Hello –

 

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.

 

Good luck,

 

--

Nathan Baker

Laboratory Fellow

Pacific Northwest National Laboratory

+1-509-375-3997

http://www.linkedin.com/in/nathanandrewbaker/

 

From: Fotis Baltoumas [mailto:fotis.baltoumas@gmail.com]
Sent: Wednesday, November 06, 2013 3:11 AM
To: apbs-users@googlegroups.com
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.

 

Thank you,

Fotis Baltoumas