Quantum Chemistry and Enzymes

P. Th. van Duijnen*

*Corresponding author for this work

    Research output: Contribution to journalArticleAcademicpeer-review

    3 Citations (Scopus)


    Structured macromolecules such as proteins have intramolecular electric fields of considerable strength. Sources of such fields may be ionizable groups, but also the protein backbone contributes, particularly when α-helices are present. The fields cause shifts in the physico-chemical properties of, e.g., active site residues of enzymes, which may confuse the interpretation of observed properties.

    Since such fields are not open to direct experimental measurement, quantum mechanical calculations may be the only way to investigate these fields and their effects.

    Here, we discuss the results of ab initio molecular orbital calculations describing the effect of static fields on the active sites of subtilisin, papain, and thiol-subtilisin.

    Our conclusion is that quantum chemistry can provide additional and independent evidence about many aspects of molecular catalysis.
    Original languageEnglish
    Pages (from-to)263-273
    Number of pages11
    JournalJournal of Molecular Catalysis
    Issue number2-3
    Publication statusPublished - 1981

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