Understanding Chemical Reactivity

Computational Approaches to Biochemical Reactivity

Editors: Náray-Szabó, Gábor, Warshel, Arieh (Eds.)

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About this book

A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.

Table of contents (9 chapters)

  • Quantum Mechanical Models for Reactions in Solution

    Tomasi, J. (et al.)

    Pages 1-102

  • Free Energy Perturbation Calculations within Quantum Mechanical Methodologies

    Stanton, Robert V. (et al.)

    Pages 103-123

  • Hybrid Potentials for Molecular Systems in the Condensed Phase

    Field, Martin J.

    Pages 125-151

  • Molecular Mechanics and Dynamics Simulations of Enzymes

    Stote, Roland H. (et al.)

    Pages 153-198

  • Electrostatic Interactions in Proteins

    Sharp, Kim A.

    Pages 199-235

Buy this book

eBook $74.99
price for USA (gross)
  • ISBN 978-0-306-46934-3
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $99.00
price for USA
  • ISBN 978-1-4020-0415-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Computational Approaches to Biochemical Reactivity
Editors
  • Gábor Náray-Szabó
  • Arieh Warshel
Series Title
Understanding Chemical Reactivity
Series Volume
19
Copyright
2002
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media Dordrecht
eBook ISBN
978-0-306-46934-3
DOI
10.1007/0-306-46934-0
Softcover ISBN
978-1-4020-0415-5
Edition Number
1
Number of Pages
X, 381
Number of Illustrations and Tables
7 b/w illustrations
Topics