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High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD

Incorporating the influence of induced polarization in large-scale atomistic molecular dynamics (MD) simulations is a critical challenge in the progress toward computations of increased accuracy. One computationally efficient treatment is based on the classical Drude oscillator in which an auxiliary...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Jiang, Wei, Hardy, David J., Phillips, James C., MacKerell, Alexander D., Schulten, Klaus, Roux, Benoît
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2011
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3092300/
https://ncbi.nlm.nih.gov/pubmed/21572567
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jz101461d
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