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Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units
[Image: see text] The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that...
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| Hauptverfasser: | , , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American
Chemical Society
2013
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| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3948463/ https://ncbi.nlm.nih.gov/pubmed/24634618 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400514p |
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