| 1 |
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase
Ranaghan KE, Morris WG, Masgrau L, Senthilkumar K, Johannissen LO, Scrutton NS, Harvey JN, Manby FR, Mulholland AJ
Journal of Physical Chemistry B, 121(42), 9785, 2017 |
| 2 |
How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach
Soler J, Saura P, Garcia-Lopez D, Masgrau L, Lluch JM, Gonzalez-Lafont A
Journal of Physical Chemistry B, 120(8), 1950, 2016 |
| 3 |
An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases
Suardiaz R, Masgrau L, Lluch JM, Gonzalez-Lafont A
Journal of Physical Chemistry B, 117(14), 3747, 2013 |
| 4 |
Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine alpha 1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases
Gomez H, Lluch JM, Masgrau L
Journal of the American Chemical Society, 135(18), 7053, 2013 |
| 5 |
Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-alpha-1,4-galactosyltransferase C Transfers alpha-Galactose via an Oxocarbenium Ion-like Transition State
Gomez H, Polyak I, Thiel W, Lluch JM, Masgrau L
Journal of the American Chemical Society, 134(10), 4743, 2012 |
| 6 |
Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases
Toledo L, Masgrau L, Marechal JD, Lluch JM, Gonzalez-Lafont A
Journal of Physical Chemistry B, 114(20), 7037, 2010 |
| 7 |
Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: Oxidation of tryptamine by aromatic amine dehydrogenase
Masgrau L, Ranaghan KE, Scrutton NS, Mulholland AJ, Sutcliffe MJ
Journal of Physical Chemistry B, 111(11), 3032, 2007 |
| 8 |
Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants
Masgrau L, Gonzalez-Lafont A, Lluch JM
Journal of Physical Chemistry A, 107(22), 4490, 2003 |
| 9 |
On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions
Masgrau L, Gonzalez-Lafont A, Lluch JM
Chemical Physics Letters, 353(1-2), 154, 2002 |
| 10 |
Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH
Masgrau L, Gonzalez-Lafont A, Lluch JM
Journal of Physical Chemistry A, 106(48), 11760, 2002 |
