Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction

Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the PDF-based coarse-graining method were used for accurate dynami...

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Veröffentlicht in:	ACS omega 2022-07, Vol.7 (29), p.25898-25904
Hauptverfasser:	Markutsya, Sergiy, Haley, Austin, Gordon, Mark S.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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