The structure of water surrounding a peptide: a theoretical approach

B. Montgomery Pettitt, Martin Karplus

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

Recently developed integral equation methods for the evaluation of correlations of polar molecular solutes in polar solvent media have been solved for the alanine dipeptide in water. The results are compared with simulations of similar model systems. The use of the full molecular site-site correlations determined in this work can be used in approximate non-superposition theories for conformational populations in solution.

Original languageEnglish (US)
Pages (from-to)383-386
Number of pages4
JournalChemical Physics Letters
Volume136
Issue number5
DOIs
StatePublished - May 15 1987
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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