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Modeling enzyme reactivity in organic solvents and water through computer simulations.

Abstract：

:In this article, we review how molecular modeling techniques can be used to shed light on how water and organic solvents influence the reactivity of enzymes. The application of thermodynamics-based models allowed the first qualitative predictions on the selectivity of many reaction types. However, it was with the application of quantum mechanical/molecular mechanical (QM/MM) methods that quantitative models of actual reactivity patterns could be realistically formulated.

journal_name

J Biotechnol

journal_title

Journal of biotechnology

authors

Colombo G,Carrea G

doi

10.1016/s0168-1656(02)00034-2

subject

Has Abstract

pub_date

2002-06-13 00:00:00

pages

23-33

issue

1

eissn

0168-1656

issn

1873-4863

pii

S0168165602000342

journal_volume

96

pub_type

杂志文章,评审

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