[AMBER] Advice on calculating binding energies of enantiomers

From: Billiot, Eugene <Eugene.Billiot.tamucc.edu>
Date: Wed, 16 Sep 2020 14:05:50 +0000

Hello Folks,
        My research focuses on examining the factors responsible for chiral recognition with amnio acid based micelles. While I am not a complete novice to computational chemistry, I am pretty close to it. I have been using MMPBSA and MMPBGA to calculate binding energies but I recently come to suspect that neither of these two techniques may be adequate (accurate enough) to calculate the differences in binding energy of two different enantiomers since often the differences in binding energies are very small. Any advice on which technique(s) I should be using would be greatly appreciated.

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Received on Wed Sep 16 2020 - 07:30:02 PDT
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