Accounting for Polarization Cost When Using Fixed Charge Force Fields. II. Method and Application for Computing Effect of Polarization Cost on Free Energy of Hydration

2010 ◽  
Vol 114 (26) ◽  
pp. 8631-8645 ◽  
Author(s):  
William C. Swope ◽  
Hans W. Horn ◽  
Julia E. Rice
Keyword(s):  
Free Energy ◽  
Force Fields ◽  
Fixed Charge ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

ChemInform Abstract: Development of Three-Dimensional Descriptors Represented by Tensors: Free Energy of Hydration Density Tensor.

ChemInform ◽  
2010 ◽  
Vol 30 (32) ◽  
pp. no-no
Author(s):  
Su Hwan Son ◽  
Cheol Kyu Han ◽  
Soon Kil Ahn ◽  
Jeong Hyeok Yoon ◽  
Kyoung Tai No
Keyword(s):  
Free Energy ◽  
Three Dimensional ◽  
Density Tensor ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

Monte Carlo study of free energy of hydration for Li+, Na+, K+, F−, and Cl− with ab initio potentials

1988 ◽  
Vol 88 (12) ◽  
pp. 7766-7771 ◽  
Author(s):  
M. Migliore ◽  
G. Corongiu ◽  
E. Clementi ◽  
G. C. Lie
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Ab Initio ◽  
Monte Carlo Study ◽  
Energy Of Hydration ◽  
Ab Initio Potentials ◽  
Free Energy Of Hydration

scholarly journals The Optimality and Accuracy of Computer Calculations of the Gibbs Free Energy of Hydration of Molecules in the Continuum Models of Solvation

2019 ◽  
Author(s):  
К.М. Шеповалов ◽  
◽  
О.А. Маслова ◽  
С.А. Безносюк ◽  
М.С. Жуковский ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Continuum Models ◽  
Computer Calculations ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration ◽  
The Continuum

scholarly journals A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

2020 ◽  
Author(s):  
Braden Kelly ◽  
William Smith
Keyword(s):  
Free Energy ◽  
Electronic Structure ◽  
Force Fields ◽  
Free Energy Calculations ◽  
Fixed Charge ◽  
Basis Sets ◽  
Hydration Free Energy ◽  
Simple Method ◽  
Test Set ◽  
Partial Charges

<div><div>The incorporation of polarizability in classical force-field molecular simulations is an ongoing area of research. We focus here on its application to hydration free energy simulations of organic molecules. In contrast to computationally complex approaches involving the development of explicitly polarizable force fields, we present herein a simple methodology for incorporating polarization into such simulations using standard fixed-charge force-fields, which we call the Alchemically Polarized Charges (APolQ) method. APolQ employs a standard classical alchemical free energy change simulation to calculate the free energy difference between a fully polarized solute particle in a condensed phase and its unpolarized state in a vacuum. One electronic structure (ES) calculation to of the electron densities is required for each state: for the former, we use a Polarizable Continuum Model (PCM), and for the latter we use vacuum-phase electronic structure calculations.</div><div><br></div><div>We applied APolQ to hydration free energy data for a test set of 45 neutral solute molecules in the FreeSolv database, and compared results obtained using three different water models (SPC/E, TIP3P, OPC3) and using MBIS and RESP partial charge methodologies. ES calculations were carried out at the MP2 level of theory and with cc-pVTZ and aug-cc-pVTZ basis sets. In comparison with AM1-BCC, we found that APolQ outperforms it for the test set. Despite our method using default GAFF parameters, the MBIS partial charges yield Absolute Average Deviations (AAD) 1.5 to 1.9 kJ·mol<sup>−1</sup> lower than AM1-BCC.</div><div><br></div><div>We conjecture that this method can be further improved by fitting the Lennard-Jones and torsional parameters to partial charges derived using MBIS or RESP methodologies. </div></div>

Oil and water do not mix—hydrophobic hydration

Surfactants ◽  
2019 ◽  
pp. 17-24
Author(s):  
Bob Aveyard
Keyword(s):  
Free Energy ◽  
Water Structure ◽  
Hydrophobic Hydration ◽  
Micelle Formation ◽  
Aqueous Environment ◽  
Thermodynamic Quantities ◽  
Positive Contribution ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration ◽  
Nonpolar Molecules

Many surfactants contain hydrocarbon moieties that are removed from their aqueous environment (‘dehydrated’) in, for example, adsorption and micelle formation. Hydrophobic hydration relates to the interactions between individual nonpolar solute molecules and water, and can be probed using thermodynamic quantities for the dissolution of dilute hydrocarbon vapours to form dilute aqueous solutions. Contrary to the simple expectation that the entropy of hydration of a nonpolar moiety should be positive (due to disruption of water structure), it is large and negative, giving a large positive contribution to the free energy of hydration. The hydration of nonpolar molecules in water leads to an attraction between the molecules in close proximity, which is termed hydrophobic bonding. Although the free energy of hydration of nonpolar groups in bulk aqueous solution is positive, the interaction free energy of nonpolar molecules/groups with interfacial water at an air/water interface is negative.

In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration

2007 ◽  
Vol 111 (7) ◽  
pp. 1872-1882 ◽  
Author(s):  
Jan Westergren ◽  
Lennart Lindfors ◽  
Tobias Höglund ◽  
Kai Lüder ◽  
Sture Nordholm ◽  
...  
Keyword(s):  
Free Energy ◽  
In Silico ◽  
Drug Solubility ◽  
In Silico Prediction ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration
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