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Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches

International journal of molecular sciences, 2022-12, Vol.24 (1), p.25

2022

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Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (29), p.16075-16082

2019

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On the Computational Design of Azobenzene-Based Multi-State Photoswitches

International journal of molecular sciences, 2022-08, Vol.23 (15), p.8690

2022

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Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (23), p.1342-1354

2021

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

Journal of the American Chemical Society, 2012-03, Vol.134 (10), p.4743-4752

2012

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Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5‑Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access

ACS catalysis, 2024-01, Vol.14 (2), p.637-656

2024

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

The journal of physical chemistry. B, 2020-12, Vol.124 (50), p.11406-11418

2020

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

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (46), p.27385-27393

2020

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Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein

Journal of the American Chemical Society, 2014-03, Vol.136 (9), p.3542-3552

2014

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Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX

International journal of molecular sciences, 2023-03, Vol.24 (7), p.6064

2023

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

Journal of the American Chemical Society, 2013-05, Vol.135 (18), p.7053-7063

2013

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Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3140

2022

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (51), p.9752-9763

2017

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

Chemphyschem, 2016-09, Vol.17 (18), p.2824-2838

2016

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

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (25), p.16964-16976

2016

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

Nature communications, 2019-05, Vol.10 (1), p.2222-2222, Article 2222

2019

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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

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (33), p.23017-23035

2016

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

Organic & biomolecular chemistry, 2017, Vol.15 (43), p.9095-9107

2017

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

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (16), p.11067-11080

2018

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The role of acetylated cyclooxygenase-2 in the biosynthesis of resolvin precursors derived from eicosapentaenoic acid

Organic & biomolecular chemistry, 2022-02, Vol.20 (6), p.1260-1274

2022

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Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited State Dynamics of GFP Variant S65T/H148D

The journal of physical chemistry. B, 2015-02, Vol.119 (6), p.2274-2291

2015

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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (46), p.3876-3888

2015

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Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins

The journal of physical chemistry. B, 2012-12, Vol.116 (49), p.14302-14310

2012

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Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Wiley interdisciplinary reviews. Computational molecular science, 2016-09, Vol.6 (5), p.584-603

2016

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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (5), p.3497-3511

2015

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Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches

On the Computational Design of Azobenzene-Based Multi-State Photoswitches

Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction

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

Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5‑Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access

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

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

Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein

Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX

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

Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase

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

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

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

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

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

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

The role of acetylated cyclooxygenase-2 in the biosynthesis of resolvin precursors derived from eicosapentaenoic acid

Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited State Dynamics of GFP Variant S65T/H148D

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

Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins

Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

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

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