Lista de obras -

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

Electric field modulated redox-driven protonation and hydration energetics in energy converting enzymes

artículo científico publicado en 2019

Energetics and Dynamics of Proton-Coupled Electron Transfer in the NADH/FMN Site of Respiratory Complex I

artículo científico publicado en 2019

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

artículo científico publicado en 2016

Functional Water Wires Catalyze Long-Range Proton Pumping in the Mammalian Respiratory Complex I

artículo científico publicado en 2020

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

artículo científico publicado en 2015

How inter-subunit contacts in the membrane domain of complex I affect proton transfer energetics

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC

artículo científico publicado en 2023

Molecular dynamics and structural models of the cyanobacterial NDH-1 complex

Molecular mechanism of polyketide shortening in anthraquinone biosynthesis of Photorhabdus luminescens

artículo científico publicado en 2019

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

Quantum Chemical and QM/MM Models in Biochemistry

artículo científico publicado en 2019

Redox-coupled proton pumping drives carbon concentration in the photosynthetic complex I

artículo científico publicado en 2020

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

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

Water-Gated Proton Transfer Dynamics in Respiratory Complex I

scientific article published on 09 July 2020

Lista de obras de

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

Electric field modulated redox-driven protonation and hydration energetics in energy converting enzymes

Energetics and Dynamics of Proton-Coupled Electron Transfer in the NADH/FMN Site of Respiratory Complex I

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

Functional Water Wires Catalyze Long-Range Proton Pumping in the Mammalian Respiratory Complex I

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

How inter-subunit contacts in the membrane domain of complex I affect proton transfer energetics

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

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

Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC

Molecular dynamics and structural models of the cyanobacterial NDH-1 complex

Molecular mechanism of polyketide shortening in anthraquinone biosynthesis of Photorhabdus luminescens

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

Quantum Chemical and QM/MM Models in Biochemistry

Redox-coupled proton pumping drives carbon concentration in the photosynthetic complex I

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

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

Water-Gated Proton Transfer Dynamics in Respiratory Complex I