J. Ortega-Castro

发表

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.

J. Donoso, R. Casasnovas, F. Muñoz, 2013, Physical chemistry chemical physics : PCCP.

Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

J. Donoso, R. Casasnovas, F. Muñoz, 2014 .

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

J. Frau, J. Ortega-Castro, R. Ramis, 2017, The journal of physical chemistry. A.

Compressibility of 2M1 muscovite-phlogopite series minerals

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2019, Journal of Molecular Modeling.

Nonenzymatic Reactions above Phospholipid Surfaces of Biological Membranes: Reactivity of Phospholipids and Their Oxidation Derivatives

C. Solís-Calero, F. Muñoz, J. Frau, 2015, Oxidative medicine and cellular longevity.

DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide

C. Solís-Calero, F. Muñoz, J. Ortega-Castro, 2011 .

Computer simulations of cations order‐disorder in 2:1 dioctahedral phyllosilicates using cation‐exchange potentials and monte carlo methods

C. I. Sainz-Díaz, E. Palin, A. Hernández-Laguna, 2014 .

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

Subhasish Subhasish, P. Ray, A. Dey, 2015, Chemical communications.

Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action

J. Frau, J. Ortega-Castro, D. Fernández, 2017 .

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

J. Frau, J. Ortega-Castro, R. Ramis, 2020, Biomacromolecules.

Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices.

P. Ray, A. Dey, A. Frontera, 2022, Dalton transactions.

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

P. Roy, J. Mondal, A. Frontera, 2017, Dalton transactions.

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

P. Roy, P. Ray, A. Dey, 2017, Dalton transactions.

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

P. Ballester, P. Ray, A. Dey, 2018, ACS omega.

C-H activation in pyridoxal-5'-phosphate and pyridoxamine-5'-phosphate Schiff bases: effect of metal chelation. A computational study.

J. Donoso, R. Casasnovas, F. Muñoz, 2013, The journal of physical chemistry. B.

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

J. Donoso, F. Muñoz, J. Ortega-Castro, 2012, The journal of physical chemistry. A.

Supramolecular coordination polymers of La(III), Ce(III), Sm(III), Gd(III) and Eu(III) decorated with rigid 5-hydroxy-1,3-benzenedicarboxylate and flexible hexane-1,6-dicarboxylate linkers: Syntheses, structures, DFT study, luminescence and magnetic properties

P. Sood, A. Frontera, J. Ortega-Castro, 2017 .

Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate

C. Solís-Calero, C. Morell, R. Casasnovas, 2022, International journal of molecular sciences.

Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction via DFT study.

Mohammad Hedayetullah Mir, A. Frontera, J. Ortega-Castro, 2020, Dalton transactions.

Experimental and computational investigations of the photosensitive Schottky barrier diode property of an azobenzene based small organic molecule

Saikat Banerjee, P. Ray, P. Brandão, 2018 .

DFT studies on Schiff base formation of vitamin B6 analogues. Reaction between a pyridoxamine-analogue and carbonyl compounds.

J. Donoso, F. Muñoz, J. Frau, 2010, The journal of physical chemistry. A.

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

J. Frau, J. Ortega-Castro, B. Vilanova, 2019, ACS chemical neuroscience.

Photosensitive Schottky barrier diode behavior of a semiconducting Co(iii)–Na complex with a compartmental Schiff base ligand

P. Ray, A. Frontera, J. Ortega-Castro, 2019, RSC advances.

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, PloS one.

Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Scientific Reports.

Soft Coulomb hole method applied to molecules

A. Hernández-Laguna, L. Alfonso-Méndez, P. Otto, 2007 .

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

A. Hernández-Laguna, F. Muñoz, J. Ortega-Castro, 2014, Journal of Molecular Modeling.

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

P. Ray, A. Dey, A. Frontera, 2019, ACS omega.

Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts

P. Ray, A. Dey, A. Frontera, 2019, RSC advances.

Chelating power of LR-74, a new AGE-inhibitor

J. Donoso, F. Muñoz, J. Frau, 2008 .

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

R. Veerapur, A. Srinivasan, D. Glossman-Mitnik, 2020, Molecules.

Chemical synthesis, in vitro biological evaluation and theoretical investigations of transition metal complexes derived from 2-(((5-mercapto-1H-pyrrol-2-yl)imino) methyl)6-methoxyphenol

R. Veerapur, D. Glossman-Mitnik, N. Flores-Holguín, 2021 .

Iridium(III) coordination of N(6) modified adenine derivatives with aminoacid chains.

