Workshop:

Computer-Aided Chemistry for the Experimentalist



Monday, March 1st, 1999

Department of Chemistry, Martin-Luther-King Platz 6, 20146 Hamburg
Room 105 (near the chemistry library)



Registration



Program


9.30   Registration and Coffee
10.00   Introduction and Welcome
10.05 PD Dr. Volkmar Vill
University of Hamburg
Molecular Modelling and Knowledge Systems in Material Research
10.20 Dr. D. Gallagher
Fujitsu Consultant
Property Prediction & QSAR with WinMOPAC
11.05 Dr. J. Stewart
Stewart Computational Chemistry
New Developments and New Applications for MOPAC
11.30 Dr. Jerzy Rudzinski
FQS Poland
New HyperChem Interface to MOPAC
12.25 Dr. D. Gallagher
Fujitsu Consultant
WinMOPAC Demonstration
13.00   Conclusion



Abstract


New tools that enable the chemist to calculate properties of both small and large molecules (e.g. proteins, DNA, crystals, polymers, etc.) in solution on both UNIX and Windows-based personal computers, are becoming available through recent developments in quantum mechanics (QM). The seminar will review a range of chemistry applications that can be addressed by these new tools, including prediction of physical, chemical and biological properties such as UV-visible & IR spectra, reaction pathways, thermodynamics & kinetics, non-linear optics, water solubility, vapor pressure, carcinogenicity, etc. Application of these new tools to Quantitative Structure-Property Relationships (QSPR & QSAR) will also be discussed. Some of the recent QM algorithm developments and breakthroughs will be reviewed by guest speaker, Dr. J. J. P. Stewart (author of MOPAC). Examples of intuitive new graphical interfaces (e.g. WinMOPAC) that make these tools easy to use by experimental chemists, and ideal for education, will also be demonstrated. Some SW on CD will be available free to attendees.



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