From landin@membrana.mednet.gu.se Fri Aug 18 18:19:01 1995 Received: from mailer.gu.se for landin@membrana.mednet.gu.se by www.ccl.net (8.6.10/950810.1506) id SAA03604; Fri, 18 Aug 1995 18:10:40 -0400 Received: from membrana.mednet.gu.se (membrana.mednet.gu.se [130.241.71.23]) by mailer.gu.se (8.6.10/8.6.10) with ESMTP id AAA12256; Sat, 19 Aug 1995 00:10:34 +0200 Received: by membrana.mednet.gu.se (940816.SGI.8.6.9/940406.SGI.AUTO) id AAA04176; Sat, 19 Aug 1995 00:11:14 +0200 From: "Johan Landin" Message-Id: <9508190011.ZM4174@membrana.mednet.gu.se> Date: Sat, 19 Aug 1995 00:11:08 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: CCL: RE PM3 for phosphates Cc: landin@clavicula.mednet.gu.se, dave@wh.bayer.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii > Does anyone have any info regarding the > accuracy of PM3 for phosphates (in particular > ATP but any phosphate will do)? I have looked > in JCC 10 (1989) 221-264 and cannot seem to > find anything regarding this. Any info would > be greatly appreciated.... We have recently investigated this for the case of the dimethylphosphate anion and found that PM3 was unable to describe the conformational energy surface correctly. See Landin, J., Pascher, I. & Cremer, D. Journal of Physical Chemistry 99, 4471-4485 (1995). which also gives an explanation to the PM3 failure. Anyone interested in a reprint should send an e-mail request. Regards /Johan _______________________________________________________________ Johan Landin Tel: +46 31 773 3767 Dept. of Medical Biochemistry Fax: +46 31 41 6108 Medicinaregatan 9 Home: +46 31 14 7554 S-413 90 Goteborg, Sweden Email: landin@mednet.gu.se