Multiscale Coarse-Graining of Polarizable Models through Force-Matched Dipole Fluctuations

An extension of the multiscale coarse-graining method (MS-CG) to polarizable coarse-grain (CG) models is presented. In the extension, force matching is used to derive charged dimers that mimic the dipole behavior, including electronic polarizability, of fine resolution systems. The extended MS-CG me...

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Veröffentlicht in:	Journal of chemical theory and computation 2016-12, Vol.12 (12), p.5737-5750
Hauptverfasser:	Lafond, Patrick G, Izvekov, Sergei
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Dielectric constant Dimers Dipoles Electrostatics Fluctuation Harmonics Mathematical models
Online-Zugang:	Volltext
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