Subject: FW: Request about molecular modelling

From: "Golab, Joseph T" <golabjt_at_bp.com>
Date: Tue, 24 Jun 2003 16:47:44 -0500

CCL MEMBER:

To the CCL List on behalf of these two Italian PHD students.  It would be
best to respond directly to Vesentini Simone "vesentini_at_biomed.polimi.it"
but I will forward all the responses I receive.

  >> They are seeking hints on references to papers which discuss FF
parameters for SO3- groups, preferably in proteins <<

Thanks in advance for any and all help you can relay to them.

   Joe
________________________________________________________________
Joseph T. Golab                      Phone:  +1 (630) 961-7878
BP Naperville Complex, C-7           Fax:    +1 (630) 420-4382
150 W. Warrenville Rd                e-mail: GolabJT_at_BP.com
Naperville, IL  60563                SOCON:  231

-----Original Message-----
From: Vesentini Simone [mailto:vesentini_at_biomed.polimi.it]
Sent: Wednesday, June 11, 2003 9:09 AM
To: Golab, Joseph T
Subject: Request about molecular modelling

Dear Mr. Golab,
    we are two italian Ph.D. students from the Bioengineering Department of
the Politecnico di Milano. One of our research areas is the developement of
a multiscale model of tendons. For this purpose we are now focusing on the
molecular modelling of some structural proteins (collagen) and
polisaccharides (glycosamminoglycan) by means of the Cerius2 software. In
particular, our goal is then evaluation of the force-elongation
characteristic of glycosamminoglycans; we progressively stretch the molecule
and evaluate its potential energy through a CVFF forcefields, which models
the interaction between bonded atoms by means of a Morse potential. 
We are writing you the present e-mail because of a problem we still haven't
overcome: we have no reliable information about the parameters we have to
assign to the atoms of the SO3- groups which are part of
glycosamminoglycans. Could you suggest us a reference we could refer to?
We thank you in advance for your time and we send you our best regards.

Yours Sincerely,

Simone Vesentini
Emiliano Votta