Summary: force f. and sugar puckering
Dears,
here's summary of responses to following posting:
>Subject: force field and sugar puckering
>
>Dear netters,
>
>can someone give hints, what force field or semiempirical method are
>best for predicting sugar puckering of ribose (deoxyribose) in
>nucleosides.
>
> Thanks,
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From csonka "-at-" web Fri Nov 10 18:12:56 1995
<strajbl> Subject: Re: CCL:force field and sugar puckering
Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii
Status: RO
Marek
MM3(92) will do. See the Dowd, French paper in Carbohydr. Res.
264 (1994) 1. I think MM2 will be ok too.
Gabor
--
Gabor I. Csonka Budapest University of
Technology FAX: (361) 463.36.42 Inorganic Chemistry
Dept. Ch. Bldg csonka "-at-" web.inc.bme.hu H-1111, Bp.
Szent Gellert ter 4
http://www.fsz.bme.hu/bme/chemical/csonka.html
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From box "-at-" scisun.sci.ccny.cuny.edu Fri Nov 10 19:34:03 1995
CHEMISTRY "-at-" ccl.net, strajbl Subject: Re: CCL:force field and
sugar puckering Status: RO
Hi
You can try STR3DI.EXE which has a new force field specifically
designed to incorporate lone pairs into molecular mechanics.
Look at the web page for Exorga Inc., who are the distributors
of the program.
http://pages.prodigy.com/NJ/exorga/exorga.html
VB
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From scott "-at-" sciencemedia.com Fri Nov 10 20:28:52 1995
scott "-at-" sciencemedia.com (Scott Struthers) Subject: Re: CCL:force
field and sugar puckering Status: RO
Contact Carl Ewig (carl "-at-" biosym.com) or Arnie
Hagler(arnie "-at-" biosym.com). They recently finished a whole bunch
of work on exactly this subject, both quantum and force field
based.
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From chpajt "-at-" bath.ac.uk Fri Nov 10 22:19:31 1995
I would suggest Charmm - I would avoid AM1 or PM3. I would be
very interested in any other replies - please sould you summery
to the list.
All the best
Alex (see my web page about comformational errors in AM1)
+--------------------------------------------------+ |Alternate
E-mail A.J.Turner "-at-" Bath.ac.uk | |www home "-at-"
http://www.bath.ac.uk/~chpajt/home.html|
+--------------------------------------------------+
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From al "-at-" bob.usuf2.usuhs.mil Fri Nov 10 23:20:23 1995
Alfred French uses MM3 almost exclusively for his carbohydrate
work. He is perhaps the expert in the field; he has edited an
ACS symposium volume.
Alfred Lowrey
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