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List of works by F. Javier Luque

1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: synthesis, pharmacological evaluation and mechanistic studies

scientific article

3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates

scientific article

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

scientific article

A Novel Approach for Deriving Force Field Torsion Angle Parameters Accounting for Conformation-Dependent Solvation Effects.

scientific article published on 21 August 2012

A fast method for the determination of fractional contributions to solvation in proteins.

scientific article published on 25 September 2006

A hydrophobic similarity analysis of solvation effects on nucleic acid bases

scientific article published on 21 September 2006

A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion.

scientific article

Ab initio study of naphtho-homologated DNA bases.

scientific article published on 29 January 2008

Aniline-based inhibitors of influenza H1N1 virus acting on hemagglutinin-mediated fusion.

scientific article published on 8 December 2017

Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.

scientific article published in August 2005

Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC

Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches

article

Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening

scientific article published on 04 May 2020

Benzoderivatives of nucleic acid bases as modified DNA building blocks.

scientific article published in January 2006

Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease

scientific article published on 19 March 2020

Binding of 13-Amidohuprines to Acetylcholinesterase: Exploring the Ligand-Induced Conformational Change of the Gly117-Gly118 Peptide Bond in the Oxyanion Hole

scientific article published in November 2006

Binding site detection and druggability index from first principles.

scientific article

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-2.

scientific article published on 28 December 2017

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5

scientific article published on 30 June 2019

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

scientific article published on 28 December 2019

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

scientific article

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes⁻4

scientific article published on 31 December 2018

Can Divalent Metal Cations Stabilize the Triplex Motif? Theoretical Study of the Interaction of the Hydrated Mg2+Cation with the G−G·C Triplet

Chemical Reactivity in the Ground and the Excited State

Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

scientific article published in December 2001

Combined in Vitro Cell-Based/in Silico Screening of Naturally Occurring Flavonoids and Phenolic Compounds as Potential Anti-Alzheimer Drugs.

scientific article

Computational Sudy of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in Inhibition of β-Amyloid Fibril Aggregation.

scientific article published on 31 January 2018

Conjugate additions to phenylglycinol-derived unsaturated delta-lactams. Enantioselective synthesis of uleine alkaloids.

scientific article published in December 2004

Continuum and discrete calculation of fractional contributions to solvation free energy.

scientific article published in October 2003

Continuum solvation models: Dissecting the free energy of solvation

Correction to Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease

scientific article published on 14 September 2020

Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution : Part 1. Cytosine

DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions.

scientific article published on May 1994

Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations

scientific article published on 29 September 2007

Determination of the protonation preferences of bilin pigments in cryptophyte antenna complexes

scientific article published in 2018

Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen

article

Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations

scientific article published on 11 February 2019

Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.

scientific article published in November 2006

Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE.

scientific article published on 17 October 2005

Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis.

scientific article published on 9 May 2007

Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines.

scientific article published on 30 September 2013

Effect of secondary anchor amino acid substitutions on the immunogenic properties of an HLA-A*0201-restricted T cell epitope derived from the Trypanosoma cruzi KMP-11 protein

scientific article published on 5 February 2016

Electrostatic component of solvation: Comparison of SCRF continuum models

article

Enantioselective Synthesis of Spiro[indolizidine-1,3'-oxindoles].

scientific article

Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations

scientific article published on 9 June 2003

Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal

scientific article published in March 2011

Essential Dynamics:  A Tool for Efficient Trajectory Compression and Management

scientific article published on 14 February 2006

Evidence for a new binding mode to GSK-3: allosteric regulation by the marine compound palinurin.

scientific article

Evolution of a multicomponent system: computational and mechanistic studies on the chemo- and stereoselectivity of a divergent process

scientific article published on 14 August 2013

Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubili

scientific article published on 5 February 2019

Exploring the Dynamics of Calix[4]pyrrole: Effect of Solvent and Fluorine Substitution

scientific article published on 22 January 2007

Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: role of Asn181 and Ile335 validated by spectroscopic and computational studies.

scientific article

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

scientific article published on 17 August 2007

Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study.

scientific article published in August 2002

First asymmetric cascade reaction catalysed by chiral primary aminoalcohols

scientific article published in 2011

Frontiers in Computational Chemistry for Drug Discovery

scientific article published on 03 November 2018

Frontiers in Molecular Dynamics Simulations of DNA ⬇️

scientific article published on August 10, 2011

G-quadruplexes can maintain their structure in the gas phase.

scientific article published in March 2006

Generation and Reactions of an Octacyclic Hindered Pyramidalized Alkene

scientific article published on 27 April 2018

Helical preferences of alanine, glycine, and aminoisobutyric homopeptides

scientific article published in May 1997

High pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin cases

scientific article published in June 2009

Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 fromArabidopsis thaliana

scientific article published on 14 April 2011

Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives.

scientific article published in March 2002

Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient.

scientific article published in June 2005

Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties

scientific article published on 9 January 2019

Induction effects in metal cation-benzene complexes.

scientific article published on 7 April 2008

Insertion of Isocyanides into N-Si Bonds: Multicomponent Reactions with Azines Leading to Potent Antiparasitic Compounds

scientific article published on 17 June 2016

Interplay between Ionization and Tautomerism in Bioactive β-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives

scientific article published on 27 December 2019

Is polarization important in cation-π interactions? ⬇️

scientific article published on May 26, 1998

Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant.

