CCL: RE PM3 for phosphates

From: "Johan Landin" <landin -AatT- membrana.mednet.gu.se>
Subject: CCL: RE PM3 for phosphates
Date: Sat, 19 Aug 1995 00:11:08 -0600

 >    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
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