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Organic & Biomolecular Chemistry|June 16, 2021
The inverting mechanism of the metal ion-independent LanGT2: the first step to understand the glycosylation of natural product antibiotic precursors through QM/MM simulationsFernanda Mendoza, Gonzalo A Jaña
Journal of Chemical Information and Modeling|December 5, 2019
Unveiling the Dynamical and Structural Features That Determine the Orientation of the Acceptor Substrate in the Landomycin Glycosyltransferase LanGT2 and Its Variant with C-Glycosylation ActivityFernanda Mendoza, Gonzalo A Jaña
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 12, 2013
On the regio- and stereospecificity of arachidonic acid peroxidation catalyzed by mammalian 15-lypoxygenases: a combined molecular dynamics and QM/MM studyReynier Suardíaz, Laura Masgrau, José M Lluch, et al.
Journal of Computer-Aided Molecular Design|August 24, 2011
Substrate binding to mammalian 15-lipoxygenaseLea Toledo, Laura Masgrau, José M Lluch, et al.
Frontiers in Chemistry|April 27, 2019
Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by <i>Thermus thermophilus</i> β-Glycosidase. A Combined MD and QM/MM StudySonia Romero-Téllez, José M Lluch, Àngels González-Lafont, et al.
Journal of the American Chemical Society|February 23, 2012
Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition stateHansel Gómez, Iakov Polyak, Walter Thiel, et al.
Archives of Biochemistry and Biophysics|July 6, 2004
Hydrogen tunneling in quinoproteinsLaura Masgrau, Jaswir Basran, Parvinder Hothi, et al.
The Journal of Physical Chemistry. B|May 1, 2010
Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenasesLea Toledo, Laura Masgrau, Jean-Didier Maréchal, et al.
Physical Chemistry Chemical Physics : PCCP|June 8, 2021
Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reactionSonia Romero-Téllez, Alejandro Cruz, Laura Masgrau, et al.
Physical Chemistry Chemical Physics : PCCP|August 5, 2016
Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenationPatricia Saura, Jean-Didier Maréchal, Laura Masgrau, et al.
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