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From: "Kwanyong Seo" <blue_sky_at_kaist.ac.kr>
To: "CCL" <chemistry_at_ccl.net>
Subject: CCL: transition dipole moment
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From chemistry-request@ccl.net Mon Nov 24 12:33:00 2003
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From: "Pandey, Jaya" <JPandey*at*chla.usc.edu>
To: "'chemistry*at*ccl.net'" <chemistry*at*ccl.net>
Subject: GLP and GMP
Date: Mon, 24 Nov 2003 09:31:47 -0800
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Dear All,

Is anyone aware of some quality courses on-line or regular for GLP and GMP
standards mainly in Los Angeles area. Does one have to get a certificate for
getting entry into Industry?

Please reply,

Thanks,

Jaya



From chemistry-request@ccl.net Mon Nov 24 13:45:37 2003
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Subject: B3LYP in g98
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Date: Mon, 24 Nov 2003 19:44:56 +0100 (CET)
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Hi, I'd like to use b3lyp DFT in g98 with the correlation functional V instead of the functional III.  
What would be the corresponding keyword to use ? Thanks, Francois 


From jkl@ccl.net Mon Nov 24 15:13:31 2003 -0500
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From: Barry Hardy <barry.hardy:at:tiscalinet.ch>
Subject: news from the Cheminformatics Virtual Conference
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**** News from the Cheminformatics Virtual Conference Launch ****
http://conferences.metalayer.net/echeminfo/


Contents
1. eCheminformatics 2003 Conference: sessions now available
2. Winner of Best Poster Award
3. Next events: November 27 and December 8
4. Knowledge Management in Pharma R&D

1. eCheminformatics 2003 Conference: sessions now available

All eCheminformatics 2003 talks from the first week's launch conference are=
=20
now available to conference registrants at=20
http://conferences.metalayer.net/echeminfo/ with audio. You can also still=
=20
post a question or comment and the Speaker will be alerted. Highlights=
 include:

- Karl Harrison, Oxford University, explains how Grid Computing approaches=
=20
have been deployed recently in Smallpox research for the virtual screening=
=20
of 35 million compounds to produce ca. 45 promising lead compounds
- Miklos Vargyas, Chemaxon, presents a compelling talk on his approach to=20
optimized virtual screening which he shows is capable of reducing the size=
=20
of the 'search haystack' by an order of magnitude *** This talk is now=20
available as free access to anyone logged into the site
- Alex Tropsha, University of North Carolina, presents a set of convincing=
=20
guidelines for developing higher quality validated and predictive QSPR=
 models
- Mark Mackey, Cresset BioMolecular Discovery Ltd, presents a promising=20
approach with promising results on using the surface and shape properties=20
of a molecule described as 'field points' which when combined with a=20
similarity metric allows molecules' field properties to be rapidly compared

.........and much more than I have space for here!


2. Winner of Best Poster Award

We received some excellent poster contributions at the launch conference=20
and our speaker panel found it was a close choice. In the end, we decided=20
to have one overall winner and award 'silver medals' to two others:

Voted Best Poster:
2-Pyridineacetamides: a novel class of Tyrosine Kinases Inhibitors
Alessandro Contini, Universita degli Studi di Milano

Silver Posters go to:
MyMol: web-based molecular database
Matteo Floris, University of Padova, and

Virtual synthesis with "smart" reactions
Gyorgy Pirok, Chemaxon

We'd like to thank Bio-Rad for their generous support of Alessandro Contini=
=20
and Matteo Floris through the Young Investigators Program. We have invited=
=20
both of them to present their work to you (see next events below).

All hub members are entitled to submit a poster of their work in the field=
=20
of cheminformatics and we very much hope you will soon take advantage of=20
this opportunity. We see this as an important part of the networking=20
aspects of the hub, as it helps people have a 'starting point' for=20
conversation, which could lead to collaboration, which could lead to....


3. Next events: November 27 and December 8

Thursday, November 27 (11.15 am Eastern Time USA / 4.15 pm GMT UK / 17.15=
 CET)
=B7       2-Pyridineacetamides: a novel class of Tyrosine Kinases=
 Inhibitors,=20
Alessandro Contini, Universita degli Studi di Milano
Monday, December 8 (11.15 am Eastern Time USA / 4.15 pm GMT UK / 17.15 CET)
=B7       MyMol: web-based molecular database, Matteo Floris, University of=
=20
Padova
If you'd like to attend either of these live, via teleconferencing, please=
=20
contact us at least 24 hours beforehand! Otherwise, the recorded talks will=
=20
be available to temporary or full hub members on the hub within a few hours.


