerReviewed Baker, J.A. and Hirst, J.D. (2011) Molecular dynamics simulations using graphics processing units. Molecular Informatics, 30 (6-7). 498 -504. ISSN 1868-1751 Molecular dynamics GPU Simulations Parallel GPGPU http://dx.doi.org/10.1002/minf.201100042 doi:10.1002/minf.201100042 doi:10.1002/minf.201100042 |
| spellingShingle | Molecular dynamics GPU Simulations Parallel GPGPU Baker, J.A. Hirst, J.D. Molecular dynamics simulations using graphics processing units |
| title | Molecular dynamics simulations using graphics processing units |
| title_full | Molecular dynamics simulations using graphics processing units |
| title_fullStr | Molecular dynamics simulations using graphics processing units |
| title_full_unstemmed | Molecular dynamics simulations using graphics processing units |
| title_short | Molecular dynamics simulations using graphics processing units |
| title_sort | molecular dynamics simulations using graphics processing units |
| topic | Molecular dynamics GPU Simulations Parallel GPGPU |
| url | https://eprints.nottingham.ac.uk/2295/ https://eprints.nottingham.ac.uk/2295/ https://eprints.nottingham.ac.uk/2295/ |