Free-energy simulation studies on the hydration of tetramethylurea and tetramethylthiourea

Mihaly Mezei, Gábor Jancsó

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Free-energy simulations are presented calculating the difference between the hydration free energies of tetramethylurea and tetramethylthiourea. The results are combined with estimates of the free energies of evaporation (sublimation) to explain the difference in the solubilities of the two compounds. The free energy simulations used thermodynamic integration and were repeated with two parametrizations and with different polynomial paths.

Original languageEnglish
Pages (from-to)237-240
Number of pages4
JournalChemical Physics Letters
Volume239
Issue number4-6
DOIs
StatePublished - 16 Jun 1995
Externally publishedYes

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