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Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD
Harnessing the power of graphics processing units (GPUs) to accelerate molecular dynamics (MD) simulations in the context of free-energy calculations has been a longstanding effort towards the development of versatile, high-performance MD engines. We report a new GPU-based implementation in NAMD of...
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| Veröffentlicht in: | J Chem Inf Model |
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| Hauptverfasser: | , , , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2020
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7686227/ https://ncbi.nlm.nih.gov/pubmed/32805108 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00745 |
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