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From: "Miguel Lores Moreira" <miguel "-at-" ismm.edu.cu>
To: <CHEMISTRY &$at$& www.ccl.net>
Subject: RV: CCL:Polymer Modelling & BORON
Date: 	Fri, 22 Jan 1999 20:32:09 -0500
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-----Mensaje original-----
De: Richard M Day <r.m.day-0at0-cranfield.ac.uk>
Para: CHEMISTRY[ AT ]www.ccl.net <>; s.piletsky[ AT ]cranfield.ac.uk
<s.piletsky <-at-> cranfield.ac.uk>
Fecha: viernes 22 de enero de 1999 3:02
Asunto: CCL:Polymer Modelling & BORON


>
>Hi CCL'ers.
>
>This is a problem that I have been handed recently, and to be honest I'm
>not sure if this is feasible.  Any Ideas ??
>
>Using TRIPOS sybyl or MSI Quanta/Insight
>
>We would like to model a polymer that contains acids of BORON, to be able
>to create inclusion sites around contaminating molecules not included in
>the polymerisation.  The aim to measure the interaction between the
>contaminating molecules and the polymer backbone.
>
>Firstly, BORON isnt parameterised in SYBYL (except very badly in
>metals.tpd).  Secondly how can we get our polymer to "crystalise" around
>the contamination.  I thought maybe simulated annealing would do the trick
>- I'm not too sure about this because I've always worked with proteins !
>
>Any help and comments would be appreciated.
>
>Thanks,
>
>Richard D.
>
>
>
>
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