Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM

We present a new model for computing hydration free energies by 3D reference interaction site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by Sergiievskyi et al.). The new adjustment to 3D-RISM theory significantly improves hydration free energy predictions for...

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Veröffentlicht in:	The Journal of chemical physics 2015-03, Vol.142 (9), p.091105-091105
Hauptverfasser:	Misin, Maksim, Fedorov, Maxim V, Palmer, David S
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Free energy Hydration Model accuracy Molecular dynamics Organic chemistry Three dimensional models
Online-Zugang:	Volltext
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