RE: Help with MOE

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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