A simple COSMO-based method for calculation of hydration energies of neutral molecules-Reference-Cited by-同舟云学术

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A simple COSMO-based method for calculation of hydration energies of neutral molecules

Published:2019 Issue:34 Volume:21 Page:18706-18713
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Voityuk Alexander A.¹²³⁴⁵^ORCID,Vyboishchikov Sergei F.⁵⁶⁷⁸⁴^ORCID

Affiliation:

1. Institució Catalana de Recerca i Estudis Avançats (ICREA)

2. Passeig de Lluís Companys, 23

3. 08010 Barcelona

4. Spain

5. Institut de Química Computacional i Catàlisi and Departament de Química

6. Universitat de Girona

7. Carrer Maria Aurèlia Capmany

8. 17003 Girona

Abstract

A simple yet accurate method to estimate hydration free energy of neutral molecules is developed.

Funder

Generalitat de Catalunya

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03010G

Reference62 articles.

1. Quantum Mechanical Continuum Solvation Models

2. Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

3. Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic Algorithm

4. MST study of group contributions for alkane derivatives: effect of the charge normalization

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