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Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

[Image: see text] Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedur...

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Hlavní autoři: Savelyev, Alexey, MacKerell, Alexander D.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2014
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4064693/
https://ncbi.nlm.nih.gov/pubmed/24874104
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp503469s
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