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Molecular dynamics simulations using graphics processing units

Baker, J.A.; Hirst, J.D.


J.A. Baker


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.


Baker, J., & Hirst, J. (2011). Molecular dynamics simulations using graphics processing units. Molecular Informatics, 30(6-7),

Journal Article Type Article
Publication Date Jul 4, 2011
Deposit Date Mar 1, 2014
Journal Molecular Informatics
Print ISSN 1868-1743
Electronic ISSN 1868-1751
Publisher Wiley-VCH Verlag
Peer Reviewed Peer Reviewed
Volume 30
Issue 6-7
Keywords Molecular dynamics, GPU, Simulations, Parallel, GPGPU
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