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List of works by Mercedes Alfonso-Prieto

A first principles study of the binding of formic acid in catalase complementing high resolution X-ray structures

A photoswitchable GABA receptor channel blocker

scientific article published on 26 June 2019

Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis

scientific article published on 6 September 2017

An integrated biological approach to guide the development of metal-chelating inhibitors of influenza virus PA endonuclease

scientific article published on 4 December 2014

Catalases versus peroxidases: DFT investigation of H2O2 oxidation in models systems and implications for heme protein engineering

scientific article published on 06 July 2012

Catalytic metal ions and enzymatic processing of DNA and RNA.

scientific article

Characterization of cancer-associated IDH2 mutations that differ in tumorigenicity, chemosensitivity and 2-hydroxyglutarate production

scientific article published on 12 April 2019

Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB

scientific article published on 21 January 2015

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

scientific article published on 20 May 2019

Dual binding mode of "bitter sugars" to their human bitter taste receptor target.

scientific article published on 11 June 2019

Electronic State of the Molecular Oxygen Released by Catalase†

scientific article published on 01 December 2008

High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction

scientific article

Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase

scientific article published on 21 January 2014

Mechanism of Ribonuclease III Catalytic Regulation by Serine Phosphorylation

scientific article published on 6 May 2016

Modulation of Abeta42 fibrillogenesis by glycosaminoglycan structure

scientific article published on 28 June 2010

Multi-scale simulations of membrane proteins: The case of bitter taste receptors

Multiscale simulations on human Frizzled and Taste2 GPCRs

scientific article published on 29 March 2019

On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation

scientific article published in April 2010

Oxazoline or oxazolinium ion? the protonation state and conformation of the reaction intermediate of chitinase enzymes revisited

scientific article published on 29 November 2018

PIP2-Mediated Gating of the Inward Rectifier Potassium Channel Kir2.2

Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations

scientific article published on 31 January 2018

Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase

scientific article published on 07 March 2011

Re-engineering specificity in 1,3-1, 4-β-glucanase to accept branched xyloglucan substrates

scientific article

Reductive cleavage mechanism of Co-C bond in cobalamin-dependent methionine synthase

scientific article published in October 2010

Role of the Axial Base in the Modulation of the Cob(I)alamin Electronic Properties: Insight from QM/MM, DFT, and CASSCF Calculations

scientific article published on 14 April 2011

Structure-function relationships of the disease-linked A218T oxytocin receptor variant

scientific article published on 04 January 2022

Substrate recognition in the Escherichia coli ammonia channel AmtB: a QM/MM investigation.

scientific article

The Effect of a Water Molecule on the Mechanism of Formation of Compound 0 in Horseradish Peroxidase

scientific article published in 2007

The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase

scientific article

The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations

scientific article published on 04 May 2010

The molecular mechanism of the catalase reaction

scientific article published in August 2009

The reaction mechanisms of heme catalases: An atomistic view by ab initio molecular dynamics ⬇️

scientific article published on April 10, 2012

The structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-ray crystallography and QM/MM density functional theory calculations

scientific article

Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations

scientific article published on 03 May 2019

Versatility of the Electronic Structure of Compound I in Catalase-Peroxidases

scientific article published on 10 October 2007

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