scientific article

Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

scientific article published on 14 August 2019

Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly

scientific article published on 24 November 2011

Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations.

scientific article

Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N

scientific article published on 01 August 2006

Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives.

scientific article published in November 2006

MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species

scientific article published in March 2005

Mechanism of Product Release in NO Detoxification from Mycobacterium tuberculosis Truncated Hemoglobin N

scientific article published in February 2008

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

scientific article published on 15 October 2020

Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field

scientific article published on 6 October 2007

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

scientific article published on 14 November 2019

Modulation of Binding Strength in Several Classes of Active Site Inhibitors of Acetylcholinesterase Studied by Comparative Binding Energy Analysis

article

Molecular Dynamics Study of the Binding of Elsamicin A to DNA

scientific article published in June 1995

Molecular simulation methods in drug discovery: a prospective outlook ⬇️

scientific article published on December 8, 2011

Nature of Base Stacking: Reference Quantum-Chemical Stacking Energies in Ten Unique B-DNA Base-Pair Steps

scientific article published on 01 March 2006

Nature of minor-groove binders-DNA complexes in the gas phase.

scientific article published in August 2005

Nitric oxide reactivity with globins as investigated through computer simulation.

scientific article published on January 2008

Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation.

scientific article published on 3 June 2008

On the Origin of the Stereoselectivity in the Alkylation of Oxazolopiperidone Enolates

scientific article published in May 2006

On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules.

scientific article published in June 1998

Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport

article

Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation.

scientific article

Partition of protein solvation into group contributions from molecular dynamics simulations.

scientific article

Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies.

scientific article published in July 2009

Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.

scientific article published on 19 March 2010

Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions ⬇️

scientific article published on January 1, 2009

Predicting Relative Binding Free Energies of Tacrine−Huperzine A Hybrids as Inhibitors of Acetylcholinesterase§

scientific article published in December 1999

Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus-Scrocco-Tomasi Continuum Solvation Calculations

scientific article

Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

scientific article published on 27 November 2019

Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling ⬇️

scientific article published on January 1, 2011

Protein dynamics: Experimental and computational approaches

scientific article published in August 2011

Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study

scientific article

Role of Heme Distortion on Oxygen Affinity in Heme Proteins: The Protoglobin Case

scientific article published on 01 July 2010

Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N.

scientific article

Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis.

scientific article published on 27 March 2009

Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations.

scientific article

Role of the Distal Hydrogen-Bonding Network in Regulating Oxygen Affinity in the Truncated Hemoglobin III from Campylobacter jejuni ⬇️

scientific article published on April 25, 2011

SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors.

scientific article published in November 2005

Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins.

scientific article published in July 1998

Searching for effective antiviral small molecules against influenza A virus: A patent review

scientific article published on 05 October 2020

Structural and energetic study of cation-π-cation interactions in proteins

scientific article published on 29 March 2017

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

scientific article published on 01 November 2008

Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7.

scientific article published on 13 February 2015

Structure, Recognition Properties, and Flexibility of the DNA·RNA Hybrid

scientific article published in April 2005

Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams.

scientific article published on 3 September 2008

Synthesis, Structural Analysis, and Biological Evaluation of Thioxoquinazoline Derivatives as Phosphodiesterase 7 Inhibitors

scientific article

Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and modulators of Ca2+ channels and nicotinic receptors.

scientific article published in May 2004

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 [...]

scientific article

Synthesis, in Vitro Pharmacology, and Molecular Modeling of Very Potent Tacrine−Huperzine A Hybrids as Acetylcholinesterase Inhibitors of Potential Interest for the Treatment of Alzheimer's Disease

scientific article published in August 1999

Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors.

scientific article published in December 2001

Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates.

scientific article published on 16 February 2010

The DNA-forming properties of 6-selenoguanine.

scientific article published on 28 November 2013

The Structure and Dynamics of DNA in the Gas Phase

scientific article published on 01 July 2003

Theoretical Analysis of Antisense Duplexes: Determinants of the RNase H Susceptibility

scientific article published in March 2008

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

scientific article published in November 2000

Theoretical Studies of d(A:T)-Based Parallel-Stranded DNA Duplexes

scientific article published in December 2001

Theoretical Study of Alkyl-π and Aryl-π Interactions. Reconciling Theory and Experiment

scientific article published in October 2002

Theoretical Study of the Truncated Hemoglobin HbN: Exploring the Molecular Basis of the NO Detoxification Mechanism

scientific article published on 01 March 2005

Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?

scientific article published in April 2003

Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations

scientific article published on 5 December 2018

Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools.

scientific article published on 22 August 2009

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

scientific article published on May 2013

Toward accurate relative energy predictions of the bioactive conformation of drugs

scientific article published in March 2009

Towards a tunable tautomeric switch in azobenzene biomimetics: implications for the binding affinity of 2-(4'-hydroxyphenylazo)benzoic acid to streptavidin.

scientific article published in January 2008

Triple helix stabilization properties of oligonucleotides containing 8-amino-2′-deoxyguanosine

scientific article published in November 1998

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

scientific article published on 12 April 2019

Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.

scientific article

Wild daffodils of the section Ganymedes from the Iberian Peninsula as a source of mesembrane alkaloids.

scientific article

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