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Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy.

08:00 EDT 10th March 2020 | BioPortfolio

Summary of "Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy."

We present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies. Based on calculated free energies of solvation and reaction profiles in gas phase, we set up a unified scheme to predict reaction profiles in solution. The predicted solvation free energies and reaction barriers are compared with experimental results for twenty bimolecular nucleophilic substitution reactions. These comparisons show that our hybrid solvation model can predict reliable solvation free energies and reaction barriers for chemical reactions of small molecules in aqueous solution.

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This article was published in the following journal.

Name: Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
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