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F. Javier Luque

F. Javier Luque

D-Index & Metrics

Chemistry

D-Index
82
Citations
22347
World Ranking
3124
National Ranking
79

Overview

F. Javier Luque is affiliated with the University of Barcelona in Spain and has contributed to research primarily in the fields of Biochemistry, Genetics and Molecular Biology, and Medicine. Their work spans several subfields, including Molecular Biology, Organic Chemistry, Computational Theory and Mathematics, Physiology, and Pharmacology.

The scientist's research topics focus on Computational Drug Discovery Methods, Alzheimer's disease research and treatments, Cholinesterase and Neurodegenerative Diseases, Protein Structure and Dynamics, Influenza Virus Research Studies, Click Chemistry and Applications, and RNA and protein synthesis mechanisms.

Notable recent papers by F. Javier Luque include:

  • Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets, 2024, Accounts of Chemical Research
  • Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches, 2020, Molecules
  • On the Binding of Congo Red to Amyloid Fibrils, 2020, Angewandte Chemie International Edition
  • Evaluation of the Interactions between Human Serum Albumin (HSA) and Non-Steroidal Anti-Inflammatory (NSAIDs) Drugs by Multiwavelength Molecular Fluorescence, Structural and Computational Analysis, 2021, Pharmaceuticals
  • Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR-6, 2020, Journal of Medicinal Chemistry

Frequent coauthors in their publications include Tiziana Ginex, Antonio Viayna, Javier Vázquez, Lieve Naesens, and Carolina Estarellas.

The researcher has published extensively in various journals, with significant contributions appearing in:

  • Zenodo (CERN European Organization for Nuclear Research)
  • Journal of Medicinal Chemistry
  • Journal of Chemical Information and Modeling
  • Journal of Computer-Aided Molecular Design
  • European Journal of Medicinal Chemistry

Best Publications

  • Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems.

    Orozco M;Luque Fj

  • Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”

    F. Javier Luque;Josep Maria López;Modesto Orozco

  • MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

    Peter Schmidtke;Axel Bidon-Chanal;F. Javier Luque;Xavier Barril

  • TAUTOMERISM AND PROTONATION OF GUANINE AND CYTOSINE. IMPLICATIONS IN THE FORMATION OF HYDROGEN-BONDED COMPLEXES

    Carles Colominas;Francisco J. Luque;Modesto Orozco

  • Is polarization important in cation-π interactions?

    Elena Cubero;F. Javier Luque;Modesto Orozco

  • Dynamics of B-DNA on the microsecond time scale.

    Alberto Perez;F. Javier Luque;Modesto Orozco

  • Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

    Marie Zgarbová;F. Javier Luque;Jiří Šponer;Thomas E. Cheatham

  • Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer’s Disease

    Irene Bolea;Jordi Juárez-Jiménez;Cristóbal de los Rı́os;Mourad Chioua

  • Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology

    E. Cubero;M. Orozco;P. Hobza;F. J. Luque

  • Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease.

    Pilar Munoz-Ruiz;Laura Rubio;Esther Garcia-Palomero;Isabel Dorronsoro

  • New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease.

    Camps P;El Achab R;Morral J;Muñoz-Torrero D

  • Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solutionDedicated to the memory of our friend and distinguished scientist Professor Peter Kollman.

    Semen A. Trygubenko;Tetyana V. Bogdan;Manuel Rueda;Modesto Orozco

  • Frontiers in Molecular Dynamics Simulations of DNA

    Alberto Pérez;F. Javier Luque;Modesto Orozco

  • On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

    Andreas Klamt;Benedetta Mennucci;Jacopo Tomasi;Vincenzo Barone

  • Nature of base stacking : Reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps

    Jiří Šponer;Petr Jurečka;Ivan Marchan;F. Javier Luque

  • Binding site detection and druggability index from first principles.

    Jesus Seco;F. Javier Luque;Xavier Barril

  • SCRF calculation of the effect of water on the topology of the molecular electrostatic potential

    F. J. Luque;M. Orozco;P. K. Bhadane;S. R. Gadre

  • Novel Donepezil-Based Inhibitors of Acetyl- and Butyrylcholinesterase and Acetylcholinesterase-Induced β-Amyloid Aggregation

    Pelayo Camps;Xavier Formosa;Carles Galdeano;Tània Gómez

  • Pyrano[3,2-c]quinoline−6-Chlorotacrine Hybrids as a Novel Family of Acetylcholinesterase- and β-Amyloid-Directed Anti-Alzheimer Compounds

    Pelayo Camps;Xavier Formosa;Carles Galdeano;Diego Muñoz-Torrero

  • Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6.

    Arduino A. Mangoni;Catherine Guillou;Jean Jacques Vanden Eynde;Christopher Hulme

Frequent Co-Authors

Modesto Orozco
Modesto Orozco University of Barcelona
Xavier Barril
Xavier Barril University of Barcelona
Darío A. Estrin
Darío A. Estrin University of Buenos Aires
Marcelo A. Martí
Marcelo A. Martí University of Buenos Aires
Vincenza Andrisano
Vincenza Andrisano University of Bologna
Alberto Perez
Alberto Perez University of Florida
Manuela Bartolini
Manuela Bartolini University of Bologna
Joan Bosch
Joan Bosch University of Barcelona
Ramon Eritja
Ramon Eritja Spanish National Research Council
Lieve Naesens
Lieve Naesens Rega Institute for Medical Research

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