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The Application of Charge Density Research to Chemistry and Drug Design

  • Book
  • © 1991

Overview

Editors:
  1. George A. Jeffrey

    1. Department of Crystallography, University of Pittsburgh, Pittsburgh, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Juan F. Piniella

    1. Departament de Cristallografia, Universitat Autonoma de Barcelona, Bellaterra, Spain

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

Part of the book series: NATO Science Series B: (NSSB, volume 250)

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Table of contents (35 chapters)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Lectures

    1. General Considerations on Methods for Studying Molecular Structures and Electron Density Distributions

      • M. Nardelli
      Pages 1-5

    2. The Past and Future of Experimental Charge Density Analysis

      • Philip Coppens, Dirk Feil
      Pages 7-22

    3. Determination of Atomic and Structural Properties from Experimental Charge Distributions

      • Richard F. W. Rader, Keith E. Laidig
      Pages 23-62

    4. Electrostatic Properties of Molecules from Diffraction Data

      • Robert F. Stewart
      Pages 63-101

    5. X-Ray Diffraction and Charge Distribution: Application to the electron density distribution in the Hydrogen Bond

      • Dirk Feil
      Pages 103-119

    6. Electron Density Models : Description and Comparison

      • Claude Lecomte
      Pages 121-153

    7. Experimental Requirements for Charge Density Analysis

      • Robert H. Blessing, Claude Lecomte
      Pages 155-185

    8. Necessity and Pitfalls of Low-Temperature Measurements

      • Finn Krebs Larsen
      Pages 187-208

    9. The Use of Synchrotron Radiation and its Promise in Charge Density Research

      • Philip Coppens
      Pages 209-224

    10. The Use of Neutron Diffraction in Charge Density Analysis

      • Hartmut Fuess
      Pages 225-240

    11. Structural Chemistry and Drug Design

      • Gastone Gilli, Pier Andrea Borea
      Pages 241-286

    12. Correlation of Crystal Data and Charge Density with the Reactivity and Activity of Molecules: Towards a Description of Elementary Steps in Enzyme Reactions

      • Gerhard Klebe
      Pages 287-318

    13. Charge Density Studies of Drug Molecules

      • Edwin D. Stevens, Cheryl L. Klein
      Pages 319-336

  3. Posters

    1. Charge Density Distribution of Dimethyl-1,3-Amino-4-Uracil

      • F. Baert, A. Guelzim, V. Warin
      Pages 337-337

    2. Structure and Electron Density of Trans-Dichloro-Bis(Creatinine) Platinum(II) Di-Hydrate

      • Ana Matos Beja, J. A. Carvalho Paixão, J. Martin Gil, M. Aragon Salgado
      Pages 338-338

    3. A Low-Temperature (23 K) Study of L-alanine: Topological Properties of Experimental and Theoretical Charge Distributions

      • R. Bianchi, R. Destro, C. Gatti, F. Merati
      Pages 339-339

    4. 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

      • R. Bianchi, R. Destro, F. Merati
      Pages 340-340

    5. Electron Density Analysis of the Antimicrobial Drug and Radiosensitizer Dimetridazole at 105 K

      • Hendrik L. De Bondt, N. M. Blaton, O. M. Peeters, C. J. De Ranter, I. Kjøller Larsen
      Pages 341-349

    6. The Influence of Packing at a Molecular Level: Conformation, Geometry, Spectroscopy (Ir, Raman)

      • Ben Bracke, B. van Dijk, C. Van Alsenoy, A. T. H. Lenstra
      Pages 351-351
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Keywords

About this book

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 ..

Editors and Affiliations

  • Department of Crystallography, University of Pittsburgh, Pittsburgh, USA

    George A. Jeffrey

  • Departament de Cristallografia, Universitat Autonoma de Barcelona, Bellaterra, Spain

    Juan F. Piniella

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