37th IUPAC Congress-QM/MM Education Course

                         37th IUPAC CONGRESS
 Educational Course:
       Combined Quantum Mechanics-Molecular Mechanics Techniques:
       New Opportunities in Molecular Modelling of Large Chemical Systems.
                        Tuesday, August 17, 1999, 01:30 - 06:00 pm
 Registration details:
 These days QM/MM hybrid methods enjoy high popularity (1) because they combine
 the accuracy of quantum chemical ab initio techniques for a significant part of
 the system with a time-saving molecular mechanics description of the total
 system which may comprise thousands of atoms. The basic methodology is
 described and the pros and cons of different implementations are discussed. The
 term "molecular mechanics" is used in its broadest sense. It includes
 interatomic potential functions which do not have the form of a molecular force
 field, e.g. shell model potentials for solids. Applications range from large
 molecules and molecules in solution over supramolecular structures and
 biochemical problems to surface and material science problems. Computer
 demonstrations and hands-on exercises (13 workstations are available) are an
 important part of the session.
 Molecular modellers/computational chemists from chemical and pharmaceutical
 companies and from academia will be enabled to decide for which of their
 modelling problems they can benefit from the
 use of combined QM/MM techniques and which of the existing QM/MM
 implementations are suitable. They will learn what is needed in terms of force
 field and QM methods to solve a problem successfully and which software is
 available. In the hands-on part they have the opportunity to use our own QMPOT
 code (2).
 (1) W. Thiel, Nachrichten Chem. Techn. Labor. 46, Nr. 2 (1998) 198; Chimia 52
 (1998) 288.
 (2) M. Sierka, J. Sauer, QMPOT. A manual will be available on our webpage from
 March 15, 1999 (www.chemie.hu-berlin.de/ag_sauer.html).
 Marek Sierka
 Mailing   Marek Sierka                  Tel. +(49)30-20192 303
 Address:  Humboldt-Universitaet         FAX  +(49)30-20192 302
           Institut fuer Chemie
           Arbeitsgruppe Quantenchemie
           Sitz: Jaegerstrasse 10/11
           D-10117 Berlin, Germany
 E-mail    mas -x- at -x- qc.ag-berlin.mpg.de