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Pure Appl. Chem., 2004, Vol. 76, No. 1, pp. 189-196

Derivation of a molecular mechanics force field for cholesterol

Zoe 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.