Knowledge Base

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

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles