Monte Carlo determination of the internal energies of hydration for the Ala dipeptide in the C7, C5, αR, and PII conformations

P. K. Mehrotra, M. Mezei, D. L. Beveridge

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4 Scopus citations

Abstract

The internal energies of hydration of the Ala dipeptide in the C7, C5, αR, and PII conformations were computed with the Monte Carlo method. The results indicate that both the αR and PII conformations are preferentially stabilized by hydration in general accord with the results of recent experiments described by Madison and Kopple. The major contributing factor for the stability of internal energy of hydration for these conformations can be traced to the hydration of the carbonyl group.

Original languageEnglish
Pages (from-to)301-308
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume26
Issue number11 S
DOIs
StatePublished - 1984
Externally publishedYes

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