Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and p<i>K</i><sub>a</sub> Values of Thiols.

Mirzaei, Saber; Ivanov, Maxim V; Timerghazin, Qadir K

Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pK_a Values of Thiols.

Mirzaei, Saber; Ivanov, Maxim V; Timerghazin, Qadir K.

Mirzaei S; Department of Chemistry , Marquette University , Milwaukee , Wisconsin 53201-1414 , United States.
Ivanov MV; Department of Chemistry , Marquette University , Milwaukee , Wisconsin 53201-1414 , United States.
Timerghazin QK; Department of Chemistry , Marquette University , Milwaukee , Wisconsin 53201-1414 , United States.

J Phys Chem A ; 123(44): 9498-9504, 2019 Nov 07.

Article en En | MEDLINE | ID: mdl-31318553

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2019 Tipo del documento: Article

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2019 Tipo del documento: Article