Lista de obras - Maite Roca - Dominio Público Uruguay

Activation Free Energy of CatecholO-Methyltransferase. Corrections to the Potential of Mean Force†

artículo científico publicado en 2006

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

artículo científico publicado en 2010

Coupling between protein and reaction dynamics in enzymatic processes: application of Grote-Hynes Theory to catechol O-methyltransferase

artículo científico publicado en 2006

Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis

artículo científico publicado en 2008

Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects

artículo científico publicado en 2020

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase

artículo científico publicado en 2010

Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach.

artículo científico publicado en 2008

Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase

artículo científico publicado en 2014

Effective approach for calculations of absolute stability of proteins using focused dielectric constants

artículo científico publicado en 2009

Electrostatic contributions to protein stability and folding energy

artículo científico publicado en 2007

Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods

artículo científico publicado en 2015

Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

artículo científico publicado en 2014

Modeling methods for studying post-translational and transcriptional modifying enzymes.

artículo científico publicado en 2012

Multiscale simulations of protein landscapes: using coarse-grained models as reference potentials to full explicit models

artículo científico publicado en 2010

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

artículo científico publicado en 2005

Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations.

artículo científico publicado en 2011

QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

artículo científico publicado en 2004

Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions

artículo científico publicado en 2012

Substrate promiscuity in DNA methyltransferase M.PvuII. A mechanistic insight

artículo científico publicado en 2012

Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

article published in 2018

The Catalytic Mechanism of Carboxylesterases: A Computational Study

artículo científico publicado en 2014

The empirical valence bond as an effective strategy for computer-aided enzyme design

artículo científico publicado en 2009

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

artículo científico publicado en 2003

Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism.

artículo científico publicado en 2010

Theoretical study of the catalytic mechanism of DNA-(N4-cytosine)-methyltransferase from the bacterium Proteus vulgaris

artículo científico publicado en 2010

Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase

artículo científico publicado en 2010

Toward accurate screening in computer-aided enzyme design

artículo científico publicado en 2009

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

scientific article published on 24 September 2013

Using Grote−Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases†

artículo científico publicado en 2008

Lista de obras de Maite Roca

Activation Free Energy of CatecholO-Methyltransferase. Corrections to the Potential of Mean Force†

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

Coupling between protein and reaction dynamics in enzymatic processes: application of Grote-Hynes Theory to catechol O-methyltransferase

Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis

Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase

Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach.

Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase

Effective approach for calculations of absolute stability of proteins using focused dielectric constants

Electrostatic contributions to protein stability and folding energy

Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods

Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

Modeling methods for studying post-translational and transcriptional modifying enzymes.

Multiscale simulations of protein landscapes: using coarse-grained models as reference potentials to full explicit models

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations.

QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions

Substrate promiscuity in DNA methyltransferase M.PvuII. A mechanistic insight

Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

The Catalytic Mechanism of Carboxylesterases: A Computational Study

The empirical valence bond as an effective strategy for computer-aided enzyme design

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism.

Theoretical study of the catalytic mechanism of DNA-(N4-cytosine)-methyltransferase from the bacterium Proteus vulgaris

Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase

Toward accurate screening in computer-aided enzyme design

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

Using Grote−Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases†