Works by Luque, F. Javier

Results: 95

Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich-Ritter Transformation.

Published in:

Angewandte Chemie, 2012, v. 124, n. 28, p. 6980, doi. 10.1002/ange.201202927

By:

Preciado, Sara;
Vicente-García, Esther;
Llabrés, Salomé;
Luque, F. Javier;
Lavilla, Rodolfo

Publication type:

Article

Azobioisosteres of Curcumin with Pronounced Activity against Amyloid Aggregation, Intracellular Oxidative Stress, and Neuroinflammation.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 19, p. 6015, doi. 10.1002/chem.202005263

By:

Hofmann, Julian;
Ginex, Tiziana;
Espargaró, Alba;
Scheiner, Matthias;
Gunesch, Sandra;
Aragó, Marc;
Stigloher, Christian;
Sabaté, Raimon;
Luque, F. Javier;
Decker, Michael

Publication type:

Article

On the Binding of Congo Red to Amyloid Fibrils.

Published in:

Angewandte Chemie, 2020, v. 132, n. 21, p. 8181, doi. 10.1002/ange.201916630

By:

Espargaró, Alba;
Llabrés, Salomé;
Saupe, Sven J.;
Curutchet, Carles;
Luque, F. Javier;
Sabaté, Raimon

Publication type:

Article

Towards a molecular dynamics consensus view of B-DNA flexibility.

Published in:

Nucleic Acids Research, 2008, v. 36, n. 7, p. 2379, doi. 10.1093/nar/gkn082

By:

Pérez, Alberto;
Lankas, Filip;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

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

Published in:

Nucleic Acids Research, 2005, v. 33, n. 19, p. 6214, doi. 10.1093/nar/gki916

By:

Marco, Esther;
Negri, Ana;
Luque, F. Javier;
Gago, Federico

Publication type:

Article

The relative flexibility of B-DNA and A-RNA duplexes: database analysis.

Published in:

Nucleic Acids Research, 2004, v. 32, n. 20, p. 6144, doi. 10.1093/nar/gkh954

By:

Pérez, Alberto;
Noy, Agnes;
Lankas, Filip;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine.

Published in:

Nucleic Acids Research, 2001, v. 29, n. 12, p. 2522, doi. 10.1093/nar/29.12.2522

By:

Cubero, Elena;
Güimil-García, Ramon;
Luque, F. Javier;
Eritja, Ramon;
Orozco, Modesto

Publication type:

Article

Polarization effects in molecular interactions.

Published in:

WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 844, doi. 10.1002/wcms.32

By:

Luque, F. Javier;
Dehez, François;
Chipot, Christophe;
Orozco, Modesto

Publication type:

Article

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

Published in:

Expert Opinion on Therapeutic Patents, 2021, v. 31, n. 1, p. 53, doi. 10.1080/13543776.2020.1831471

By:

Ginex, Tiziana;
Luque, F. Javier

Publication type:

Article

Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2991-3

By:

Ginex, Tiziana;
Muñoz-Muriedas, Jordi;
Herrero, Enric;
Gibert, Enric;
Cozzini, Pietro;
Luque, F. Javier

Publication type:

Article

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

Published in:

Proteins, 2006, v. 64, n. 2, p. 457, doi. 10.1002/prot.21004

By:

Bidon-Chanal, Axel;
Martí, Marcelo A.;
Crespo, Alejandro;
Milani, Mario;
Orozco, Modesto;
Bolognesi, Martino;
Luque, F. Javier;
Estrin, Darío A.

Publication type:

Article

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

Published in:

Proteins, 2005, v. 58, n. 1, p. 101, doi. 10.1002/prot.20292

By:

Morreale, Antonio;
de la Cruz, Xavier;
Meyer, Tim;
Gelpí, Josep Lluís;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Linear response theory: An alternative to PB and GB methods for the analysis of molecular dynamics trajectories?

Published in:

Proteins, 2004, v. 57, n. 3, p. 458, doi. 10.1002/prot.20169

By:

Morreale, Antonio;
de la Cruz, Xavier;
Meyer, Tim;
Gelpí, Josep Lluís;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

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

Published in:

Proteins, 2001, v. 45, n. 4, p. 428, doi. 10.1002/prot.1159

By:

Gelpí, Josep Lluis;
Kalko, Susana G.;
Barril, Xavier;
Cirera, Jordi;
de la Cruz, Xavier;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

On the reaction mechanism of class Pi glutathione S-transferase.

