An accurate and rapid method for calculating hydration free energies of a variety of solutes including proteins

A new method is developed for calculating hydration free energies (HFEs) of polyatomic solutes. The solute insertion is decomposed into the creation of a cavity in water matching the geometric characteristics of the solute at the atomic level (process 1) and the incorporation of solute-water van der...

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Veröffentlicht in:	The Journal of chemical physics 2019-05, Vol.150 (17), p.175101-175101
Hauptverfasser:	Hikiri, Simon, Hayashi, Tomohiko, Inoue, Masao, Ekimoto, Toru, Ikeguchi, Mitsunori, Kinoshita, Masahiro
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Denaturation Hydration Integral equations Molecular dynamics Parameterization Proteins Three dimensional models
Online-Zugang:	Volltext
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