Molecular modeling and biocatalysis: Explanations, predictions, limitations, and opportunities

Research output: Contribution to journalReview articlepeer-review

96 Scopus citations


Rapid advances in structural biology have revealed the three-dimensional structures of many biocatalysts. Molecular modeling is the tool that links these structures with experimental observations. As a qualitative tool, current modeling methods are extremely useful. They can explain, on a molecular level, unusual features of reactions. They can predict how to increase the selectivity either by substrate modification or by site-directed mutagenesis. Quantitative predictions, for example the degree of enantioselectivity, are still not reliable, however. Modeling is limited also by the availability of three-dimensional structures. Most current modeling involves hydrolases, especially proteases and lipases, but structures for other types of enzymes are starting to appear.

Original languageEnglish (US)
Pages (from-to)81-88
Number of pages8
JournalCurrent Opinion in Chemical Biology
Issue number1
StatePublished - Feb 1 2000
Externally publishedYes


Dive into the research topics of 'Molecular modeling and biocatalysis: Explanations, predictions, limitations, and opportunities'. Together they form a unique fingerprint.

Cite this