Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models

1999 ◽  
Vol 110 (14) ◽  
pp. 6858-6870 ◽  
Author(s):  
B. Mennucci ◽  
R. Cammi ◽  
J. Tomasi
Keyword(s):  
Free Energy ◽  
Continuum Solvation ◽  
Complete Formulation ◽  
Second Derivatives ◽  
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

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

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.

System of thermodynamic quantities in the McMillan-Mayer solution theory

1985 ◽  
Vol 50 (4) ◽  
pp. 791-798 ◽  
Author(s):  
Vilém Kodýtek
Keyword(s):  
Free Energy ◽  
Generating Function ◽  
Simple Form ◽  
Unit Volume ◽  
Thermodynamic Quantities ◽  
Solution Theory ◽  
Pure Solvent ◽  
Second Derivatives ◽  
Definition Of ◽  
Derivatives Of

The McMillan-Mayer (MM) free energy per unit volume of solution AMM, is employed as a generating function of the MM system of thermodynamic quantities for solutions in the state of osmotic equilibrium with pure solvent. This system can be defined by replacing the quantities G, T, P, and m in the definition of the Lewis-Randall (LR) system by AMM, T, P0, and c (P0 being the pure solvent pressure). Following this way the LR to MM conversion relations for the first derivatives of the free energy are obtained in a simple form. New relations are derived for its second derivatives.

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

Analytical second derivatives of the free energy in solution by polarizable continuum models

1998 ◽  
Vol 109 (15) ◽  
pp. 6246-6254 ◽  
Author(s):  
Maurizio Cossi ◽  
Vincenzo Barone
Keyword(s):  
Free Energy ◽  
Continuum Models ◽  
Second Derivatives ◽  
Polarizable Continuum ◽  
Derivatives Of

Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

2012 ◽  
pp. 143-152
Author(s):  
Alessandro Biancardi ◽  
Roberto Cammi ◽  
Chiara Cappelli ◽  
Benedetta Mennucci ◽  
Jacopo Tomasi
Keyword(s):  
Continuum Solvation ◽  
Vibrational Coupling ◽  
Dna Oligomers ◽  
Solvation Models ◽  
Computational Strategy
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