J. Lorenzo, A. Frontera, J. Ortega-Castro, 2020, Journal of inorganic biochemistry.

Cu2+ complexes of some AGEs inhibitors

J. Donoso, F. Muñoz, J. Frau, 2009 .

Nickel(II) based homo- vs heterometallic 1D coordination polymers derived from a novel 6-aminouracil building block: Structures, topologies, non-covalent interactions, magnetism, and antibacterial activity

A. Kirillov, Rakesh Ganguly, A. Frontera, 2018, Inorganica Chimica Acta.

N-((1H-Pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine and Its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, In Vitro Antimicrobial Evaluation, In Silico Analysis and Computational and Theoretical Chemistry Investigations

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Molecules.

Copper(II) pseudohalide complexes with isomeric N2O donor Schiff base ligands: Synthesis, characterization and molecular dynamics simulations of interactions with DNA

M. Drew, Saurabh Das, S. Jana, 2016 .

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

J. Donoso, R. Casasnovas, F. Muñoz, 2012, The journal of physical chemistry. A.

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

P. Ray, P. Brandão, A. Dey, 2017, Dalton transactions.

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

P. Ballester, A. Frontera, J. Ortega-Castro, 2020, Molecules.

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

J. Donoso, R. Casasnovas, F. Muñoz, 2012, The journal of physical chemistry. B.

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

P. Ray, A. Dey, A. Frontera, 2018 .

Irradiation Specified Conformational Change in a Small Organic Compound and Its Effect on Electrical Properties

P. Roy, P. Ray, A. Dey, 2016 .

Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface

J. Frau, J. Ortega-Castro, D. Fernández, 2017 .

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.

A. Hernández-Laguna, F. Muñoz, J. Frau, 2015, Physical Chemistry, Chemical Physics - PCCP.

A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment

A. Hernández-Laguna, F. Muñoz, J. Ortega-Castro, 2013 .

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

A. Hernández-Laguna, J. Ortega-Castro, F. Huertas, 2011 .

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

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2009 .

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

David Fernández, Laura Mariño, Joaquín Ortega-Castro, 2015, Journal of Computer-Aided Molecular Design.

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

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2014, Journal of Molecular Modeling.

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

E. Molins, A. Frontera, J. Ortega-Castro, 2020, Journal of inorganic biochemistry.

Compressibility of 2M1 muscovite-paragonite series minerals: A computational study to 6 GPa

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2016 .

Computational study of the elastic behavior of the 2M1 muscovite-paragonite series

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2013 .

Unravelling the effect of N(ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein†

R. Casasnovas, J. Frau, J. Ortega-Castro, 2020, Chemical science.

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Molecules.

Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy

D. Glossman-Mitnik, N. Flores-Holguín, R. Thimmulappa, 2021, Molecules.

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

J. Donoso, K. Pauwels, J. Frau, 2017, ACS chemical biology.

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

David Fernández, Juan Frau, Joaquín Ortega-Castro, 2017, Journal of Computer-Aided Molecular Design.

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

David Fernández, Juan Frau, Joaquín Ortega-Castro, 2013, Journal of Computer-Aided Molecular Design.

Does glycation really distort the peptide α-helicity?

R. Casasnovas, J. Frau, J. Ortega-Castro, 2019, International journal of biological macromolecules.

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

Laura Mariño, Rafael Ramis, Joaquín Ortega-Castro, 2019, J. Chem. Inf. Model..

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

J. Frau, J. Ortega-Castro, R. Ramis, 2018, Journal of Physical Chemistry A.

Cu2+, Ca2+, and methionine oxidation expose the hydrophobic α-synuclein NAC domain.

