Subject: CCL: RE PM3 for phosphates

From: "Johan Landin" <[email-masked]>
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

_______________________________________________________________
Johan Landin                       Tel:   +46 31 773 3767
Dept. of Medical Biochemistry      Fax:   +46 31 41 6108
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