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Article ID: 881 - Last Modified:

How are the partial charges assigned to metal complexes for the impref minimization stage of protein preparation?

In the general case, the formal charges of the complex are spread over the next neighbors of the metal centers and the bond charge increments are based on the electronegativity difference between the bonded atoms. For some systems such as hemes, the bond charge increments used in charge spreading are fitted to reproduce quantum mechanical charges derived from the electrostatic potential.

Keywords: zero-order bond, metal coordination, partial charge, ion, reduced, QM, electrostatic potential

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