J. Frau, J. Ortega-Castro, R. Ramis, 2020, International journal of biological macromolecules.

A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine

Alfonso Hernández-Laguna, Joaquín Ortega-Castro, Francisco Muñoz, 2012, Theoretical Chemistry Accounts.

Influence of 2-Amino-4-methylpyridine and 2-Aminopyrimidine Ligands on the Malonic Acid-Cu(II) System: Insights through Supramolecular Interactions and Photoresponse Properties

P. Ray, A. Dey, A. Frontera, 2019, ACS omega.

Avoiding gas-phase calculations in theoretical pKa predictions

J. Donoso, R. Casasnovas, F. Muñoz, 2011 .

Simplification of the CBS‐QB3 method for predicting gas‐phase deprotonation free energies

J. Donoso, R. Casasnovas, F. Muñoz, 2010 .

Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

J. Donoso, R. Casasnovas, F. Muñoz, 2009 .

Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract

D. Glossman-Mitnik, N. Flores-Holguín, R. Amachawadi, 2021, Frontiers in Chemistry.

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

J. Donoso, R. Casasnovas, F. Muñoz, 2017, International journal of biological macromolecules.

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

R. Casasnovas, J. Frau, J. Ortega-Castro, 2019, Antioxidants.

DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study

Yaroslav B. Martynov, Joaquín Ortega-Castro, Antonio Frontera, 2019, Chemical Physics.

Crystal structure and hydroxyl group vibrational frequencies of phyllosilicates by DFT methods

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2009 .

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

F. Muñoz, J. Ortega-Castro, C. Solis-Calero, 2010, The journal of physical chemistry. B.

Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Marine drugs.

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

R. Veerapur, D. Glossman-Mitnik, N. Flores-Holguín, 2021, Molecules.

Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4,2′:6′,4′′-terpyridinium salts

P. Ray, A. Dey, A. Frontera, 2021 .

Hydrolysis of a chlorambucil analogue. A DFT study.

J. Donoso, F. Muñoz, J. Frau, 2011, The journal of physical chemistry. A.

Combined experimental and computational studies on preferential CO2 adsorption over a zinc-based porous framework solid

P. Brandão, P. Van Der Voort, A. Frontera, 2020, New Journal of Chemistry.

High-pressure behavior of 2M1 muscovite

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2010 .

Designing of Zn(II)-isonicotinohydrazido thiophenyl based 2D coordination polymer: structure, augmented photoconductivity and superior biological activity

K. Jana, P. Ray, S. Dey, 2022, CrystEngComm.

Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

C. I. Sainz-Díaz, A. Hernández-Laguna, M. Dove, 2010 .

DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

C. I. Sainz-Díaz, A. Hernández-Laguna, J. Ortega-Castro, 2008, Clay Minerals.

Molecular insights into the in silico discovery of corilagin from Terminalia chebula as a potential dual inhibitor of SARS-CoV-2 structural proteins.

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Journal of biomolecular structure & dynamics.

Crystallographic Aspects, Photophysical Properties, and Theoretical Survey of Tetrachlorometallates of Group 12 Metals [Zn(II), Cd(II), and Hg(II)] with a Triply Protonated 2,4,6-Tris(2-pyridyl)-1,3,5-triazine Ligand

A. Frontera, S. Jana, J. Ortega-Castro, 2023, Inorganic chemistry.

A density functional theory study of the free‐radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities

N. Mora-Diez, R. Casasnovas, J. Frau, 2019, International Journal of Quantum Chemistry.

Modelling the repair of carbon-centred protein radicals by the antioxidants glutathione and Trolox

N. Mora-Diez, R. Casasnovas, J. Frau, 2019, New Journal of Chemistry.

Scavenger mechanism of methylglyoxal by metformin. A DFT study

F. Muñoz, J. Frau, J. Ortega-Castro, 2015, Theoretical Chemistry Accounts.

Solvent-Induced Polymorphism in a Schiff Base Compound and Their Distinguishing Effects on Semiconducting Behaviors for Utilization in Photosensitive Schottky Devices

P. Ray, J. Ortega-Castro, N. Jana, 2024, Crystal Growth & Design.