Published in:

Proteins, 1997, v. 28, n. 4, p. 530, doi. 10.1002/(SICI)1097-0134(199708)28:4<530::AID-PROT7>3.0.CO;2-D

By:

Orozco, Modesto;
Vega, Cristina;
Parraga, Antonio;
García-Sáez, Isabel;
Coll, Miquel;
Walsh, Sinead;
Mantle, Timothy J.;
Luque, F. Javier

Publication type:

Article

Helical preferences of alanine, glycine, and aminoisobutyric homopeptides.

Published in:

Proteins, 1997, v. 28, n. 1, p. 83, doi. 10.1002/(SICI)1097-0134(199705)28:1<83::AID-PROT8>3.0.CO;2-K

By:

Alemán, Carlos;
Roca, Ramón;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

An ab initio strategy for handling induction phenomena in metal ion complexes.

Published in:

Molecular Physics, 2008, v. 106, n. 12/13, p. 1685, doi. 10.1080/00268970802317496

By:

Dehez, Francois;
Archambault, Fabien;
Soteras Gutierrez, Ignacio;
Javier Luque, F.;
Chipot, Christophe

Publication type:

Article

Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich-Ritter Transformation.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 28, p. 6874, doi. 10.1002/anie.201202927

By:

Preciado, Sara;
Vicente-García, Esther;
Llabrés, Salomé;
Luque, F. Javier;
Lavilla, Rodolfo

Publication type:

Article

Parametrization of the GMIPp for the study of stacking interactions.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 9, p. 937, doi. 10.1002/(SICI)1096-987X(19990715)20:9<937::AID-JCC5>3.0.CO;2-W

By:

Hernández, Begoña;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Monte Carlo-MST: New strategy for representation of solvent configurational space in solution.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 7, p. 665, doi. 10.1002/(SICI)1096-987X(199905)20:7<665::AID-JCC2>3.0.CO;2-W

By:

Colominas, Carles;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 866, doi. 10.1002/(SICI)1096-987X(199806)19:8<866::AID-JCC6>3.0.CO;2-N

By:

Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Suitability of density functional methods for calculation of electrostatic properties.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 980, doi. 10.1002/(SICI)1096-987X(199706)18:8<980::AID-JCC2>3.0.CO;2-M

By:

Soliva, Robert;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 24, p. 15502, doi. 10.3390/ijms232415502

By:

Morgillo, Carmine Marco;
Lupia, Antonio;
Deplano, Alessandro;
Pirone, Luciano;
Fiorillo, Bianca;
Pedone, Emilia;
Luque, F. Javier;
Onnis, Valentina;
Moraca, Federica;
Catalanotti, Bruno

Publication type:

Article

Molecular simulation methods in drug discovery: a prospective outlook.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 81, doi. 10.1007/s10822-011-9506-1

By:

Barril, Xavier;
Javier Luque, F.

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 281, doi. 10.1007/s10822-010-9331-y

By:

Soteras, Ignacio;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 6, p. 401, doi. 10.1007/s10822-005-7928-3

By:

Muñoz-Muriedas, Jordi;
Perspicace, Samantha;
Bech, Nuria;
Guccione, Salvatore;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Tautomeric conjugate acids of 2-aminopyrroles: effect of substituents, solvation and cosolute.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 223, doi. 10.1007/s00214-003-0508-5

By:

Fradera, Xavier;
de Rosa, Michael;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

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

Published in:

2017

By:

Di Pietro, Ornella;
Juárez-Jiménez, Jordi;
Muñoz-Torrero, Diego;
Laughton, Charles A.;
Luque, F. Javier

Publication type:

Correction Notice

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

Published in:

PLoS ONE, 2017, v. 12, n. 5, p. 1, doi. 10.1371/journal.pone.0177683

By:

Di Pietro, Ornella;
Juárez-Jiménez, Jordi;
Muñoz-Torrero, Diego;
Laughton, Charles A.;
Luque, F. Javier

Publication type:

Article

Origin of the Base-Dependent Facial Selectivity in Annulation Reactions of Nazarov-Type Reagents with Unsaturated Indolo[2,3-a]quinolizidine Lactams.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 27, p. 3969, doi. 10.1002/ejoc.201700610

By:

Estarellas, Carolina;
Arioli, Federica;
Pérez, Maria;
Are, Celeste;
Hevia, David;
Molins, Elies;
Luque, F. Javier;
Bosch, Joan;
Amat, Mercedes

Publication type:

Article

On the Binding of Congo Red to Amyloid Fibrils.

Published in:

Angewandte Chemie International Edition, 2020, v. 59, n. 21, p. 8104, doi. 10.1002/anie.201916630

By:

Espargaró, Alba;
Llabrés, Salomé;
Saupe, Sven J.;
Curutchet, Carles;
Luque, F. Javier;
Sabaté, Raimon

Publication type:

Article

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

Published in:

Protein Science: A Publication of the Protein Society, 2006, v. 15, n. 11, p. 2525, doi. 10.1110/ps.062406706

By:

Talavera, David;
Morreale, Antonio;
Meyer, Tim;
Hospital, Adam;
Ferrer-Costa, Carles;
Gelpi, Josep Lluis;
de la Cruz, Xavier;
Soliva, Robert;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Cover Feature: Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations (ChemPhysChem 19/2019).

