Calculation of atom-centered partial charges for heme [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 1994.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- 8 pages : digital, PDF file
- Additional Creators:
- Pacific Northwest Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- Atom-centered partial charges are calculated for the Fe-heme in cytochrome P450cam for use in molecular dynamics simulations of polar substrates bound in the active site of the enzyme. Charges are fit to the electrostatic potential produced by ab initio UHF wavefunctions for an Fe-porphine model. Basis set dependence of these charges is observed using the LANL1DZ, LANL2DZ and augmented 6-31G levels of theory. Upon geometry optimization of the enzyme, these charge sets cause varying degrees of distortion of the porphyrin from its crystallographically observed conformation. Scaling the charges calculated from the augmented 6-31G basis by 75% reduces the heme distortion while preserving reasonable interactions with a polar substrate. A comparison of the calculated charges with other published values is presented.
- Published through SciTech Connect.
": Grant KP0402"
27. Jerusalem symposium in quantum chemistry and biochemistry,Jerusalem (Israel),23-26 May 1994.
Paulsen, M.D.; Ornstein, R.L.; Manchester, J.I.
- Funding Information:
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