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 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

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.

scholarly journals Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory

J ◽  
2021 ◽  
Vol 4 (4) ◽  
pp. 604-614
Author(s):  
Dipankar Roy ◽  
Andriy Kovalenko
Keyword(s):  
Free Energy ◽  
Partition Coefficients ◽  
Three Dimensional ◽  
Free Energy Calculations ◽  
Free Energy Of Solvation ◽  
Interaction Site ◽  
Site Model ◽  
Aliphatic Ketones ◽  
Solvation Models ◽  
Solvation Theory

The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.

scholarly journals DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

2020 ◽  
Vol 18 (1) ◽  
pp. 857-873
Author(s):  
Kornelia Czaja ◽  
Jacek Kujawski ◽  
Radosław Kujawski ◽  
Marek K. Bernard
Keyword(s):  
Free Energy ◽  
Molecular Orbital ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Chemical Hardness ◽  
Free Energy Of Solvation ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Condensed Fukui Functions ◽  
Charge Partitioning

AbstractUsing the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes the following physicochemical properties of these derivatives: electronegativity and polarisability (Mulliken charges, adjusted charge partitioning, and iterative-adjusted charge partitioning approaches); free energy of solvation (solvation model based on density model and M062X functional); highest occupied molecular orbital (HOMO)–lowest occupied molecular orbital (LUMO) gap together with the corresponding condensed Fukui functions, time-dependent DFT along with the UV spectra simulations using B3LYP, CAM-B3LYP, MPW1PW91, and WB97XD functionals, as well as linear response polarisable continuum model; and estimation of global chemical reactivity descriptors, particularly the chemical hardness factor. The charges on pyrrolic and pyridinic nitrogen (the latter one in the quinolone ring of compound 8, as well as condensed Fukui functions) reveal a significant role of these atoms in potential interactions of azole ligand–protein binding pocket. The lowest negative value of free energy of solvation can be attributed to carbazole 6, whereas pyrazole 7 has the least negative value of this energy. Moreover, the HOMO–LUMO gap and chemical hardness show that carbazole 6 and indole 5 exist as soft molecules, while fused pyrazole 7 has hard character.

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

Studies on free energy of solvation of certain nitrogen containing heterocyclic compounds

2013 ◽  
Vol 554 ◽  
pp. 32-38
Author(s):  
Subburam Mahalakshmi ◽  
Rahiman Sahib Raj Mohamed ◽  
Venu Kannappan ◽  
Venkatachalam Sathyanarayanamoorthi
Keyword(s):  
Free Energy ◽  
Heterocyclic Compounds ◽  
Free Energy Of Solvation
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