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A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining GlycosyltransferaseElongated dihydrogen complexes: what remains of the H-H bond?A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxinsQM/MM Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism.Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study.The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2 -Coordinated Azo Derivatives.How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein.A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst.Modulating the photochemistry of bipyridylic compounds by symmetric substitutions.Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.Bipyridyl derivatives as photomemory devices: a comparative electronic-structure study.Mechanism of the hydride transfer between Anabaena Tyr303Ser FNR(rd)/FNR(ox) and NADP+/H. A combined pre-steady-state kinetic/ensemble-averaged transition-state theory with multidimensional tunneling study.A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme.Unveiling how an archetypal fluorescent protein operates: theoretical perspective on the ultrafast excited state dynamics of GFP variant S65T/H148D.Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: an electrochemical and theoretical study.Essential role of glutamate 317 in galactosyl transfer by α3GalT: a computational study.Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.Synthesis and properties of compressed dihydride complexes of iridium: theoretical and spectroscopic investigations.Quantum dynamics study of the excited-state double-proton transfer in 2,2'-bipyridyl-3,3'-diol.Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies.How the substrate D-glutamate drives the catalytic action of Bacillus subtilis glutamate racemase.Formation pathways of DMSO(2) in the addition channel of the OH-initiated DMS oxidation: A theoretical study.Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline.Study of the photochemical properties and conical intersections of [2,2'-bipyridyl]-3-amine-3'-ol.An insight into the regiospecificity of linoleic acid peroxidation catalyzed by mammalian 15-lipoxygenases.Formation pathways of DMSO from DMS-OH in the presence of O(2) and NO(x): A theoretical study.Pressure dependence in the methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: an electronic structure study.Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics.On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic.Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction.Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description.Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study.Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction.Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant.Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase.Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins.Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein.
P50
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P50
description
hulumtues
@sq
researcher
@en
ricercatore
@it
wetenschapper
@nl
հետազոտող
@hy
name
José M Lluch
@ast
José M Lluch
@en
José M Lluch
@es
José M Lluch
@nl
José M Lluch
@sl
type
label
José M Lluch
@ast
José M Lluch
@en
José M Lluch
@es
José M Lluch
@nl
José M Lluch
@sl
prefLabel
José M Lluch
@ast
José M Lluch
@en
José M Lluch
@es
José M Lluch
@nl
José M Lluch
@sl
P214
P950
P1053
K-1916-2014
P106
P1580
P21
P213
0000 0000 6091 6687
P214
P2456
P31
P3829
P496
0000-0002-7536-1869
P734
P735
P7859
viaf-87962389