Subject: Fujitsu Computational Chemistry Seminars

From: "Magda Wilczewska" <[email-masked]>
Date: Wed, 5 Sep 2001 18:18:41 +0200

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Fujitsu Computational Chemistry Seminars
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Oct. 8, Manchester, UK
Oct. 9, London, UK
Oct. 15, Erlangen, Germany
Oct. 17, Freiburg, Germany
Oct. 19, Neuchâtel, Switzerland

James J.P. Stewart       |   MOPAC 2002 - A Major Enhancement in
Stewart Computational |   Computational Chemistry Accuracy
Chemistry                     |
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David Gallagher           | Prediction of physical, chemical, and biological
CAChe Group             |   properties with computer aided chemistry
Fujitsu Systems            |
Business of America     |

Details are provided below
Attendance is free. To reserve your place and the seminar handouts, please
register by sending: your name and contact data by October 1st, 2001.

Seminar abstracts:
1) "A Major Enhancement in Computational Chemistry Accuracy"
by Dr. James J.P. Stewart - author of MOPAC
Fujitsu Consultant
Stewart Computational Chemistry

PM5, a new semiempirical method in MOPAC 2002, has recently
been developed with major accuracy improvements over the traditional
AM1 and PM3 hamiltonians. The average accuracy for Heats of
Formation over all parameterized elements for the new PM5 method
is improved by approximately a factor of four, compared to
the current AM1 and PM3 parameterizations.
In addition, PM5 now includes parameters for all main group elements,
adding the biologically important metals such as potassium, calcium,
sodium and magnesium, etc. Many of the main group elements
have never been available at the semiempirical level until now.
PM5 is the first new MOPAC method in over 15 years.
The improvement in accuracy has been achieved by a complete
reparametrization, along with enhancements to the algorithms.

MOPAC 2002 is currently the only commercially supported code
capable of optimizations on molecules and ensembles of up to 20,000
on a desktop PC. This giant molecule capability opens up whole new
areas of chemistry and biochemistry for study, such as protein-ligand
interactions, polymer, and materials chemistry.
The author will discuss these recent developments and other
improvements to MOPAC along with examples of their application
to solving chemistry problems.

2) "Prediction of physical, chemical, and biological properties with
computer aided chemistry"
by David Gallagher
Vice President, CAChe Group
Fujitsu Systems Business of America

The prediction of biological, chemical and physical properties such as
reaction rates, UV-Visible & IR spectra, water solubility, vapour pressure,

polymer properties, carcinogenicity, environmental fate, etc., etc. will be
illustrated with CAChe, an easy-to-use computer aided chemistry package for
the experimental chemist that runs on a desktop PC. Prediction of reaction
pathways, thermodynamics and kinetics will also be discussed as well as
application to quantitative structure-property relationships (QSPR & QSAR).
Chemists use CAChe to improve their success rate in the laboratory and speed
up research by pre-screening candidates and testing their ideas, before
investing valuable laboratory time. This presentation reviews the expanding
scope of computer aided chemistry. New 4x accuracy MOPAC method will
be reviewed.

schedule:
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October 8, 2001 (Monday)

Local host: Dr Neil A. Burton
Time: 14:30 (2:30 pm)

Address:
    University of Manchester
    Department of Chemistry
    M13 9PL, Manchester, UK
    Lecture theatre G54
    www.ch.man.ac.uk
Phone: +44 (0) 161 275 4686
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October 9, 2001 (Tuesday)

Time: 10:00 am

Address:
    Crowne Plaza Hotel
    London-Heathrow
    Stockley Road
    West Drayton
    Middlesex UB7 9NA, UK
    Westwood Meeting Room
    www.london-heathrow.crowneplaza.com
Phone: +44 (0) 1895 445555
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October 15, 2001 (Monday)

Local host: Prof. Tim Clark
Time: 14:00 (2:00pm)

Address:
    Universitaet Erlangen-Nuernberg
    Computer-Chemie-Centrum
    Naegelsbachstrasse 25
    D-91054 Erlangen, Germany
    Multimedia Seminar Room
    www.uni-erlangen.de
Phone: +49 (0) 9131-8526582
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October 17, 2001 (Wednesday)

Local hosts: Dr. E. Rudnyi and Dr. A. Greiner
Time: 14:00 (2:00pm)

Address:
    University of Freiburg
    Institute for Microsystem Technology
    Georges-Köhler Allee 103
    79110 Freiburg, Germany
    rooms 02-016 and 02-018 in the building 101
    www.imtek.de
Phone: +49 (0) 761 203 7410
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October 19, 2001 (Friday)

Local host: Prof. Reinhard Neier
Time: 9:30 am

Address:
    University of Neuchâtel
    Institut de Chimie
    Ave. Bellevaux 51
    CH-2000 Neuchâtel, Switzerland
    Petit Auditoire
    www.unine.ch
Phone: +41 (0) 32 718 24 28
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For details and registration please contact Ms. Magda Wilczewska
at [email-masked] or call: + 48 (0) 12 429 43 45.

Note:
Attendance is free. To reserve your place and the seminar handouts, please
register by sending: your name and contact data by October 1st, 2001.

Best regards,
Magdalena Wilczewska

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Magdalena Wilczewska
FQS Poland Sp. z o.o. a Fujitsu company
Palac Pugetow; ul. Starowislna 13-15
31-038 Krakow, Poland

Tel.: (+48 12) 429 43 45
Fax. (+48 12) 429 61 24
e-mail: [email-masked]
           [email-masked]
URL.   http://www.fqspl.com.pl
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