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Lactone Size Dependent Reactivity in Candida Antarctica Lipase B: A Molecular Dynamics and Docking Study
Author(s) -
Veld Martijn A. J.,
Fransson Linda,
Palmans Anja R. A.,
Meijer E. W.,
Hult Karl
Publication year - 2009
Publication title -
chembiochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.05
H-Index - 126
eISSN - 1439-7633
pISSN - 1439-4227
DOI - 10.1002/cbic.200900128
Subject(s) - candida antarctica , reactivity (psychology) , docking (animal) , chemistry , molecular dynamics , lipase , monomer , stereochemistry , lactone , polymerization , computational chemistry , enzyme , organic chemistry , polymer , alternative medicine , nursing , pathology , medicine
Size matters : Lactones have extensively been studied as monomers in enzymatic polymerization reactions. Large lactones showed an unexpectedly high reactivity in these reactions. A combination of docking and molecular dynamics studies have been used to explain this high reactivity in terms of productive binding due to the transoid nature of the ester bond in these substrates.