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 productive binding due to the transoid nature of the ester bond in these substrates.
Veld
Martijn A J
MA
Laboratory of Macromolecular and Organic Chemistry, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, P. O. Box 513, 5600 MB Eindhoven, The Netherlands.
Fransson
Linda
L
Palmans
Anja R A
AR
Meijer
E W
EW
Hult
Karl
K
D003198:Computer Simulation; D005656:Fungal Proteins; D006860:Hydrogen Bonding; D007700:Kinetics; D007783:Lactones / Q000737:chemistry*; D008049:Lipase / Q000378:metabolism*; D013816:Thermodynamics
D005656:Fungal Proteins; D007783:Lactones; D008049:Lipase; C431349:lipase B, Candida antarctica