4. Knowledge Management in Pharma R&D

On December 1st, Douglas Connect, and Eyeforpharma are also launching a=20
virtual conference and hub for Knowledge Management in Pharma R&D. So if=20
you or colleagues elsewhere in your organisation would like to know more=20
about things like integrating electronic lab notebooks to accelerate=20
discovery, or how enhanced communication applications like blogs and=20
collective intelligence can help you, please go to
http://conferences.metalayer.com/km/

best regards,
Barry Hardy
eCheminformatics Conference Chair
Douglas Connect
www.douglasconnect.com
+41 61 851 0170 (office)







--=====================_50271581==_.ALT
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html>
Jon:&nbsp; I gather tiscalinet.ch is still on your black list there so I
am sending this news to you directly for the ccl list.<br>
If you let me know from which address you are receiving the spam on
tiscalinet.ch, I will at least alert the ISP with a complaint and see if
they can stop it, according to their user policy.<br>
Barry<br>
<br>
<br>
<div align=3D"center">
**** <b>News from the Cheminformatics Virtual Conference Launch=20
****<br>
</b><font color=3D"#0000FF"><u><a=
 href=3D"http://conferences.metalayer.net/echeminfo/"=
 eudora=3D"autourl">http://conferences.metalayer.net/echeminfo/</a><br>
<br>
<br>
</u></font></div>
<b>Contents<br>
<font color=3D"#FF00FF">1. eCheminformatics 2003 Conference: sessions now
available<br>
2. Winner of Best Poster Award<br>
3. Next events: November 27 and December 8<br>
4. Knowledge Management in Pharma R&amp;D<br>
<br>
1. eCheminformatics 2003 Conference: sessions now available<br>
<br>
</b></font>All eCheminformatics 2003 talks from the first week's launch
conference are now available to conference registrants at
<a href=3D"http://conferences.metalayer.net/echeminfo/"=
 eudora=3D"autourl"><font color=3D"#0000FF"><u>http://conferences.metalayer.=
net/echeminfo/</a></u></font>
with audio. You can also still post a question or comment and the Speaker=
 will be alerted. Highlights include:<br>
<br>
- <b>Karl Harrison, Oxford University,</b> explains how Grid Computing=
 approaches have been deployed recently in Smallpox research for the virtual=
 screening of 35 million compounds to produce ca. 45 promising lead=
 compounds<br>
- <b>Miklos Vargyas, Chemaxon,</b> presents a compelling talk on his=
 approach to optimized virtual screening which he shows is capable of=
 reducing the size of the 'search haystack' by an order of magnitude <font=
 color=3D"#008080"><i>*** This talk is now available as free access to=
 anyone logged into the site<br>
</i></font>- <b>Alex Tropsha, University of North Carolina,</b> presents a=
 set of convincing guidelines for developing higher quality validated and=
 predictive QSPR models<br>
- <b>Mark Mackey, Cresset BioMolecular Discovery Ltd,</b> presents a=
 promising approach with promising results on using the surface and shape=
 properties of a molecule described as 'field points' which when combined=
 with a similarity metric allows molecules' field properties to be rapidly=
 compared<br>
<br>
.........and much more than I have space for here!<br>
<br>
<br>
<font color=3D"#FF00FF"><b>2. Winner of Best Poster Award<br>
<br>
</b></font>We received some excellent poster contributions at the launch=
 conference and our speaker panel found it was a close choice. In the end,=
 we decided to have one overall winner and award 'silver medals' to two=
 others:<br>
<br>
Voted Best Poster:<br>
2-Pyridineacetamides: a novel class of Tyrosine Kinases Inhibitors <br>
Alessandro Contini, Universita degli Studi di Milano<br>
<br>
Silver Posters go to:<br>
MyMol: web-based molecular database <br>
Matteo Floris, University of Padova, and <br>
<br>
Virtual synthesis with &quot;smart&quot; reactions <br>
Gyorgy Pirok, Chemaxon<br>
<br>
We'd like to thank Bio-Rad for their generous support of Alessandro Contini=
 and Matteo Floris through the Young Investigators Program. We have invited=
 both of them to present their work to you (see next events below).<br>
<br>
All hub members are entitled to submit a poster of their work in the field=
 of cheminformatics and we very much hope you will soon take advantage of=
 this opportunity. We see this as an important part of the networking=
 aspects of the hub, as it helps people have a 'starting point' for=
 conversation, which could lead to collaboration, which could lead=
 to....<br>
<br>
<br>
<font color=3D"#FF00FF"><b>3. Next events: November 27 and December 8<br>
<br>
</b></font>Thursday, November 27 (11.15 am Eastern Time USA / 4.15 pm GMT UK=
 / 17.15 CET) <br>
<font=
 face=3D"Symbol">=B7<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</x-tab=
></font><b>2-Pyridineacetamides: a novel class of Tyrosine Kinases=
 Inhibitors, Alessandro Contini, Universita degli Studi di Milano</b> <br>
Monday, December 8 (11.15 am Eastern Time USA / 4.15 pm GMT UK / 17.15 CET)=
 <br>
<font=
 face=3D"Symbol">=B7<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</x-tab=
></font><b>MyMol: web-based molecular database, Matteo Floris, University of=
 Padova <br>
</b>If you'd like to attend either of these live, via teleconferencing,=
 please contact us at least 24 hours beforehand! Otherwise, the recorded=
 talks will be available to temporary or full hub members on the hub within=
 a few hours.<br>
<br>
<br>
<font color=3D"#FF00FF">4<b>. Knowledge Management in Pharma R&amp;D<br>
<br>
</b></font>On December 1st, Douglas Connect, and Eyeforpharma are also=
 launching a virtual conference and hub for Knowledge Management in Pharma=
 R&amp;D. So if you or colleagues elsewhere in your organisation would like=
 to know more about things like integrating electronic lab notebooks to=
 accelerate discovery, or how enhanced communication applications like blogs=
 and collective intelligence can help you, please go to<br>
<font color=3D"#0000FF"><u><a href=3D"http://conferences.metalayer.com/km/"=
 eudora=3D"autourl">http://conferences.metalayer.com/km/</a><br>
<br>
</u></font>best regards,<br>
Barry Hardy<br>
eCheminformatics Conference Chair<br>
Douglas Connect<br>
<a href=3D"http://www.douglasconnect.com/"=
 eudora=3D"autourl">www.douglasconnect.com</a><br>
+41 61 851 0170 (office)<br>
<br>
<br>
<br>
<br>
<br>
<br>
</html>

