Subject: Darmstadt98

From: [email-masked] (Jens Sadowski)
Date: Thu, 23 Apr 1998 07:55:47 +0200

The 12th. Molecular Modelling Workshop at Darmstadt will take
place on May 19.-20. at the University of Darmstadt. The final
program and all abstracts are now available on the net:

   http://www.pc.chemie.tu-darmstadt.de/mmws

See below for the list of speakers.

Thanks,

Jens Sadowski

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May 19, 1998
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8.00-9.00    registration

9.00-9.10    opening

9.10-9.30    M. Stahl (Hoffmann-La Roche)
             Filter Functions for Protein-Ligand Docking
9.30-9.50    M. Rarey (GMD St. Augustin)
             The particle concept: Considering water molecules in
             protein-ligand docking
9.50-10.10   T. Fox (Boehringer Ingelheim)
             Structure Based Computer Screening of Compound Databases

10.10-10.40  break

10.40-11.00  A. Bergner (MPI Martinsried)
             Crystal structure of human beta-tryptase: A attractive target
             for drug design and modeling studies
11.00-11.20  P. van Hooft (Uni Duesseldorf)
             Development of a 3D Model of E. coli PBP3
11.20-11.40  P. Monecke (Uni Halle)
             Molecular Modelling Studies on Candida Rugosa Lipase
11.40-12.00  S. Luedemann (EMBL Heidelberg)
             Substrate access to Cytochrome P450cam investigated by
             by molecular dynamics simulations

12.00-13.30  lunch

13.30-13.50  B. Beck (Uni Erlangen)
             Quantum QSAR: A Proof of Concept for Databases
13.50-14.10  A. Klinsky (Uni Wien)
             Ab initio molecular electrostatic potential grid maps for
             quantitative similarity calculations of organic compounds
14.10-14.30  A. Parusel (Uni Wien)
             Light Driven Molecular Machines: A Semiempirical Analysis of a
             Novel Flavin-Porphyrin Dyad
14.30-14.50  L. Hilfert (Uni Potsdam)
             GIAO-calculations of chemical shifts in heteroaromatic substituted
             quinoxalines - a comparison of theory and experiment
14.50-15.10  N. Jaeger (Uni Potsdam)
             Description of molecular structure and bonding conditions of oxo-
             rhenium-(V)-chelates with diacidic tridentate ligands by molecular
             mechanics and quantum chemical calculations

15.10-16.40  posters, hard- and software presentation

16.40-17.00  M. Krug (Merck)
             Application of Genetic Algorithms for Compound Selection:
             Library Design and Series
17.00-17.20  H.-J. Boehm (Hoffmann-La Roche)
             Combinatorial Docking and Combinatorial Chemistry:
             De Novo Design of Potent Non-Peptide Thrombin Inhibitors
17.20-17.40  C. Lemmen (GMD St. Augustin)
             FlexS : A Method for Fast Flexible Ligand Superposition
17.40-18.00  O. Kraemer (Uni Marburg)
             Field-Based Pharmacophores

18.00-19.00  MGMS/German speaking section: annual meeting,
             posters, hard- and software presentation

19.00        buffet

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May 20, 1998
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9.00-9.20    K.-J. Schleifer (Uni Duesseldorf)
             Binding Site Models of the Resting and the Activated/Inactivated
             State of Voltage-Gated Calcium Channels Elucidated by a 3D-QSAR
             Study of 1,4-Dihydropyridines
9.20-9.40    M. Schaefer (Uni Strasbourg)
             Solution conformation of structured peptides: Molecular dynamics
             simulations with an implicit solvent potential
9.40-10.00   J. Schlitter (Uni Bochum)
             Simulation of Protein Unfolding: The ApoMb pH4 Molten Globule
10.00-10.20  J. Junker (Uni Frankfurt)
             Systematic investigation of the ensemble method applied to
             conformational heterogenity of organic compounds

10.20-10.50  break

10.50-11.10  A. Goeller (Uni Jena)
             Oxidation of an alkane by Cytochrome P450 - SAM1 semiempirical
             calculations
11.10-11.30  H. Mauser (Uni Erlangen)
             Endohedral and Exohedral Chemistry of C60
11.30-11.50  D. Bougeard (Uni Lille)
             Potentials for spectroscopic studies in materials modelling
11.50-12.10  E. Gemmel (Uni Frankfurt)
             Parametrization of Force Fields with Evolutionary Strategic Algorithms

12.10-13.20  lunch

13.20-13.40  P. Krueger (TH Aachen)
             Simulations as tool to explore 'undiscovered' parts of the
             conformational space
13.40-14.00  N. Oezguen (TH Aachen)
             Investigation of the Segmental Mobility for Bisphenol-A-Polycarbonate
             and Bisphenol-Z-Polycarbonate from MD-Simulations at Various
             Temperatures
14.00-14.20  G. Boks (Uni Utrecht)
             Structure and Conformational Behaviour of Peptoid Peptidomimetics
14.20-14.40  H. Scheib (Uni Stuttgart)
             A simple solution to a complex problem: the stereoselectivity of
             Mucorales lipases toward triradylglycerols
14.40-15.00  B. Fodi (MPI Mainz)
             Simulated Phase Behaviour of Model Surfactant Solutions

15.00        final discussion

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| Dr. Jens Sadowski                                                     |
| Molecular Modelling, ZHF/G - A 30  Phone: +49 (0)621-6049338          |
| BASF AG                            Fax:   +49 (0)621-6020440          |
| D-67056 Ludwigshafen, Germany      Email: [email-masked] |
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