Lista de obras - José M Lluch - Dominio Público Uruguay

A Molecular Dynamics Simulation of the Binding Modes ofd-Glutamate andd-Glutamine to Glutamate Racemase

article

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase

artículo científico publicado en 2015

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

artículo científico publicado en 2007

A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein

artículo científico publicado en 2008

A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions

artículo científico publicado en 2005

A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst

artículo científico publicado en 2014

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.

artículo científico publicado en 2014

A QM/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism.

artículo científico publicado en 2010

A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme

artículo científico publicado en 2001

A comparative study on the photochemistry of two bipyridyl derivatives: [2,2'-bipyridyl]-3,3'-diamine and [2,2'-bipyridyl]-3,3'-diol

artículo científico publicado en 2007

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

artículo científico publicado en 2014

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies.

artículo científico publicado en 2005

A method to compute probability current in generic coordinates ⬇️

artículo científico publicado el 21 de febrero de 2011

A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)/MM calculations for an enzyme reaction

artículo científico publicado en 2020

A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties

artículo científico publicado en 2020

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase

artículo científico publicado en 2006

A theoretical assessment of factors causing different molecular volumes in isotopologues

artículo científico publicado en 2009

A theoretical study of the competitive homolytic/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds

artículo científico publicado en 2005

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms.

artículo científico publicado en 2013

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

An insight into the regiospecificity of linoleic acid peroxidation catalyzed by mammalian 15-lipoxygenases.

artículo científico publicado en 2013

Are there really low-barrier hydrogen bonds in proteins? The case of photoactive yellow protein

artículo científico publicado en 2014

Bipyridyl derivatives as photomemory devices: a comparative electronic-structure study

artículo científico publicado en 2010

Canonical variational transition-state theory study of the CF3CH2CH3 + OH reaction

scientific article published on 15 December 2007

Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction

artículo científico publicado en 2010

Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description

artículo científico publicado en 2006

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

artículo científico publicado en 2016

Comparative study of the prereactive protein kinase A Michaelis complex with kemptide substrate

scientific article published on 01 October 2007

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by β-Glycosidase. A Combined MD and QM/MM Study

artículo científico publicado en 2019

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

artículo científico publicado en 2016

Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase

artículo científico publicado en 2017

Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(<i>S</i>),15(<i>S</i>)-DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase-1

artículo científico publicado en 2020

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches

scientific article published on 10 July 2019

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

artículo científico publicado en 2003

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [CpIr(P-P)H2]2+

scientific article published on 01 April 2005

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

artículo científico publicado en 2019

Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone

scientific article published on 01 August 2007

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.

artículo científico publicado en 2005

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline.

artículo científico publicado en 2008

Elongated dihydrogen complexes: what remains of the H-H bond?

artículo científico publicado en 2004

Elongated dihydrogen versus compressed dihydride complexes: the temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them

scientific article published on 01 October 2005

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1

artículo científico publicado en 2006

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin

article

Exploring the effects of intramolecular vibrational energy redistribution on the operation of the proton wire in green fluorescent protein

artículo científico publicado en 2008

Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] complexes in the first singlet excited states: a diabatic quantum dynamics study.

artículo científico publicado en 2004

Formation pathways of DMSO from DMS-OH in the presence of O(2) and NO(x): A theoretical study.

artículo científico publicado en 2009

Formation pathways of DMSO(2) in the addition channel of the OH-initiated DMS oxidation: A theoretical study.

artículo científico publicado en 2009

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

artículo científico publicado en 2015

How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?

artículo científico publicado en 2013

How the substrate D-glutamate drives the catalytic action of Bacillus subtilis glutamate racemase.

artículo científico publicado en 2009

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

artículo científico publicado en 2011

Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study.

artículo científico publicado en 2017

Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.

artículo científico publicado en 2010

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen

scientific article published on 01 February 2007

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

artículo científico publicado en 2011

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

artículo científico publicado en 2010

Methanesulfinic acid reaction with OH: mechanism, rate constants, and atmospheric implications

artículo científico publicado en 2007

Methyl vinyl ketone+OH and methacrolein+OH oxidation reactions: a master equation analysis of the pressure- and temperature-dependent rate constants

artículo científico publicado en 2007

Modulating the photochemistry of bipyridylic compounds by symmetric substitutions

artículo científico publicado en 2010

Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein.

artículo científico publicado en 2015

Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction

artículo científico publicado en 2017

Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5

scientific article published on 12 November 2019

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations

artículo científico publicado en 2007

New insights into the structure-spectrum relationship in S65T/H148D and E222Q/H148D green fluorescent protein mutants: a theoretical assessment.

artículo científico publicado en 2014

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

article

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic.

