Subject: Summary: force f. and sugar puckering

From: Marek Strajbl <[email-masked]>
Date: Tue, 14 Nov 95 11:53:10 -0800

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@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 [email-masked]           H-1111, Bp.
	Szent Gellert ter 4
	http://www.fsz.bme.hu/bme/chemical/csonka.html
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	From [email-masked]  Fri Nov 10 19:34:03 1995
	[email-masked], 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 [email-masked]  Fri Nov 10 20:28:52 1995
	[email-masked] (Scott Struthers) Subject: Re: CCL:force
	field and sugar puckering Status: RO

	Contact Carl Ewig ([email-masked]) or Arnie
	Hagler([email-masked]).  They recently finished a whole bunch
	of work on exactly this subject, both quantum and force field
	based.

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	From [email-masked]  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)

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	From [email-masked]  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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