Methods for calculating geometries of transition states in solution

Jeffry D. Madura, Bernard Pettitt, J. Andrew McCammon

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Several methods are proposed for determining the differences in structure and free energy for homologous transition states in a condensed phase. The first of these methods is based upon the well-known simplex optimization scheme. The second is a variant of the simplex method. The third method uses first and second derivatives of the free energy with respect to the molecular composition and the reaction coordinate. Free energy difference calculations are used on a simple model reaction in a Lennard-Jones liquid to display the problem of finding condensed phase transition states and to test the proposed algorithms.

Original languageEnglish (US)
Pages (from-to)185-191
Number of pages7
JournalChemical Physics
Volume129
Issue number2
DOIs
StatePublished - Jan 15 1989
Externally publishedYes

Fingerprint

Free energy
free energy
Geometry
geometry
simplex method
Phase transitions
Derivatives
optimization
Liquids
liquids
Chemical analysis
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Methods for calculating geometries of transition states in solution. / Madura, Jeffry D.; Pettitt, Bernard; McCammon, J. Andrew.

In: Chemical Physics, Vol. 129, No. 2, 15.01.1989, p. 185-191.

Research output: Contribution to journalArticle

Madura, Jeffry D. ; Pettitt, Bernard ; McCammon, J. Andrew. / Methods for calculating geometries of transition states in solution. In: Chemical Physics. 1989 ; Vol. 129, No. 2. pp. 185-191.
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