I  U  P  A  C

 

 

 

News & Notices

Organizations & People

Standing Committees

Divisions

Projects

Reports

Publications
. . CI
. . PAC
. . Macro. Symp.

. . Books
. . Solubility Data

Symposia

AMP

Links of Interest

Search the Site

Home Page

 

Pure Appl. Chem. 76(1), 189-196, 2004

Pure and Applied Chemistry

Vol. 76, Issue 1

Derivation of a molecular mechanics force field for cholesterol

Z. Cournia, A. C. Vaiana, G. M. Ullmann, and J. C. Smith

IWR – Computational Molecular Biophysics, University of Heidelberg,
Im Neuenheimer Feld 368, 69120 Heidelberg, Germany

Abstract:

As a necessary step toward realistic cholesterol:biomembrane simulations, we have derived CHARMM molecular mechanics force-field parameters for cholesterol. For the parametrization we use an automated method that involves fitting the molecular mechanics potential to both vibrational frequencies and eigenvector projections derived from quantum chemical calculations. Results for another polycyclic molecule, rhodamine 6G, are also given. The usefulness of the method is thus demonstrated by the use of reference data from two molecules at different levels of theory. The frequency-matching plots for both cholesterol and rhodamine 6G show overall agreement between the CHARMM and quantum chemical normal modes, with frequency matching for both molecules within the error range found in previous benchmark studies.

*Lecture presented at the European Molecular Liquids Group (EMLG) Annual Meeting on the Physical Chemistry of Liquids: Novel Approaches to the Structure, Dynamics of Liquids: Experiments, Theories, and Simulation,Rhodes, Greece, 7-15 September 2002. Other presentations are published in this issue, pp. 1-261.


Page last modified 3 March 2004.
Copyright © 2004 International Union of Pure and Applied Chemistry.
Questions or comments about IUPAC, please contact, the Secretariat.
Questions regarding the website, please contact web manager.