The Application of Charge Density Research to Chemistry and Drug DesignG.A. Jeffrey, J.F. Piniella In the past twenty years, the X-ray crystallography of organic molecules has expanded rapidly in two opposite directions. One is towards larger and larger biological macromolecules and the other is towards the fine details of the electronic structure of small molecules. Both advances required the development of more sophisticated methodologies. Both were made possible by the rapid development of computer technology. X-ray diffraction equipment has responded to these demands, in the one case by the ability to measure quickly many thousands of diffraction spectra, in the other by providing instruments capable of very high precision. Molecules interact through their electrostatic potentials and therefore their experimental and theoretical measurement and calculation is an essential component to understanding the electronic structure of chemical and biochemical reactions. In this ASI, we have brought together experts and their students from both the experimental and theoretical sides of this field, in order that they better understand the philosophy and complexity of these two complementary approaches. George A. Jeffrey Department of Crystallography University of Pittsburgh Pittsburgh, Pennsylvania 15260 USA vii CONTENTS LECTURES General Considerations on Methods for Studying Molecular Structures and Electron Density Distributions .. |
Contents
General Considerations on Methods for Studying Molecular Structures | 1 |
The Past and Future of Experimental Charge Density Analysis | 7 |
Determination of Atomic and Structural Properties from Experimental | 23 |
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The Application of Charge Density Research to Chemistry and Drug Design G. A. Jeffrey,J. F. Piniella No preview available - 2014 |
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ab initio acid Acta Cryst agonists analysis angle axis basis set BDZs beam binding bond critical point bond paths Bragg calculated carbon carbyne charge density charge distribution Chem chemical bonding Chemistry compounds computational Contours Coppens Crystallography curvature data set deformation density density maps density studies determined diffraction data diffractometer dipole effect electron density electron density distribution electron distribution electronic charge electrostatic potential energy enzyme experimental form factor functions GABA geometry gradient gsf model gsf's H-bond Hartree-Fock hydrogen bond imidazole initio intensity interaction interatomic surface inverse agonists kcal mol-1 Laplacian lattice ligands measurements methods multipole negative neutron diffraction nitrogen nuclear nuclei observed obtained orbital oxalic acid oxygen parameters peak Phys plane plot polarization positive propellane properties radial reaction receptor refinement reflections region ring scan scattering shown in Fig spherical structure factors symmetry temperature theoretical thermal urea valence values vector X-ray diffraction