artículo científico publicado en 2006

Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation

artículo científico publicado en 2008

Peek at the potential energy surfaces of the LSSmKate1 and LSSmKate2 proteins

artículo científico publicado en 2012

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies

artículo científico publicado en 2011

Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: classical molecular dynamics and multiconfigurational electronic structure calculations

artículo científico publicado en 2006

Pressure dependence in the methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: an electronic structure study

artículo científico publicado en 2005

QM/MM Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism

artículo científico

Quantum dynamics study of the excited-state double-proton transfer in 2,2'-bipyridyl-3,3'-diol

artículo científico publicado en 2004

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation

scientific article published on 22 February 2019

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: a QM/MM molecular dynamics free energy study

scientific article published on 01 November 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems

artículo científico publicado en 2006

Secondary kinetic isotope effect on the photoenolization of triplet o-methylanthrones. A microcanonical transition state theory calculation

scientific article published on 18 September 2007

Study of the photochemical properties and conical intersections of [2,2'-bipyridyl]-3-amine-3'-ol.

artículo científico publicado en 2008

Substrate binding to mammalian 15-lipoxygenase

artículo científico publicado en 2011

Substrate-assisted and nucleophilically assisted catalysis in bovine α1,3-galactosyltransferase. Mechanistic implications for retaining glycosyltransferases.

artículo científico publicado en 2013

Synthesis and properties of compressed dihydride complexes of iridium: theoretical and spectroscopic investigations

artículo científico publicado en 2004

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes

scientific article published on 09 May 2019

Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.

artículo científico publicado en 2004

The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2 -Coordinated Azo Derivatives.

artículo científico publicado en 2016

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase ⬇️

artículo científico publicado el 5 de octubre de 2012

Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F.

artículo científico publicado en 2015

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin–NADP+ Reductase and NADP+: The Role of Tyr303

scientific article published in 2012

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions

artículo científico publicado en 2007

Theoretical study on the excited-state intramolecular proton transfer in the aromatic schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach.

artículo científico publicado en 2006

Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: an electrochemical and theoretical study.

artículo científico publicado en 2002

Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein.

artículo científico publicado en 2015

Tunneling in green tea: understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study

artículo científico publicado en 2007

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein.

artículo científico publicado en 2018

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study.

artículo científico publicado en 2017

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

scientific article published on 09 March 2016

Unveiling how an archetypal fluorescent protein operates: theoretical perspective on the ultrafast excited state dynamics of GFP variant S65T/H148D.

artículo científico publicado en 2014

Variational Transition State Theory and Tunneling Calculations with Reorientation of the Generalized Transition States for Methyl Cation Transfer

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point

artículo científico publicado en 2004

Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction.

artículo científico publicado en 2006

Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2

artículo científico publicado en 2011

Lista de obras de José M Lluch

A Molecular Dynamics Simulation of the Binding Modes ofd-Glutamate andd-Glutamine to Glutamate Racemase

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein

A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions

A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.

A QM/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism.

A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme

A comparative study on the photochemistry of two bipyridyl derivatives: [2,2'-bipyridyl]-3,3'-diamine and [2,2'-bipyridyl]-3,3'-diol

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

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies.

A method to compute probability current in generic coordinates ⬇️

A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)/MM calculations for an enzyme reaction

A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase

A theoretical assessment of factors causing different molecular volumes in isotopologues

A theoretical study of the competitive homolytic/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms.

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

An insight into the regiospecificity of linoleic acid peroxidation catalyzed by mammalian 15-lipoxygenases.

Are there really low-barrier hydrogen bonds in proteins? The case of photoactive yellow protein

Bipyridyl derivatives as photomemory devices: a comparative electronic-structure study

Canonical variational transition-state theory study of the CF3CH2CH3 + OH reaction

Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction

Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins

Comparative study of the prereactive protein kinase A Michaelis complex with kemptide substrate

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by β-Glycosidase. A Combined MD and QM/MM Study

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

Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase

Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(<i>S</i>),15(<i>S</i>)-DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase-1

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches

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

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [CpIr(P-P)H2]2+

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline.

Elongated dihydrogen complexes: what remains of the H-H bond?

Elongated dihydrogen versus compressed dihydride complexes: the temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1

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

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

Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin

Exploring the effects of intramolecular vibrational energy redistribution on the operation of the proton wire in green fluorescent protein

Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] complexes in the first singlet excited states: a diabatic quantum dynamics study.

Formation pathways of DMSO from DMS-OH in the presence of O(2) and NO(x): A theoretical study.

Formation pathways of DMSO(2) in the addition channel of the OH-initiated DMS oxidation: A theoretical study.

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

How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?

How the substrate D-glutamate drives the catalytic action of Bacillus subtilis glutamate racemase.

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

Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study.

Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.

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

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

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen

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

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

Methanesulfinic acid reaction with OH: mechanism, rate constants, and atmospheric implications

Methyl vinyl ketone+OH and methacrolein+OH oxidation reactions: a master equation analysis of the pressure- and temperature-dependent rate constants

Modulating the photochemistry of bipyridylic compounds by symmetric substitutions

Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein.

Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction

Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations

New insights into the structure-spectrum relationship in S65T/H148D and E222Q/H148D green fluorescent protein mutants: a theoretical assessment.

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

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic.

Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation

Peek at the potential energy surfaces of the LSSmKate1 and LSSmKate2 proteins

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies

Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: classical molecular dynamics and multiconfigurational electronic structure calculations

Pressure dependence in the methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: an electronic structure study

QM/MM Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism

Quantum dynamics study of the excited-state double-proton transfer in 2,2'-bipyridyl-3,3'-diol

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: a QM/MM molecular dynamics free energy study