Abstract
Atom-centered partial charges are calculated for the Fe-heme in cytochrome P45Ocam 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 Feporphine model. Basis set dependence of these charges is observed using the LANL1DZ, LANL2DZ and augmented 6-3IG 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.
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Manchester, J.I., Paulsen, M.D., Ornstein, R.L. (1995). Calculation of Atom-Centered Partial Charges for Heme. In: Pullman, A., Jortner, J., Pullman, B. (eds) Modelling of Biomolecular Structures and Mechanisms. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 27. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0497-5_15
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DOI: https://doi.org/10.1007/978-94-011-0497-5_15
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