Keywords: Computational Chemical Glycobiology - enzymatic reactivity - carbohydrate-active enzymes -molecular recognition
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Laura Masgrau received a B.A. degree (1997) and a PhD. (2002) in Chemistry from the Universitat Autònoma de Barcelona. Her thesis, under the supervision of A. Gonzalez-Lafont and J.M. Lluch, focussed on the computational study of atmospheric reactions initiated by the hydroxyl radical. After the thesis, her research moved into the area of enzyme reaction.
She did a 3-years postdoc at the Department of Chemistry and Biochemistry of the University of Leicester, where she worked with M. Sutcliffe, the enzymologist N. Scrutton, the crystallographer D. Leys and in tight collaboration with A. Mulholland from the University of Bristol. Based on a combination of experimental data and QM/MM methods, they investigated the reaction catalysed by two amine dehydrogenases (AADH and MADH). In particular, they studied the rate enhancement of these reactions due to hydrogen tunnelling.
In November 2005 she moved to the Institut Pasteur in Paris as an Intra-European Marie Curie Fellow (2 years). She worked with A. Blondel in the laboratory of M. Nilges at the Department of Structural Biology and Chemistry (Unité de Bioinformatique Structurale). She came back to Catalonia in early 2008 to work at the Institut de Biotecnologia i de Biomedicina (IBB) at the Universitat Autònoma de Barcelona as a Ramon y Cajal researcher, where she continues as a senior researcher (shared with the Department of Chemistry).
Her current research interests are in in the study of enzymes (reactivity, specificity, affinity, structure, engineering, etc.), with the view of possible biomedical and/or biotechnological applications. Her main research line is Computational Chemical Glycobiology, focusing on the study of carbohydrate-active enzymes (mechanism, redesign, inhibition), in particular of those involved in the biosynthesis and biodegradation of glycans. She is also particularly interested on the biological role and possible applications of carbohydrate-receptor interactions.
For a complete list of publications, please visit my ORCID page:
https://orcid.org/0000-0003-4495-508X
Selected publications:
- "1,4-N-Acetylhexosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration", F. Mendoza, H. Gómez, J.M. Lluch, L. Masgrau, ACS Catalysis, 6, 2577-2589 (2016).
- “A Native Ternary Complex Trapped in a crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase”, D. Albesa-Jové, F. Mendoza, A. Rodrigo-Unzueta, F. Gomollon-Bel, J.O. Cifuente, S. Urresti, N. Comino, H. Gómez, J. Romero-Garcia, J.M. Lluch, E. Sancho-Vaello, X. Biarnés, A. Planas, P. Merino, L. Masgrau and M. Guerin, Angew. Chem. Int. Ed., 54, 9898-9902 (2015).
- "The importance of ensemble-averaging in enzyme kinetics", L. Masgrau, D.G. Truhlar, Acc. Chem. Res., 48, 431-438 (2015).
-“Substrate-assisted and nucleophilically assisted catalysis in bovine a1,3-galactosyltransferase. Mechanistic implications for retaining glycosyltransferases”, H. Gómez, J.M. Lluch, L. Masgrau*, J. Am. Chem. Soc., 135, 7053-7063 (2013).
- “Retaining glycosyltransferase mechanism studied by QM/MM methods: LgtC transfers alpha-galactose via an oxocarbenium ion-like transition state”, H. Gómez, J.M. Lluch, L. Masgrau*, J. Am. Chem. Soc., 134, 4743-4752 (2012).
- “Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-lipoxygenases”, L. Toledo, L. Masgrau*, J.-D. Maréchal, J.M. Lluch, À. González-Lafont*, J. Phys. Chem. B., 114, 7037-7046 (2010).
- “Atomic description of an enzyme reaction dominated by proton tunnelling”; L. Masgrau, A. Roujeinikova, L. O. Johannissen, P. Hothi, J. Basran, K. E. Ranaghan, A. J. Mulholland, M. J. Sutcliffe, N. S. Scrutton, D. Leys; Science, 312, 237-241 (2006).
- “Variational transition-state rate constant calculations with multidimensional tunnelling corrections of the reaction of acetone with OH”; L. Masgrau, A. González-Lafont, J.M. Lluch; J. Phys. Chem. A, 106, 11760 (2002).
- Book chapter: “Hydrogen tunnelling in enzyme-catalyzed hydrogen transfer: aspects from flavoprotein catalyzed reactions.”; J. Basran, P. Hothi, L. Masgrau, M.J. Sutcliffe, N.S. Scrutton; in Hydrogen Transfer Reactions, II Biological Aspects, Eds. J. Hynes, J. Klinman, H. Limbach, D. Schowen, Eds.; Wiley_VCH, Weinheim; 2006, ISBN 978-3-527-30777-7
