A general approach enforcing nonperiodic boundary conditions for the computation of spectroscopic properties in solution has been improved including an effective description of charge-transfer contributions and coordination number adjustment for explicit solvent molecules. Both contributions are obtained from a continuous description of intermolecular hydrogen bonds, which has been employed also for an effective clustering of molecular dynamics trajectories. Fine tuning of the model has been performed for several water clusters, and then its efficiency and reliability have been demonstrated by computing the absorption spectra of different creatinine tautomers in aqueous solution.

Development, validation, and pilot application of a generalized fluctuating charge model for computational spectroscopy in solution

Barone, Vincenzo
;
Carnimeo, Ivan;Mancini, Giordano;Pagliai, Marco
2022

Abstract

A general approach enforcing nonperiodic boundary conditions for the computation of spectroscopic properties in solution has been improved including an effective description of charge-transfer contributions and coordination number adjustment for explicit solvent molecules. Both contributions are obtained from a continuous description of intermolecular hydrogen bonds, which has been employed also for an effective clustering of molecular dynamics trajectories. Fine tuning of the model has been performed for several water clusters, and then its efficiency and reliability have been demonstrated by computing the absorption spectra of different creatinine tautomers in aqueous solution.
Settore CHIM/02 - Chimica Fisica
Fondi MUR
Grant Number 2017A4XRCA
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/123703
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