F Javier Luque

发表

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

F. J. Luque, Elnaz Aledavood, Gleiciane Moraes, 2019, J. Chem. Inf. Model..

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

Claudio N. Cavasotto, Claudio N Cavasotto, Xavier Barril, 2012, Journal of chemical theory and computation.

Data Mining of Molecular Dynamics Trajectories of Nucleic Acids

F. J. Luque, Modesto Orozco, Carles Ferrer, 2006, Journal of biomolecular structure & dynamics.

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

F. J. Luque, Enric Herrero, Enric Gibert, 2020, Molecules.

Essential Dynamics: A Tool for Efficient Trajectory Compression and Management.

Charles A Laughton, Modesto Orozco, F Javier Luque, 2006, Journal of chemical theory and computation.

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

F. J. Luque, Enric Herrero, Enric Gibert, 2020, J. Chem. Inf. Model..

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

F. J. Luque, Enric Herrero, Enric Gibert, 2018, J. Chem. Inf. Model..

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

F. J. Luque, Modesto Orozco, F Javier Luque, 2005, Journal of medicinal chemistry.

Role of Pre-A Motif in Nitric Oxide Scavenging by Truncated Hemoglobin, HbN, of Mycobacterium tuberculosis*

F. J. Luque, F Javier Luque, Axel Bidon-Chanal, 2009, Journal of Biological Chemistry.

Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis.

F. J. Luque, Federico Gago, F Javier Luque, 2004, Journal of medicinal chemistry.

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

F. J. Luque, Modesto Orozco, F Javier Luque, 2006, Proteins.

Induction effects in metal cation-benzene complexes.

F. J. Luque, Modesto Orozco, F Javier Luque, 2008, Physical chemistry chemical physics : PCCP.

Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids.

Daniel Svozil, F. J. Luque, Modesto Orozco, 2008, The journal of physical chemistry. B.

Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation.

F. J. Luque, Modesto Orozco, Xavier Fradera, 2003, The Journal of organic chemistry.

Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions.

Klaus Schulten, Christophe Chipot, F. J. Luque, 2009, Journal of chemical theory and computation.

Electrostatic Tuning of the Ligand Binding Mechanism by Glu27 in Nitrophorin 7

Alessandro Allegri, Giulio Cerullo, F Javier Luque, 2018, Scientific Reports.

Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex.

F. J. Luque, Modesto Orozco, Nicola G A Abrescia, 2003, Journal of the American Chemical Society.

Frontiers in molecular dynamics simulations of DNA.

F. J. Luque, Modesto Orozco, F Javier Luque, 2012, Accounts of chemical research.

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

F. J. Luque, Modesto Orozco, F Javier Luque, 2005, Journal of the American Chemical Society.

Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds.

F. J. Luque, F Javier Luque, Vincenza Andrisano, 2009, Journal of medicinal chemistry.

Partition of protein solvation into group contributions from molecular dynamics simulations

F. J. Luque, Modesto Orozco, Antonio Morreale, 2004, Proteins.

Ligand migration in Methanosarcina acetivorans protoglobin: effects of ligand binding and dimeric assembly.

F. J. Luque, F Javier Luque, Flavio Forti, 2011, The journal of physical chemistry. B.

Structure, recognition properties, and flexibility of the DNA.RNA hybrid.

F. J. Luque, Modesto Orozco, F Javier Luque, 2005, Journal of the American Chemical Society.

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

F Javier Luque, Leonardo Boechi, Marcelo A Martí, 2008, Proteins.

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

Carmen Almansa, Robert Soliva, F. J. Luque, 2003, Journal of medicinal chemistry.

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

Robert Soliva, F. J. Luque, Modesto Orozco, 2006, Protein science : a publication of the Protein Society.

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

F. J. Luque, Modesto Orozco, Antonio Morreale, 2004, Proteins.

Histidine E7 dynamics modulates ligand exchange between distal pocket and solvent in AHb1 from Arabidopsis thaliana.

F. J. Luque, Pietro Cozzini, Francesca Spyrakis, 2011, The journal of physical chemistry. B.

Synthesis and multitarget biological profiling of a novel family of rhein derivatives as disease-modifying anti-Alzheimer agents.

F. J. Luque, F Javier Luque, Vincenza Andrisano, 2014, Journal of medicinal chemistry.

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

Modesto Orozco, F Javier Luque, Carlos González, 2002, Journal of the American Chemical Society.

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

Charles A Laughton, F. J. Luque, F Javier Luque, 2017, PloS one.

Ab initio study of naphtho-homologated DNA bases.

Modesto Orozco, Miguel Fuentes-Cabrera, F Javier Luque, 2008, The journal of physical chemistry. B.

Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana.

Pietro Cozzini, Francesca Spyrakis, F Javier Luque, 2009, The journal of physical chemistry. B.

The structure and dynamics of DNA in the gas phase.

F. J. Luque, Modesto Orozco, F Javier Luque, 2003, Journal of the American Chemical Society.

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

Pavel Hobza, F. J. Luque, Modesto Orozco, 2005, Chemistry.

Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease.

Xavier Barril, F. J. Luque, F Javier Luque, 2009, Journal of medicinal chemistry.