Published in:

ChemPhysChem, 2019, v. 20, n. 19, p. 2401, doi. 10.1002/cphc.201900889

By:

Bringas, Mauro;
Lombardi, Leandro E.;
Luque, F. Javier;
Estrin, Darío A.;
Capece, Luciana

Publication type:

Article

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

Published in:

ChemPhysChem, 2019, v. 20, n. 19, p. 2451, doi. 10.1002/cphc.201900589

By:

Bringas, Mauro;
Lombardi, Leandro E.;
Luque, F. Javier;
Estrin, Darío A.;
Capece, Luciana

Publication type:

Article

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

Published in:

Bioinformatics, 2011, v. 27, n. 23, p. 3276, doi. 10.1093/bioinformatics/btr550

By:

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

Publication type:

Article

Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight.

Published in:

Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-54970-w

By:

Gianquinto, Eleonora;
Moscetti, Ilaria;
De Bei, Omar;
Campanini, Barbara;
Marchetti, Marialaura;
Luque, F. Javier;
Cannistraro, Salvatore;
Ronda, Luca;
Bizzarri, Anna Rita;
Spyrakis, Francesca;
Bettati, Stefano

Publication type:

Article

Misincorporation of 2′-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations.

Published in:

Nucleic Acids Research, 2000, v. 28, n. 24, p. 4873, doi. 10.1093/nar/28.24.4873

By:

Hernández, Begoña;
Soliva, Robert;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

DNA-triplex stabilizing properties of 8-aminoguanine.

Published in:

Nucleic Acids Research, 2000, v. 28, n. 22, p. 4531, doi. 10.1093/nar/28.22.4531

By:

Soliva, Robert;
Güimil García, Ramón;
Blas, J. Ramón;
Eritja, Ramon;
Asensio, Juan Luis;
González, Carlos;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Can G‐C Hoogsteen‐wobble pairs contribute to the stability of d(G·C‐C) triplexes?

Published in:

Nucleic Acids Research, 1999, v. 27, n. 11, p. 2248, doi. 10.1093/nar/27.11.2248

By:

Soliva, Robert;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Toward accurate relative energy predictions of the bioactive conformation of drugs.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 4, p. 601, doi. 10.1002/jcc.21087

By:

BUTLER, KEITH T.;
LUQUE, F. JAVIER;
BARRIL, XAVIER

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 578, doi. 10.1002/jcc.20814

By:

Forti, Flavio;
Barril, Xavier;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1769, doi. 10.1002/jcc.20480

By:

Curutchet, Carles;
Orozco, Modesto;
Luque, F. Javier;
Mennucci, Benedetta;
Tomasi, Jacopo

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1610

By:

Antonio Morreale;
Josep Lluis Gelpí;
F. Javier Luque

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1263

By:

Carles Curutchet;
Josep María Bofill;
Begoña Hernández;
Modesto Orozco;
F. Javier Luque

Publication type:

Article

Electrostatic component of solvation: Comparison of SCRF continuum models.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 284, doi. 10.1002/jcc.10143

By:

Curutchet, Carles;
Cramer, Christopher J.;
Truhlar, Donald G.;
Ruiz-López;, Manuel F.;
Rinaldi, Daniel;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 1, p. 32, doi. 10.1002/jcc.10155

By:

Curutchet, C.;
Salichs, A.;
Barril, X.;
Orozco, Modesto;
Javier Luque, F.

Publication type:

Article

Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 554, doi. 10.1002/jcc.10055

By:

Muñoz, J.;
Barril, X.;
Hernández, B.;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Solvation in octanol: parametrization of the continuum MST model.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 11, p. 1180, doi. 10.1002/jcc.1076

By:

Curutchet, Carles;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case.

Published in:

Proteins, 2010, v. 78, n. 4, p. 962, doi. 10.1002/prot.22620

By:

Boechi, Leonardo;
Mañez, Pau Arroyo;
Luque, F. Javier;
Marti, Marcelo A.;
Estrin, Dario A.

Publication type:

Article

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O.

Published in:

Proteins, 2008, v. 73, n. 2, p. 372, doi. 10.1002/prot.22072

By:

Boechi, Leonardo;
Martí, Marcelo A.;
Milani, Mario;
Bolognesi, Martino;
Luque, F. Javier;
Estrin, Darío A.

Publication type:

Article