List of works - Patricia Saura

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

scientific article published on 4 August 2016

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

scientific article published on 01 May 2019

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

scientific article published on 27 March 2019

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

scientific article published on 13 July 2016

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

scientific article published on 16 December 2020

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

scientific article published on 24 December 2015

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

scientific article published on 05 June 2018

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

scientific article published on 28 November 2017

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

scientific article

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

scientific article published in 2023

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

Molecular mechanism of polyketide shortening in anthraquinone biosynthesis of Photorhabdus luminescens

scientific article published on 14 May 2019

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

scientific article

Quantum Chemical and QM/MM Models in Biochemistry

scientific article published on 01 January 2019

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

scientific article published on 24 January 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

List of works by Patricia Saura