publication . Article . 2019

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

Шеповалов, К.М.; Маслова, О.А.; Безносюк, С.А.; Жуковский, М.С.; Жуковская, Т.М.;
Open Access Russian
  • Published: 06 Mar 2019 Journal: Izvestiya of Altai State University (issn: 1561-9451, eissn: 1561-9443, Copyright policy)
  • Publisher: Izvestiya of Altai State University
  In this paper, computer simulations of dissolving some small organic molecules: methanol (CH3OH), ethanol (CH5OH), acetamide (H3CC(O)NH2), methanethiol (CH3SH), methylamine (CH3NH2), chloromethane (CH3Cl) in water and calculations of the Gibbs free energy of hydration are performed. Calculations of the free energy of hydration are carried out within the framework of two well-known continuum solvation models: Solvation Model of Density (SMD) and Conductor-like Polarizable Continuum Model (CPCM). The quantum-mechanical part of the calculations is performed by the method of the hybrid density functional b3lyp and the restricted Hartree-Fock method. A compara...
arXiv: Physics::Chemical Physics
free text keywords: condensed matter physics, continual solvation models, density functional method, Hartree - Fock method, computer simulation, free energy of dissolution, hydration of organic molecules, физика конденсированного состояния, континуальные модели сольватации, метод функционала плотности, метод Хартри - Фока, компьютерное моделирование, свободная энергия растворения, гидратация органических молекул

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