Enzyme mechanisms

Interplay of theory and experiment

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

An overview is given on experimental and theoretical methods applied to the study of enzyme mechanisms. While experiments provide more or less precise data on realistic systems, the obtained information often overlap and a mixture of observations has to be resolved in order to appropriately understand enzymatic processes at the molecular level. On the other hand, computations to be done on adequate models reflecting all important properties of the system, may not provide results that are accurate enough to be compared with experiments. It is stressed that in a computational study the level of sophistication of the model and the method applied to it should be about the same in order to obtain sound results. A case study, the catalytic mechanism of serine proteases, is discussed in detail calling attention to the problems where the interplay between computations and experimental studies was necessary to understand mechanistic details. It is computational chemistry that lead to the discovery of the crucial role of the protein electrostatic field in the acceleration of the enzyme reaction as well as protonation state of the side chains of the active site. We stress that computational studies are especially important in the right interpretation of experimental observations and should replace speculations based on textbook chemistry. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)157-167
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume500
DOIs
Publication statusPublished - Apr 3 2000

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enzymes
Enzymes
Computational chemistry
computational chemistry
protease
textbooks
Textbooks
Protonation
Serine Proteases
Static Electricity
Information Systems
Catalytic Domain
Experiments
Electric fields
Acoustic waves
chemistry
proteins
Proteins
acoustics
electric fields

Keywords

  • Enzyme mechanism
  • Mechanistic studies
  • Serine proteases

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Enzyme mechanisms : Interplay of theory and experiment. / Náray-Szabó, G.

In: Journal of Molecular Structure: THEOCHEM, Vol. 500, 03.04.2000, p. 157-167.

Research output: Contribution to journalArticle

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