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.
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