Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) an evaluation of the free energy of solvati...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-04, Vol.22 (15), p.821-834
Hauptverfasser:	Sadowsky, Daniel, Arey, J. Samuel
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Energy First principles Free energy Molecular dynamics Potential energy Simulation Solvation Solvents Unit cell Water chemistry
Online-Zugang:	Volltext
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