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List of works by Joaquin Ortega-Castro

A Cd(ii)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies

scientific article published on 01 August 2017

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein

scientific article published on 12 April 2019

A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal and L-lysine

scientific article published on 01 March 2015

A Ni-based MOF for selective detection and removal of Hg2+ in aqueous medium: a facile strategy

scientific article published on 23 January 2017

A Systematic DFT Study of Some Plausible Zn(II) and Al(III) Interaction Sites in N-Terminally Acetylated α-Synuclein.

scientific article

Application of a novel 2D cadmium(II)-MOF in the formation of a photo-switch with a substantial on-off ratio.

scientific article

C-H activation in pyridoxal-5'-phosphate Schiff bases: the role of the imine nitrogen. A combined experimental and computational study

scientific article published on 27 August 2012

Compressibility of 2M1 muscovite-phlogopite series minerals

scientific article published on 12 November 2019

Compressibility of 2M1muscovite-paragonite series minerals: A computational study to 6 GPa

scholarly article in American Mineralogist, vol. 101 no. 5, May 2016

Copper(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization

scientific article

DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal

2014 scientific article

Does glycation really distort the peptide α-helicity?

scientific article published on 07 February 2019

Enhanced Photosensitive Schottky Diode Behavior of Pyrazine over 2-Aminopyrimidine Ligand in Copper(II)-Phthalate MOFs: Experimental and Theoretical Rationalization

scientific article published on 15 August 2018

Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor.

scientific article published on 10 February 2017

Formation of Schiff bases of O-phosphorylethanolamine and O-phospho-D,L-serine with pyridoxal 5'-phosphate. experimental and theoretical studies

scientific article published on 14 February 2012

Glycation of Lysozyme by Glycolaldehyde Provides New Mechanistic Insights in Diabetes-Related Protein Aggregation.

scientific article

High- and low-spin Fe(III) complexes of various AGE inhibitors

scientific article published on 13 March 2012

How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity

scientific article published on 01 September 2019

Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study

scientific article published on 24 August 2013

Hydrolysis of a chlorambucil analogue. A DFT study

scientific article published on 01 March 2011

Influence of the exchangeable cation on the adsorption of 2-nitro-1-propanol on smectite surface models

Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition

scientific article published on 17 June 2015

New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs

scientific article published on 19 June 2017

Nitration and Glycation Diminish the α-Synuclein Role in the Formation and Scavenging of Cu2+-Catalyzed Reactive Oxygen Species

scientific article published on 22 April 2019

Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3<i>H</i>)-Quinazolinone-Derived Schiff Base

scientific article published on 16 December 2020

Reactivity of a phospholipid monolayer model under periodic boundary conditions: a density functional theory study of the Schiff base formation between phosphatidylethanolamine and acetaldehyde.

scientific article published on 15 November 2010

Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction <i>via</i> DFT study

scientific article published on 10 December 2020

Structures, Photoresponse Properties, and Biological Activity of Dicyano-Substituted 4-Aryl-2-pyridone Derivatives

scientific article published on 22 April 2019

Synthesis, X-ray Characterization and Density Functional Theory (DFT) Studies of Two Polymorphs of the α,α,α,α, Isomer of Tetra-p-Iodophenyl Tetramethyl Calix[4]pyrrole: On the Importance of Halogen Bonds

scientific article published on 10 January 2020

Synthesis, reactivity, X-ray characterization and docking studies of N7/N9-(2-pyrimidyl)-adenine derivatives

scientific article published on 22 October 2019

The development of a promising photosensitive Schottky barrier diode using a novel Cd(ii) based coordination polymer

scientific article

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine-copper(II) complexes and their biological implications in AGE inhibition

scientific article published on 03 September 2013

Theoretical study of the adsorption of 2-nitro-1-propanol on smectite surface models

Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

scientific article published on 03 September 2014

Two Zinc(II)-Based Metal Complexes of New Pyrimidine Derived Ligand: Anion-Dependent Structural Variations and Charge Transport Property Analysis

Unraveling the NaCl Concentration Effect on the First Stages of α-Synuclein Aggregation

scientific article published on 03 November 2020

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