--=====================_50271581==_.ALT--


From chemistry-request@ccl.net Mon Nov 24 18:42:57 2003
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Date: Mon, 24 Nov 2003 15:42:25 -0800 (PST)
From: IEJMD <iejmd-.at.-yahoo.com>
Subject: IECMD 2003 - Program for the first day, November 24, 2003
To: chemistry-.at.-ccl.net
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Internet Electronic Conference of Molecular Design 2003,
IECMD 2003, November 23 - December 6, http://www.biochempress.com

All accepted papers are posted on the Web and can be downloaded
as PDF files from http://www.biochempress.com

All discussions of the IECMD 2003 papers will take place on the Web,
using the Yahoo! group iecmd2003, http://groups.yahoo.com/group/iecmd2003

Please visit the IECMD 2003 discussion site at
http://groups.yahoo.com/group/iecmd2003 to sign-up and
send comments to the group.

IECMD 2003 - Program for the first day, November 24, 2003

1. IECMD 2003, paper 9
A New Generalized Concept of Chemical Reactivity and Selectivity 
Pratim Kumar Chattaraj and Utpal Sarkar

2. IECMD 2003, paper 11
Fluorine-Substituted Phenols as Probes to Study Intermolecular Proton Transfer
Induced by Excess Electron Attachment to Uracil-Phenol Complexes 
Maciej Haranczyk and Maciej Gutowski

3. IECMD 2003, paper 47
Synthesis, crystal structure and feasibility of intramolecular proton transfer
reaction of salicylaldazine 
Md. Mijanuddin, W. S. Sheldrick, H. Mayer-Figge, Mahammad Ali, and Nitin
Chattopadhyay

4. IECMD 2003, paper 18
Computer-Aided Design of Selective COX-2 Inhibitors: Molecular Docking of
Structurally Diverse Cyclooxygenase-2 Inhibitors using FlexX Method 
Asit K. Chakraborti and Ramasamy Thilagavathi

5. IECMD 2003, paper 31
Neural Networks for Secondary Metabolites Prediction in Artemisia Genus
(Asteraceae) 
Tanja Schwabe, Marcelo J. P. Ferreira, Sandra A. V. Alvarenga, and Vicente P.
Emerenciano

6. IECMD 2003, paper 55
Intermolecular Interaction in C60-Based Electron Donor-Acceptor Complexes 
Elena F. Sheka


=====
Dr. Ovidiu Ivanciuc
Sealy Center for Structural Biology
Department of Human Biological Chemistry & Genetics
University of Texas Medical Branch
301 University Boulevard
Galveston, Texas 77555-1157
USA

__________________________________
Do you Yahoo!?
Free Pop-Up Blocker - Get it now
http://companion.yahoo.com/


From chemistry-request@ccl.net Mon Nov 24 15:20:35 2003
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From: <sd233.-at-.georgetown.edu>
To: chemistry.-at-.ccl.net
Message-ID: <f1e88f4cf3.f4cf3f1e88.-at-.georgetown.edu>
Date: Mon, 24 Nov 2003 12:20:03 -0800
X-Mailer: Netscape Webmail
MIME-Version: 1.0
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Subject: Docking program web sites
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Dear CCL-ers:
Where can I find various different docking programs (protein-protein,
protein-ligand, protein-DNA) with their web Links.

