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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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Detaylı Bibliyografya
Yayımlandı:J Chem Inf Model
Asıl Yazarlar: Chen, Haochuan, Maia, Julio D. C., Radak, Brian K., Hardy, David J., Cai, Wensheng, Chipot, Christophe, Tajkhorshid, Emad
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: 2020
Konular:
Online Erişim: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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