Subject: RE: Help with MOE

From: "Robinson, James" <James.Robinson:at:evotec.com>
Date: Wed, 6 Jul 2005 08:04:32 +0100

Its is possible to use a wash function, this deprotonates acids and
protonates amines.

James

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net] On
Behalf Of Axel Mathieu
Sent: 02 July 2005 04:36
To: chemistry:at:ccl.net
Subject: CCL:Help with MOE

Hello Sandeep,
 
I've you're looking for the same function as in InsightII to adjust
hydrogens according to pH, I did not find one. However, this should not
be too difficult to script and maybe CCG already has one. You can look
at their site (SVL exchange) or directly contact support.
 
APM

________________________________

From: Computational Chemistry List on behalf of SANDEEP KUMAR
Sent: Thu 6/30/2005 11:29 AM
To: chemistry:at:ccl.net
Subject: CCL:Help with MOE

Hello:

I was wondering if there is a simple way to set the pH for a
protein-ligand complex in MOE (Molecular Operations Environment from
CCG) for the purpose of molecular electrostatics and simulations
calculations. 

Any input shall be greatly appreciated.

Yours sincerely,
Sandeep Kumar

-------------------------------------------------------------------
Dr. Sandeep Kumar,
Associate Research Scientist,
Johns Hopkins University Department of Biology,
106 Mudd Hall, 3400 N. Charles Street,
Baltimore, MD 21218,  USA.
Phone: 410-516-8433,
Email: kumarsan:at:jhu.edu.
URL:  http://myprofile.cos.com/Kumarsan.
or      https://jshare.johnshopkins.edu/skumar23/public_html/

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