GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.
In: Journal of chemical theory and computation, Jg. 8 (2012-07-10), Heft 7, S. 2521-2530
academicJournal
Zugriff:
Molecular dynamics methodologies comprise a vital research tool for structural biology. Molecular dynamics has benefited from technological advances in computing, such as multi-core CPUs and graphics processing units (GPUs), but harnessing the full power of hybrid GPU/CPU computers remains difficult. The generalized Born/solvent-accessible surface area implicit solvent model (GB/SA) stands to benefit from hybrid GPU/CPU computers, employing the GPU for the GB calculation and the CPU for the SA calculation. Here, we explore the computational challenges facing GB/SA calculations on hybrid GPU/CPU computers and demonstrate how NAMD, a parallel molecular dynamics program, is able to efficiently utilize GPUs and CPUs simultaneously for fast GB/SA simulations. The hybrid computation principles demonstrated here are generally applicable to parallel applications employing hybrid GPU/CPU calculations.
Titel: |
GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.
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Autor/in / Beteiligte Person: | Tanner, DE ; Phillips, JC ; Schulten, K |
Zeitschrift: | Journal of chemical theory and computation, Jg. 8 (2012-07-10), Heft 7, S. 2521-2530 |
Veröffentlichung: | Washington, D.C. : American Chemical Society, c2005-, 2012 |
Medientyp: | academicJournal |
ISSN: | 1549-9626 (electronic) |
DOI: | 10.1021/ct3003089 |
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