Accelerating Molecular Dynamic Simulation on Graphics Processing Units

We describe a complete implementation of all-atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to f...

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Bibliographic Details
Main Authors: Friedrichs, Mark S., Eastman, Peter, Vaidyanathan, Vishal, Houston, Mike, Legrand, Scott, Beberg, Adam L., Ensign, Daniel L., Bruns, Christopher M., Pande, Vijay S.
Format: Artigo
Language:Inglês
Published: 2009
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC2724265/
https://ncbi.nlm.nih.gov/pubmed/19191337
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21209
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