Laura Masgrau : rechercher sur Z-Library

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1

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling

Masgrau, Laura, Gonz�lez-Lafont, �ngels, Lluch, Jos� M.

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 204 KB

english, 1999

2

Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase

Kara E. Ranaghan , Laura Masgrau, Nigel S. Scrutton, Michael J. Sutcliffe, Adrian J. Mulholland

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 675 KB

english, 2007

3

Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH → CH3S + H2O as an example

Laura Masgrau, Àngels González–Lafont, José M. Lluch

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 97 KB

english, 2003

4

On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions

Laura Masgrau, Àngels González-Lafont, José M Lluch

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 241 KB

english, 2002

5

Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?

Igor Ivanov, Weifeng Shang, Lea Toledo, Laura Masgrau, Dmitri I. Svergun, Sabine Stehling, Hansel Gómez, Almerinda Di Venere, Giampiero Mei, José M. Lluch, Ewa Skrzypczak-Jankun, Àngels González-Lafon

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2012

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2012

6

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4−n + OH→P (n=0, 4) reactions

Laura Masgrau, Àngels González-Lafont, José M. Lluch

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2002

Langue:

english

Fichier:

PDF, 85 KB

english, 2002

7

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4−n+ OH-> P (n=0, 4) reactions

Laura Masgrau, Àngels González-Lafont, José M. Lluch

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2002

Fichier:

PDF, 71 KB

2002

8

The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling

Laura Masgrau, Àngels González-Lafont, José M. Lluch

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2003

Langue:

english

Fichier:

PDF, 267 KB

english, 2003

9

Substrate binding to mammalian 15-lipoxygenase

Lea Toledo, Laura Masgrau, José M. Lluch, Àngels González-Lafont

Journal:

Journal of Computer-Aided Molecular Design

Année:

2011

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2011

10

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics

Manuel Montenegro, Laura Masgrau, Àngels González-Lafont, José M. Lluch, Mireia Garcia-Viloca

Journal:

Biophysical Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 2.52 MB

english, 2012

11

Essential role of glutamate 317 in galactosyl transfer by α3GalT: a computational study

Hansel Gómez, José M. Lluch, Laura Masgrau

Journal:

Carbohydrate Research

Année:

2012

Langue:

english

Fichier:

PDF, 449 KB

english, 2012

12

Hydrogen tunneling in quinoproteins

Laura Masgrau, Jaswir Basran, Parvinder Hothi, Michael J. Sutcliffe, Nigel S. Scrutton

Journal:

Archives of Biochemistry and Biophysics

Année:

2004

Langue:

english

Fichier:

PDF, 248 KB

english, 2004

13

Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State

Gómez, Hansel, Polyak, Iakov, Thiel, Walter, Lluch, José M., Masgrau, Laura

Journal:

Journal of the American Chemical Society

Année:

2012

Langue:

english

Fichier:

PDF, 2.88 MB

english, 2012

14

Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine α1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases

Gómez, Hansel, Lluch, José M., Masgrau, Laura

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 4.85 MB

english, 2013

15

Role of Arg403 for thermostability and catalytic activity of rabbit 12/15-lipoxygenase

Di Venere, Almerinda, Horn, Thomas, Stehling, Sabine, Mei, Giampiero, Masgrau, Laura, González-Lafont, Àngels, Kühn, Hartmut, Ivanov, Igor

Journal:

Biochimica et Biophysica Acta (BBA) - Molecular and Cell Biology of Lipids

Année:

2013

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2013

16

Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases

Toledo, Lea, Masgrau, Laura, Maréchal, Jean-Didier, Lluch, José M., González-Lafont, Àngels

Journal:

Journal of Physical Chemistry B

Année:

2010

Langue:

english

Fichier:

PDF, 2.94 MB

english, 2010

17

Variational Transition-State Theory Rate Constant Calculations of the OH + CH 3 SH Reaction and Several Isotopic Variants

Masgrau, Laura, González-Lafont, Àngels, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 107 KB

english, 2003

18

Mechanism of the Gas-Phase HO + H 2 O → H 2 O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation

Masgrau, Laura, González-Lafont, Angels, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 126 KB

english, 1999

19

On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study

Suardíaz, Reynier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 2.60 MB

english, 2013

20

An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases

Suardíaz, Reynier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 449 KB

english, 2013

21

Tunneling and Classical Paths for Proton Transfer in an Enzyme Reaction Dominated by Tunneling: Oxidation of Tryptamine by Aromatic Amine Dehydrogenase

Masgrau, Laura, Ranaghan, Kara E., Scrutton, Nigel S., Mulholland, Adrian J., Sutcliffe, Michael J.

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 576 KB

english, 2007

22

A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2

Gómez, Hansel, Rojas, Raúl, Patel, Divya, Tabak, Lawrence A., Lluch, José M., Masgrau, Laura

Journal:

Organic & Biomolecular Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2014

23

Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH

Masgrau, Laura, González-Lafont, Àngels, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 127 KB

english, 2002

24

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation

Saura, Patricia, Suardíaz, Reynier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2014

25

Theoretical Study of the Free Energy Surface and Kinetics of the Hepatitis C Virus NS3/NS4A Serine Protease Reaction with the NS5A/5B Substrate. Does the Generally Accepted Tetrahedral Intermediate Really Exist?

