Hi JW –

 

I just calculated the electrostatic potential for the isolated balanol and then displayed it superimposed on the PKA structure.  The PKA structure didn’t influence the calculation of the balanol potential.

 

Good to hear from you!

 

Nathan

 

From: JW Feng [mailto:feng.jw@gene.com]
Sent: Thursday, June 17, 2010 2:52 PM
To: apbs-users@lists.sourceforge.net
Subject: [Apbs-users] Isosurface for ligand molecules

 

Hi Nathan and APBS Users,

On slide 57 of your presentation that was given at the NBCR workshop, you showed an image of protein kinase A inhibited by balanol. How did you generate the isosurface for balanol?  I am interested in using apbs to calculate electrostatic surface of a ligand and see how it complements the electrostatic surface of the receptor binding pocket.

Thanks,

JW

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JW Feng Ph.D.
Computational Chemistry and Cheminformatics
Genentech, Inc.
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Tel: 650-225-4529
Fax: 650-467-5155
feng.jw@gene.com
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