Subject: SUMMARY: looking for MM2 parameters

From: Roberta Galeazzi <[email-masked]>
Date: Fri, 21 Feb 1997 13:25:18 +0100

Hi all!

as I promised, here is the summary of the responses  about MM2 parameters
for sulfonamides and sulfonylureas.

Thank you all for your help

Roberta

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Dr. Roberta Galeazzi

Dipartimento di Scienze dei Materiali e della Terra
Universita' di Ancona
via Brecce Bianche 
60131 Ancona - Italy

e-mail: [email-masked]

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From: Phil Bays <[email-masked]>
To: Roberta Galeazzi <[email-masked]>
Subject: Re: CCL:looking for MM2 parameters

I have, in collaboration with Phil Bowen at Georgia, submitted a 
manuscript with thise parameters in it to Theochem.   Not sure what the 
status the manuscript is at the moment, but will forward your note to 
Phil Bowen.

Phil Bays
Saint Mary's College
Notre Dame   IN  46556
[email-masked]

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From: "Dr. J. Phillip Bowen" <[email-masked]>
X-Sender: [email-masked]

Hello,

We have developed MM3 sulfonamide parameters.  A paper should be appearing
in THEOCHEM (J. Mol. Struct.) if it has not already appeared regarding
this subject.  Let me dig into my files, and I can forward the parameters
to you.

Phil Bowen

*********************************************************
J. Phillip Bowen, Ph.D.
Department of Chemistry
Computational Center for Molecular Structure and Design
University of Georgia
Athens, Georgia  30602

Phone:  706-542-2054
FAX:	706-542-2673
EMAIL:	[email-masked]
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From: Randy Murphy <[email-masked]>

We have been doing some calculations of some sulfonamides by many
different methods.  What are you in particular looking for ?  The
MM2 parameters and such can be readily calculated as there really are
not any strange heteroatoms involved; we have on occasion had problems
with S in some strange valence state but usually applying appropriate
parameters corrects any strange results.  I would be glad to share
what we have in this reagrd with you but it just isn't clear what
parameters are giving you problems

best regards
Randy Murphy

Randall B. Murphy Ph.D.
Associate Professor of Chemistry and
Neural Science
[email-masked]
212-998-8433

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From: Lipkowitz <[email-masked]>

One possibility is to look in volume 6 of Reviews in Computational Chemistry,
Lipkowitz & Boyd, Eds. , VCH Publishers, 1995.

Appendix I has a list of published force field parameters.
To: Roberta Galeazzi <[email-masked]>
From: Flemming Steen Jorgensen <[email-masked]>
Subject: Re: looking for MM2 parameters
The following reference may help you:

Kontoyianni, M., Hoffman, A.J. and Bowen, J.P. Ab initio and molecular
mechanics calculations on imine derivatives: A study of the rotational
barriers and the development of MM2 parameters. J.Comput.Chem. 13:57-65,
1992.

Flemming

[email-masked]

From: "Durst, Gregory L." <[email-masked]>

Concerning your message...

>>Hi all!
>>
>>I'm looking for MM2 parameters for sulfonammides, sulfonylureas and ureas
>>(particularly ab initio derived parameters).
>>Does anyone know where I can find any references?

See Appendix 1, "Published Force Field Parameters" (pp 355-381) by E.
Osawa and K. Lipkowitz, in "Reviews in Computational Chemistry, Vol. 6",
Lipkowitz & Boyd, eds., VCH Publishers, Inc., NY, 1995.

Regards,
Greg
+-----------------------------------------------------------------------
+
|   Gregory L. Durst                   Computational Chemistry
|
|   phone:   317/337-3413              DowElanco  R&D
|
|   email:   [email-masked]      9330 Zionsville Rd.  Bldg 306/D2
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|                                      Indianapolis, IN  46268   USA
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From: "Erickson, Jon" <[email-masked]>

Roberta,

You may want to search the CCL archives for an answer to this question
as it has already been asked and summarized quite nicely.

Here are a few references, unfortunately they are for AMBER and CHARMm.

Rossi et al, J. Med Chem, 1995, 38, 2061
Nicholas et al. J. Phys. Chem, 1991, 95, 9803
Bindal et al, JACS, 1990, 112, 7861
Huige et al, J. Comp. Chem, 1995, 16, 56.

Jon Erickson
DowElanco CAMD
[email-masked]
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