Martı́nez-González, José Ángel, González, Miguel, Masgrau, Laura, Martı́nez, Rodrigo

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 3.04 MB

english, 2015

26

The reactions CH[sub n]D[sub 4−n]+OH→P and CH[sub 4]+OD→CH[sub 3]+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II

Masgrau, Laura, González-Lafont, Àngels, Lluch, José M.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 358 KB

english, 2001

27

The Importance of Ensemble Averaging in Enzyme Kinetics

Masgrau, Laura, Truhlar, Donald G.

Journal:

Accounts of Chemical Research

Année:

2015

Langue:

english

Fichier:

PDF, 400 KB

english, 2015

28

The reactions CH[sub n]D[sub 4−n]+OH→P and CH[sub 4]+OD→CH[sub 3]+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.

Masgrau, Laura, González-Lafont, Àngels, Lluch, José M.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 444 KB

english, 2001

29

Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study

Suardíaz, Reynier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 877 KB

english, 2014

30

New Insights into the Reductive Half-reaction Mechanism of Aromatic Amine Dehydrogenase Revealed by Reaction with Carbinolamine Substrates

Roujeinikova, Anna, Hothi, Parvinder, Masgrau, Laura, Sutcliffe, Michael J., Scrutton, Nigel S., Leys, David

Journal:

Journal of Biological Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2007

31

Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study

Suardíaz, Reynier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 613 KB

english, 2014

32

How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach

Soler, Jordi, Saura, Patricia, García-López, Diego, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 7.81 MB

english, 2015

33

Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

Suardíaz, Reynier, Jambrina, Pablo G., Masgrau, Laura, González-Lafont, Àngels, Rosta, Edina, Lluch, José M.

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 1.60 MB

english, 2016

34

α1,4- N -Acetylhexosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration

Mendoza, Fernanda, Gómez, Hansel, Lluch, José M., Masgrau, Laura

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 4.41 MB

english, 2016

35

Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins

Adel, Susan, Karst, Felix, González-Lafont, Àngels, Pekárová, Mária, Saura, Patricia, Masgrau, Laura, Lluch, José M., Stehling, Sabine, Horn, Thomas, Kuhn, Hartmut, Heydeck, Dagmar

Journal:

Proceedings of the National Academy of Sciences

Année:

2016

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2016

36

Quantum Catalysis in Enzymes: Beyond the Transition State Theory || Hydrogen Tunnelling in Enzyme-Catalysed H-Transfer Reactions: Flavoprotein and Quinoprotein Systems

Michael J. Sutcliffe, Laura Masgrau, Anna Roujeinikova, Linus O. Johannissen, Parvinder Hothi, Jaswir Basran, Kara E. Ranaghan, Adrian J. Mulholland, David Leys and Nigel S. Scrutton

Journal:

Philosophical Transactions Biological Sciences

Année:

2006

Langue:

english

Fichier:

PDF, 2.94 MB

english, 2006

37

Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation

Saura, Patricia, Maréchal, Jean-Didier, Masgrau, Laura, Lluch, José M., González-Lafont, Àngels

Journal:

Physical Chemistry Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 3.03 MB

english, 2016

38

Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant

Saura, Patricia, Masgrau, Laura, Heydeck, Dagmar, Kühn, Hartmut, Lluch, José M., González-Lafont, Àngels

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.34 MB

english, 2016

39

Atomistic insight into the origin of the temperature-dependence of kinetic isotope effects and H-tunnelling in enzyme systems is revealed through combined experimental studies and biomolecular simulation

Hay, Sam, Pudney, Christopher, Hothi, Parvinder, Johannissen, Linus O., Masgrau, Laura, Pang, Jiayun, Leys, David, Sutcliffe, Michael J., Scrutton, Nigel S.

Journal:

Biochemical Society Transactions

Année:

2008

Langue:

english

Fichier:

PDF, 321 KB

english, 2008

40

Understanding the Molecular Mechanism of the Ala-Versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: a Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase.

Saura, Patricia, Suardiaz, Reynier, Masgrau, Laura, González-Lafont, Àngels, Rosta, Edina, Lluch, José M.

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 2.14 MB

english, 2017

41

Computational insights into active site shaping for substrate and regiospecificity in the EXTL2 retaining glycosyltransferase

Mendoza, Fernanda, Lluch, José M, Masgrau, Laura

Journal:

Organic & Biomolecular Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2017

42

The sp 2 -iminosugar glycolipid 1-dodecylsulfonyl-5 N ,6 O -oxomethylidenenojirimycin (DSO 2 -ONJ) as selective anti-inflammatory agent by modulation of hemeoxygenase-1 in Bv.2 microglial cells and retinal explants

Alcalde-Estévez, Elena, Arroba, Ana I., Sánchez-Fernández, Elena M., Mellet, Carmen Ortiz, García Fernández, Jose M., Masgrau, Laura, Valverde, Ángela M.

Journal:

Food and Chemical Toxicology

Année:

2017

Langue:

english

Fichier:

PDF, 4.56 MB

english, 2017

43

The Methionine-Rich Loop of Multicopper Oxidase McoA follows Open-To-Close Transitions with a Role in Enzyme Catalysis

Borges, Patricia T., Brissos, Vania, Hernandez, Guillem, Masgrau, Laura, Lucas, Maria FÃ¡tima, Monza, Emanuele, FrazÃ£o, Carlos, Cordeiro, Tiago, Martins, Ligia O.

Journal:

Année:

2020

Fichier:

PDF, 1.62 MB

2020