scholarly journals Calculating Free Energy Changes in Continuum Solvation Models

2016 ◽  
Vol 120 (7) ◽  
pp. 1319-1329 ◽  
Author(s):  
Junming Ho ◽  
Mehmed Z. Ertem
Keyword(s):  
Free Energy ◽  
Continuum Solvation ◽  
Solvation Models

Continuum solvation models: Dissecting the free energy of solvation

2003 ◽  
Vol 5 (18) ◽  
pp. 3827-3836 ◽  
Author(s):  
F. Javier Luque ◽  
C. Curutchet ◽  
J. Muñoz-Muriedas ◽  
A. Bidon-Chanal ◽  
I. Soteras ◽  
...  
Keyword(s):  
Free Energy ◽  
Continuum Solvation ◽  
Free Energy Of Solvation ◽  
Solvation Models

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

2013 ◽  
Vol 15 (32) ◽  
pp. 13578 ◽  
Author(s):  
Matthew J. McGrath ◽  
I-F. Will Kuo ◽  
Brice F. Ngouana W. ◽  
Julius N. Ghogomu ◽  
Christopher J. Mundy ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Gibbs Free Energy ◽  
Continuum Solvation ◽  
Free Energy Of Solvation ◽  
Solvation Models

scholarly journals Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Amin Alibakhshi ◽  
Bernd Hartke
Keyword(s):  
Machine Learning ◽  
Free Energy ◽  
Solvation Free Energy ◽  
Continuum Solvation ◽  
Free Energies ◽  
Solvation Model ◽  
Continuum Solvation Model ◽  
Solvation Models ◽  
Solvation Free Energies ◽  
Polarizable Continuum

AbstractTheoretical estimation of solvation free energy by continuum solvation models, as a standard approach in computational chemistry, is extensively applied by a broad range of scientific disciplines. Nevertheless, the current widely accepted solvation models are either inaccurate in reproducing experimentally determined solvation free energies or require a number of macroscopic observables which are not always readily available. In the present study, we develop and introduce the Machine-Learning Polarizable Continuum solvation Model (ML-PCM) for a substantial improvement of the predictability of solvation free energy. The performance and reliability of the developed models are validated through a rigorous and demanding validation procedure. The ML-PCM models developed in the present study improve the accuracy of widely accepted continuum solvation models by almost one order of magnitude with almost no additional computational costs. A freely available software is developed and provided for a straightforward implementation of the new approach.

Impact of the Solvent on the Conformational Isomerism of Calix[4]arenes:  A Study Based on Continuum Solvation Models

2004 ◽  
Vol 69 (3) ◽  
pp. 951-958 ◽  
Author(s):  
Carlos Alemán ◽  
W. K. den Otter ◽  
T. V. Tolpekina ◽  
W. J. Briels
Keyword(s):  
Continuum Solvation ◽  
Conformational Isomerism ◽  
Solvation Models

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

2012 ◽  
Vol 116 (30) ◽  
pp. 9122-9129 ◽  
Author(s):  
Varinia S. Bernales ◽  
Aleksandr V. Marenich ◽  
Renato Contreras ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Ionic Liquids ◽  
Quantum Mechanical ◽  
Continuum Solvation ◽  
Solvation Models

The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models

2004 ◽  
Vol 387 (1-3) ◽  
pp. 182-187 ◽  
Author(s):  
Luiz Antônio S Costa ◽  
Willian R Rocha ◽  
Wagner B De Almeida ◽  
Hélio F Dos Santos
Keyword(s):  
Solvent Effect ◽  
Continuum Solvation ◽  
Solvation Models
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