You could try to assess interaction energy of H-bonds this way – but I would be very skeptical of the results since many important H-bonding interactions are not described well by point monopole electrostatics.
Pacific Northwest National Laboratory
From: Fotis Baltoumas [mailto:fotis.baltoumas@...]
Sent: Wednesday, November 06, 2013 3:11 AM
Subject: [apbs-users] Can APBS be used in the estimation of hydrogen bond energy?
Dear APBS Users,
Since hydrogen bonds are electrostatic in nature, I was wondering whether APBS could be used to calculate their energy in protein-protein interactions. I know that calculation of the total electrostatic interaction energy would include their contribution, but I would like to know if there is a way, through APBS, to estimate the energy of H-bonds alone.
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