Thanks in advance,

Sincerely,
Sivanesan


D.Sivanesan, Ph.D.
Dept. of Oncology,
Lombardi Cancer Center (NCI Comprehensive Cancer Center), 
Georgetown University, DC 20057
Phone: 202-687-6338





From chemistry-request@ccl.net Mon Nov 24 15:13:42 2003
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From: "William Wei" <william.wei.-at-.utoronto.ca>
To: "CCLers" <CHEMISTRY.-at-.ccl.net>
Subject: Gaussian: Error on Z-matrix card number
Date: Mon, 24 Nov 2003 15:15:57 -0500
Message-ID: <MDEIKEJBFAGCDMAAIPIBCEOJCFAA.william.wei.-at-.utoronto.ca>
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Dear CCLers,

If I run relaxed Potential Energy Surface (PES) scan under Gaussian 98, the
Z-Matrix card error always comes to me.
......
 Error on Z-matrix card number   11
 angle Alpha is outside the valid range of 0 to 180.
 Conversion from Z-matrix to cartesian coordinates failed:
......

I explored on this issue. There are two possible situations related to this.
One is the Z-Matrix definition on ring system. The other is the torsional
angle reaching 0 degree. (Please let me know if I am wrong.)

Did anyone meet these problem before? Could you please give me a suggestion?
I will summary the result.

Thank you and have a good day,
William

-------------------------
William Wei
Molecular Design and Information Technology (MDIT) center
Faculty of Pharmacy, University of Toronto
19 Russell Street, Toronto, ON. M5S 2S2
Tel: 1-416-946-8469
Fax: 1-416-978-8511
Email: william.wei.-at-.utoronto.ca
       william.-at-.phm.utoronto.ca




From chemistry-request@ccl.net Mon Nov 24 15:17:39 2003
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From: James Robinson <prsjjr.-at-.bath.ac.uk>
To: "Pandey, Jaya" <JPandey.-at-.chla.usc.edu>
Cc: Chemistry <chemistry.-at-.ccl.net>
Subject: RE: GLP and GMP
Date: Mon, 24 Nov 2003 20:18:16 -0000
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In the UK, there is an excellent book by the MCA (medicines control agency, "the orange guide") and there is apparently a USA equivalent published by the FDA. GMP should be referred to a cGMP, or current good manufacturing practise. GLP and cGMP are careful working practises to track the status of a process and adherence should reflect in a reproducible product quality. A search should produce some good websites on the web. 

As for a certificate, ummm, if memory serves in the UK one can become a Qualified Person, but such people are concerned with following paperwork not neccessarily performing comp chem or modelling. I do hope such regulations never apply to modelling! Imagine that, given a notice by the FDA because your optimisation point only has a gradient of 0.0123 instead of 0.0099, wonder if would ever apply to operating systems too. The mind boggles! 

James



-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request.-at-.ccl.net]On
Behalf Of Pandey, Jaya
Sent: 24 November 2003 17:32
To: 'chemistry.-at-.ccl.net'
Subject: CCL:GLP and GMP


Dear All,

Is anyone aware of some quality courses on-line or regular for GLP and GMP
standards mainly in Los Angeles area. Does one have to get a certificate for
getting entry into Industry?

Please reply,

Thanks,

Jaya



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From chemistry-request@ccl.net Mon Nov 24 18:29:22 2003
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From: "Telkuni" <telkuni[at]venus.dti.ne.jp>
To: <chemistry[at]ccl.net>
Subject: "%mem" trouble of Gaussian
Date: Tue, 25 Nov 2003 08:21:33 +0900
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Hello, CCLers.

I like to ask the effect of "%mem=xxx" on Gaussian98W.

I've met curios phenomenon with G98W_ver.A7. However I modified the 
PC's memory "%mem=128MB" to "%mem=512MB" on same calculation, 
there was very little calc time difference between them(57min and 64 min!)

If anyone met same phenomenon, please let me know. 
All responses, I will appreciate. And I will summarize them.


 Sincerely yours,
----------------------------------------------------
      Telkuni Tsuru     telkuni[at]venus.dti.ne.jp



