The structure of water surrounding a peptide

a theoretical approach

Bernard Pettitt, Martin Karplus

Research output: Contribution to journalArticle

32 Citations (Scopus)

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

Fingerprint

Dipeptides
Alanine
Integral equations
peptides
Peptides
Water
alanine
water
integral equations
solutes
evaluation
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

The structure of water surrounding a peptide : a theoretical approach. / Pettitt, Bernard; Karplus, Martin.

In: Chemical Physics Letters, Vol. 136, No. 5, 15.05.1987, p. 383-386.

Research output: Contribution to journalArticle

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