Subject: t-state for peptide hydrolysis

From: "David Anick" <[email-masked]>
Date: Tue, 5 Oct 1999 21:19:52 -0400

Dear CCLers,

I posted a query on the t-state for peptide bond hydrolysis.  There were three
responses, that were quite helpful.  Thank you all very much.  Here they are:

     1.
Hello,
Mark Gordon, Kim, Baldridge and I have a published a paper on the
subject in J. Phys. Chem. sometime in the early nineties.

Best regards,

Jan Jensen
Assistant Professor of Chemistry
University of Iowa

[NOTE: The reference is:
Jan H. Jensen, Kim H. Baldridge, and Mark S. Gordon, Uncatalyzed Peptide Bond
Formation in the Gas Phase,  J. Phys. Chem. 96 (1992), 8340-8351.]

     2.
[Sent by Matthew Schlecht:]
Dave,

    I don't know if it contains all the data you seek (I don't have the
paper easily accessible), but I think the following Clark Still paper
contains some of the thermodynamic values you're looking for:

"Hydrolysis of a Peptide Bond in Neutral Water" Kahne, D.; Still, W. C.
J. Am. Chem. Soc. 1988 110 7529.

     3.
Hi, David,

I did some calculations on amide bond hydrolysis, which may be of
interest to you. Although it is a peptide by itself, it should be
close mimic. Both geometries and energetics in gas phase and
solution were calculated and compared with experimental data. As
for enzymatic free energy barrier, it can be calculated easily from
rate constant. The reference is:  J. Mol. Struct. (THEOCHEM.) 1998,
429, 41-48 (A theoretical study of a nucleophilic addition reaction
in the gas phase amd in aqueous solution: peptide bond hydrolysis).
Hope this is useful to you. Take care.   Yajun

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Ya-Jun Zheng, Ph.D
DuPont
Stine-Haskell Research Center
P. O. Box 30
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Phone: (302) 366-5231 or (302) 695-1440
Fax: (302) 366-5783
E-mail: [email-masked]
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