The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach

Bernard Pettitt, Martin Karplus

Research output: Contribution to journalArticle

149 Citations (Scopus)

Abstract

Results of an application of integral equation theory to the determination of the intramolecular potential of mean force for the alanine dipeptide. N-methyl alanine acetamide, in aqueous solution are presented. The calculations are based on Ornstein-Zernike-like equations for polar systems with an intramolecular superposition approximation. The solvated free energy surface for the dipeptide as a function of the dihedral angles φ and ψ (Ramachandran plot) is determined and compared with the vaccum surface calculations. Conformations that are essentially forbidden in vaccum are found to be significant in aqueous solution. The solvent contributions to the free energy surface are decomposed into enthalpic and entropic terms. Possible applications and extensions of the method are outlined.

Original languageEnglish (US)
Pages (from-to)194-201
Number of pages8
JournalChemical Physics Letters
Volume121
Issue number3
DOIs
StatePublished - Nov 8 1985
Externally publishedYes

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Dipeptides
alanine
Alanine
aqueous solutions
Free energy
free energy
Dihedral angle
Integral equations
Conformations
dihedral angle
integral equations
plots
approximation

ASJC Scopus subject areas

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

Cite this

The potential of mean force surface for the alanine dipeptide in aqueous solution : a theoretical approach. / Pettitt, Bernard; Karplus, Martin.

In: Chemical Physics Letters, Vol. 121, No. 3, 08.11.1985, p. 194-201.

Research output: Contribution to journalArticle

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