Lactone Size Dependent Reactivity in Candida Antarctica Lipase B: A Molecular Dynamics and Docking Study

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 product...

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Bibliographic Details
Published in:	Chembiochem : a European journal of chemical biology Vol. 10; no. 8; pp. 1330 - 1334
Main Authors:	Veld, Martijn A.J, Fransson, Linda, Palmans, Anja R.A, Meijer, E.W, Hult, Karl
Format:	Journal Article
Language:	English
Published:	Weinheim Wiley-VCH Verlag 25-05-2009 WILEY‐VCH Verlag
Subjects:	automated docking Candida antarctica catalysis Computer Simulation conformations docking enantioselectivity enzymatic-reactions esters Fungal Proteins Hydrogen Bonding hydrolases Kinetics lactones Lactones - chemistry Lipase - metabolism molecular dynamics polyesters polymerization ring-opening ring-opening polymerization state Thermodynamics
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Summary:	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.
Bibliography:	http://dx.doi.org/10.1002/cbic.200900128 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1439-4227 1439-7633 1439-7633
DOI:	10.1002/cbic.200900128