Re: AMBER: Is MM-PBSA doable for transition metals ?

From: Bill Ross <>
Date: Mon, 24 Oct 2005 10:10:44 -0700 (PDT)

> I have been currently working on binding energetics of
> copper ions in complex with a protein

This paper may be useful; note that copper parameters derived for
copper-water interactions may not apply for copper in protein,
owing to the different parameterization of tip/spc waters.

        Ion-Induced Stabilization of the G-DNA Quadruplex: Free
        Energy Perturbation Studies. W.S. Ross and C.C. Hardin
        Journal of the American Chemical Society 116, 6070 (1994).

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Received on Mon Oct 24 2005 - 18:53:00 PDT
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