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Article ID: 634 - Last Modified:

Is the effective charge displayed in the Glide log file the metal ion charge?

The effective metal charge computed by Glide is not the same as the formal charge on the metal ion. The effective charge includes the environment of the metal atom; i.e., the ligating receptor atoms. This effective, or 'net', charge on the metal center is important for determining whether to reward specific ligand-metal interactions. There is a reward for anionic ligand atoms interacting with net-positive metal centers; this term allows Glide to recognize the observed strong preference for such interactions in metalloproteases.

Keywords: Effective metal charge, formal metal charge

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