The Application of Charge Density Research to Chemistry and Drug Design

Lectures.- General Considerations on Methods for Studying Molecular Structures and Electron Density Distributions.- The Past and Future of Experimental Charge Density Analysis.- Determination of Atomic and Structural Properties from Experimental Charge Distributions.- Electrostatic Properties of Molecules from Diffraction Data.- X-ray Diffraction and Charge Distribution. Application to the Electron Density Distribution in the Hydrogen Bond.- Electron Density Models: Description and Comparison.- Experimental Requirements for Charge Density Analysis.- Necessity and Pitfalls of Low-Temperature Measurements.- The Use of Synchrotron Radiation and Its Promise in Charge Density Research.- The Use of Neutron Diffraction in Charge Density Analysis.- Structural Chemistry and Drug Design.- Correlation of Crystal Data and Charge Density with the Reactivity and Activity of Molecules: Towards a Description of Elementary Steps in Enzyme Reactions.- Charge Density Studies of Drug Molecules.- Posters.- Charge Density Distribution of Dimethyl-1,3-amino-4-uracil.- Structure and Electron Density of Trans-dichloro-bis(creatinine)platinum(II) Dihydrate.- A Low-Temperature (23 K) Study of L-Alanine: Topological Properties of Experimental and Theoretical Charge Distributions.- Electrostatic Properties and Topological Analysis of the Charge Density of Syn-1,6:8,13-biscarbonyl[14]annulene Derived from X-ray Diffraction Data at 16 K.- Electron Density Analysis of the Antimicrobial Drug and Radiosensitizer Dimetridazole at 105 K.- The Influence of Packing at a Molecular Level: Conformation, Geometry, Spectroscopy (IR, Raman).- The Experimental Electron Density Distribution of a C—H?Co Bridged Complex.- Transferable Atom Equivalents. Molecular Electrostatic Potentials from the ElectricMultipoles of PROAIMS Atomic Basins.- An Ab Initio Study of Clavulanic Acid and the Relation to Its Chemical Reactivity.- UHF Calculations of the g Tensor in Metal-Carbonyles Radicals.- Magnetostriction in NiF2: Combined ?-Ray and Neutron Diffraction.- The Conformation of Some Neuromuscular Blocking Agents.- A Structural Comparison of Potential HIV Inhibitors: 2?,3?-Didesoxinucleosides and 2?,3?-Didesoxicarbonucleosides.- Experimental Observation of Intermolecular ?-Electron Interactions in Photoreactive Crystals.- The Metal-Nitroxyl Interaction in MNO Metallacycles (M = Cu, Pd): An Ab Initio SCF/CI Study.- First-Principles Theoretical Methods for the Calculation of Electronic Charge Densities and Electrostatic Potentials.- Comparison of Precise Electronic Charge Densities and Electrostatic Potentials Obtained from Different Ab Initio Approaches.- Theoretical and Experimental Study of Dimerization of Substituted Phenylacetylenes.- Electron Deformation Density of Metal Carbyne Complexes.- The Potential Function in Short O— H???O Bonds. Experimental Evidence and Ab Initio Modelling.- The Effect of Conformational Changes on the Polarizability of PNA.- Charge Density in Adeninium Hydrochloride Hemihydrate and 1H+-Adeniniumtrichlorozinc(II): The Effects of Metal Binding to a Nucleobase.- Participants.