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Crystallographic and Modeling Methods in Molecular Design

  • Book
  • © 1990

Overview

Editors:
  1. Charles E. Bugg

    1. Department of Biochemistry, University of Alabama, Birmingham, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Steven E. Ealick

    1. Department of Biochemistry, University of Alabama, Birmingham, USA

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    You can also search for this editor in PubMed   Google Scholar

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Table of contents (17 chapters)

  1. Front Matter

    Pages i-xvii
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  2. Inhibitor Binding to Thymidylate Synthase Is Mediated by Different Structural Determinants than Those That Promote Tight Binding to Dihydrofolate Reductase

    • David A. Matthews, Cheryl A. Janson, Ward W. Smith
    Pages 1-8

  3. Crystallographic and Pharmacological Studies of Antiviral Agents Against Human Rhinovirus

    • Thomas J. Smith, John Badger, Marcia Kremer, Marcos Oliveira, Michael G. Rossmann, Mark A. McKinlay et al.
    Pages 9-28

  4. Structural Studies of Elastase-Inhibitor Complexes with ß-Lactams

    • Manuel A. Navia, Brian M. McKeever, James P. Springer
    Pages 29-42

  5. Design of Purine Nucleoside Phosphorylase Inhibitors Using X-Ray Crystallography

    • Steven E. Ealick, Y. S. Babu, S. V. L. Narayana, William J. Cook, Charles E. Bugg
    Pages 43-55

  6. The Potential Role of Solvation in the Dihydrofolate Reductase Species Selectivity of Trimethoprim

    • Lee F. Kuyper
    Pages 56-79

  7. Crystallographic and Genetic Approaches Toward the Design of Proteins of Enhanced Thermostability

    • J. A. Wozniak, X.-J. Zhang, K. Wilson, L. H. Weaver, D. E. Tronrud, P. E. Pjura et al.
    Pages 80-94

  8. Stability of Folded Conformations by Computer Simulation: Methods and Some Applications

    • Jan Hermans, R.-H. Yun, Amil G. Anderson
    Pages 95-113

  9. The Use of Molecular Dynamics and Free Energy Perturbation Approaches in Simulating the Properties of Macromolecules and Their Binding to Ligands

    • Peter A. Kollman
    Pages 114-122

  10. Molecular Recognition of DNA Minor Groove Binding Drugs

    • Andrew H.-J. Wang, Mai-Kun Teng
    Pages 123-150

  11. Structural and Computational Studies of Anticonvulsants: A Search for Correlation Between Molecular Systematics and Activity

    • Penelope W. Codding, N. E. Duke, L. J. Aha, L. Y. Palmer, D. K. McClurg, M. B. Szkaradzinska
    Pages 151-160

  12. Crystallography and Molecular Mechanics in Designing Drugs with Unknown Receptor Structure

    • David J. Duchamp
    Pages 161-174

  13. Molecular Modeling with Substructure Libraries Derived from Known Protein Structures

    • Barry C. Finzel, S. Kimatian, D. H. Ohlendorf, J. J. Wendoloski, M. Levitt, F. Ray Salemme
    Pages 175-188

  14. O: A Macromolecule Modeling Environment

    • T. Alwyn Jones, Marc Bergdoll, Morten Kjeldgaard
    Pages 189-199

  15. Inhibitor Design from Known Structures

    • Renee L. DesJarlais, Brian Shoichet, George Seibel, Irwin D. Kuntz Jr.
    Pages 200-210

  16. The Cambridge Structural Database in Molecular Modeling: Systematic Conformational Analysis from Crystallographic Data

    • Frank H. Allen, Michael J. Doyle
    Pages 211-228

  17. Preferred Interaction Patterns from Crystallographic Databases

    • R. Scott Rowland, Frank H. Allen, W. Michael Carson, Charles E. Bugg
    Pages 229-253

  18. Aladdin: A Real Tool for Stucture-Based Drug Design

    • Yvonne C. Martin
    Pages 254-263

  19. Back Matter

    Pages 265-269
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Keywords

About this book

This book contains the papers that were presented at the "Crystallo­ graphic and Modeling Methods in Molecular Design Symposium" in Gulf Shores, Alabama, April 30 to May 3, 1989. During the past few years, there has been a burst of activity in this area, especially related to drug design and protein engineering projects. The purpose of the symposium and this book is to provide an up-to­ date review of the most recent experimental and theoretical approaches that are being used for molecular design. The book covers several re­ cent examples of approaches for using crystallography in conjunction with forefront modeling methods for guiding the development of en­ zyme inhibitors and of peptides and proteins with modified biological and physical properties. In addition, this book contains discussions of new approaches for combining crystallographic data and advanced computational techniques for aiding in the design of enzyme inhibitors and other compounds that bind to selected biological targets. This book is therefore of interest not only to molecular biologists and biochem­ ists, but is stimulating reading for anyone involved in structural biol­ ogy, pharmaceutical chemistry, enzymology, protein engineering, and biotechnology. The meeting was the third in a series of symposia initiated and spon­ sored by the Department of Biochemistry, University of Alabama at Birmingham.

Editors and Affiliations

  • Department of Biochemistry, University of Alabama, Birmingham, USA

    Charles E. Bugg, Steven E. Ealick

Bibliographic Information

  • Book Title: Crystallographic and Modeling Methods in Molecular Design

  • Editors: Charles E. Bugg, Steven E. Ealick

  • DOI: https://doi.org/10.1007/978-1-4612-3374-9

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer-Verlag New York, Inc. 1990

  • Softcover ISBN: 978-1-4612-7987-7Published: 08 October 2011

  • eBook ISBN: 978-1-4612-3374-9Published: 11 November 2013

  • Edition Number: 1

  • Number of Pages: XVII, 269

  • Topics: Biochemistry, general, Pharmacy

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