From: |
"Miguel Lores Moreira" <miguel $#at#$ ismm.edu.cu> |
Date: |
Fri, 22 Jan 1999 20:32:09 -0500 |
Subject: |
RV: CCL:Polymer Modelling & BORON |
-----Mensaje original-----
De: Richard M Day
Para: CHEMISTRY &$at$& www.ccl.net <>; 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.
>
>
>
>
>-------This is added Automatically by the Software--------
>-- Original Sender Envelope Address: chemistry-request -AatT- www.ccl.net
>-- Original Sender From: Address: r.m.day <-at-> cranfield.ac.uk
>CHEMISTRY ^at^ www.ccl.net: Everybody | CHEMISTRY-REQUEST ^at^ www.ccl.net:
Coordinator
>MAILSERV { *at * } www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher:
www.ccl.net
73
>Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH ^at^ www.ccl.net -- archive search
> Web: http://www.ccl.net/chemistry.html
>
>
Similar Messages
01/22/1999: RV: CCL:Polymer Modelling & BORON
01/22/1999: RV: CCL:CCL:Q:Accessible surface of Metal atom
01/22/1999: RV: CCL:CCL:Q:Accessible surface of Metal atom
02/26/1999: Re: CCL:Biological relevance of aluminium
02/25/1999: Re: CCL:Biological relevance of aluminium
01/21/1999: Re: CCL:CCL:Q:Accessible surface of Metal atom
11/18/1995: Re: CCL:M:sparkles atoms in Mopac
01/22/1999: Polymer Modelling & BORON
01/22/1999: RV: CCL:CCL:Q:Accessible surface of Metal atom
03/21/1996: CCL:Pronunciation of "Conformer"
Raw Message Text
|