QMMM Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Feb 14 2019 - 11:26:53 CST

  I am trying to get binding energies and heats of formation of a divalent copper binding to 4 sidechains in a protein. I have been doing QM/MM using PM7, but I'd like to get some opinions from more experienced computational biophysicists/chemists. For something like divalent copper, is it really worth treating my QM region with PM7? What results/values can I really trust from this? Or do you recommend a higher theory, like DFT, to apply to my QM region, even though that would slow down the computation significantly, but give better results?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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