Molecular Modelling, Quantum Chemistry

Proposed for Oral Contributions

1. Molecular Dynamics in Crystallography
   P. Gros

2. Steroid Receptor Binding: A Comparison of An Empirical Model and the Observed Structure
   W.L. Duax, J.F. Griffin

3. Structural and Conformational Studies on Taxoid Antitumor Drugs
   M. Milanesio, P. Ugliengo, D. Viterbo, G. Appendino

4. H-Bonding in DNA Base Pairs
   P. Hobza

5. Minimization of Cohesion Energy for Partially Covalent Crystals Using Semiempiric Interaction Potentials
   V.S. Urusov

Posters

1. Predicting Polymorphic Crystal Structures
   O. König, M.C. Wahle, G.E. Engel, F.J.J. Leusen

2. Adaptation of the PIMM Force Field for the Purpose of Crystal Structure Prediction
   T. Goerdten, H.J. Lindner

3. A Theoretical Prediction of Molecular and Crystal Structures
   L.G. Kreidik, G.P. Shpenkov

4. Combined Use of Computational Chemistry and Neutron Scattering: Structure, Rotational Tunnelling and Molecular Vibration
   M.R. Johnson, G.J. Kearley

5. New Crystal Structures of 2D and 3D Polymerized C60 Fullerites
   L.A. Chernozatonskii, E.G. Gal'pern, I.V. Stankevich, Ya.K. Shimkus

6. A Modelling System of Molecular and Crystal Structure used on Microcomputer
   M.T. Zhang, W.Y. Duan, W.D. Zhang, Y.D. Xiao, S.F. Lin

7. Computer Modelling the Structure of the Disorder Manganese Dioxide
   L. Aleshina, V. Pekin

8. Flexible Molecule RMC Modelling Applied to Ice IH
   M.N. Beverley

9. The Biologically Active Conformation of Imidazolinone Amino Acids at Glycine Receptor
   J. Karola-Wojciechowska, K. Kiec-Kononowicz

10. Structure of neutral six-coordinated organic derivatives of Sb(V).
    G.K. Fukin, L.N. Zakharov, G.A. Domrachev

11. On the conformation of two 1,4-diaryl-2,3-dinitro-1,3-butadienes
    C. Dell'Erba, A. Mugnoli, M. Novi, G. Petrillo, C. Tavani

12. Factors affecting conformations of (R,R)-tartaric acid amides
    M. Hoffmann, U. Rychlewska, J. Rychlewski

13. Interaction of DNA base pairs with divalent metal cations.
    J. Sponer, J.V. Burda, P. Hobza

14. Experimental and Ab initio study of the compression mechanism of tetramethylammonium sodalite
    C. Griewatsch, W. Depmeier, B. Winkler

15. Structure of 5-R-3-Acetylimino-3-H-[1,2]-Dithiole-4-Carbonitrile and Their 3-Thioacetylimino Analogues
    J. Marek, M. Cajan, R. Cmelik, P. Pazdera

16. Estimation of the energies of intermolecular interactions X...Y (BEDT-TTF, TMTSF;Y=C60, C70)in the new molecular complexes of fullerenes.
    S.V. Konovalikhin, L.O. Atovmyan