Computational Approaches to Biochemical Reactivity

  • Gábor Náray-Szabó
  • Arieh Warshel

Part of the Understanding Chemical Reactivity book series (UCRE, volume 19)

Table of contents

  1. Front Matter
    Pages i-x
  2. J. Tomasi, B. Mennucci, R. Cammi, M. Cossi
    Pages 1-102
  3. Robert V. Stanton, Steven L. Dixon, Kenneth M. Merz Jr.
    Pages 103-123
  4. Roland H. Stote, Annick Dejaegere, Martin Karplus
    Pages 153-198
  5. Kim A. Sharp
    Pages 199-235
  6. G. Náray-Szabó, M. Fuxreiter, A. Warshel
    Pages 237-293
  7. A. Goldblum
    Pages 295-340
  8. Terry P. Lybrand
    Pages 363-374
  9. Back Matter
    Pages 375-380

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.


biology biophysics catalysis enzyme enzymes mechanics protein proteins structural biology

Editors and affiliations

  • Gábor Náray-Szabó
    • 1
  • Arieh Warshel
    • 2
  1. 1.Department of Theoretical ChemistryEötvös Loránd UniversityBudapestHungary
  2. 2.Department of ChemistryUniversity of Southern CaliforniaLos AngelesUSA

Bibliographic information