Works matching AU Luque, F. Javier
Results: 94
On the Binding of Congo Red to Amyloid Fibrils.
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- Angewandte Chemie, 2020, v. 132, n. 21, p. 8181, doi. 10.1002/ange.201916630
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- Article
Cover Feature: Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations (ChemPhysChem 19/2019).
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- ChemPhysChem, 2019, v. 20, n. 19, p. 2401, doi. 10.1002/cphc.201900889
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- Article
Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations.
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- ChemPhysChem, 2019, v. 20, n. 19, p. 2451, doi. 10.1002/cphc.201900589
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- Article
Solvation enthalpies of neutral solutes in water and octanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 11, doi. 10.1007/s00214-009-0534-z
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- Article
Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 124, doi. 10.1007/s00214-005-0652-1
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- Article
Tautomeric conjugate acids of 2-aminopyrroles: effect of substituents, solvation and cosolute.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 223, doi. 10.1007/s00214-003-0508-5
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- Article
Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight.
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-54970-w
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- Article
An ab initio strategy for handling induction phenomena in metal ion complexes.
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- Molecular Physics, 2008, v. 106, n. 12/13, p. 1685, doi. 10.1080/00268970802317496
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- Article
Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich-Ritter Transformation.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 28, p. 6874, doi. 10.1002/anie.201202927
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- Article
On the relevance of query definition in the performance of 3D ligand-based virtual screening.
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- Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-024-00561-5
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- Article
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 803, doi. 10.1007/s10822-021-00394-6
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- Article
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 443, doi. 10.1007/s10822-019-00262-4
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- Article
Interaction of the N-(3-Methylpyridin-2-yl)amide Derivatives of Flurbiprofen and Ibuprofen with FAAH: Enantiomeric Selectivity and Binding Mode.
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- PLoS ONE, 2015, v. 10, n. 10, p. 1, doi. 10.1371/journal.pone.0142711
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- Article
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding.
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- Journal of Molecular Modeling, 2016, v. 22, n. 6, p. 1, doi. 10.1007/s00894-016-2991-3
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- Article
Origin of the Base-Dependent Facial Selectivity in Annulation Reactions of Nazarov-Type Reagents with Unsaturated Indolo[2,3-a]quinolizidine Lactams.
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- European Journal of Organic Chemistry, 2017, v. 2017, n. 27, p. 3969, doi. 10.1002/ejoc.201700610
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- 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
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- Article
Polarization effects in molecular interactions.
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- WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 844, doi. 10.1002/wcms.32
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- Article
Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.
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- PLoS ONE, 2017, v. 12, n. 5, p. 1, doi. 10.1371/journal.pone.0177683
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- Article
Novel Huprine Derivatives with Inhibitory Activity toward β-Amyloid Aggregation and Formation as Disease-Modifying Anti-Alzheimer Drug Candidates.
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- ChemMedChem, 2010, v. 5, n. 11, p. 1855, doi. 10.1002/cmdc.201000322
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- Article
Synthesis, Structural Analysis, and Biological Evaluation of Thioxoquinazoline Derivatives as Phosphodiesterase 7 Inhibitors.
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- ChemMedChem, 2009, v. 4, n. 5, p. 866, doi. 10.1002/cmdc.200900043
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- Article
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields.
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- Journal of Computational Chemistry, 2015, v. 36, n. 25, p. 1874, doi. 10.1002/jcc.24012
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- Article
Toward accurate relative energy predictions of the bioactive conformation of drugs.
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- Journal of Computational Chemistry, 2009, v. 30, n. 4, p. 601, doi. 10.1002/jcc.21087
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- Article
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian.
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- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 578, doi. 10.1002/jcc.20814
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- Article
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1769, doi. 10.1002/jcc.20480
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- Article
Continuum and discrete calculation of fractional contributions to solvation free energy.
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- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1610
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- Article
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 24, p. 15502, doi. 10.3390/ijms232415502
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- Article
Synthesis, Stability, and Antidiabetic Activity Evaluation of (−)-Epigallocatechin Gallate (EGCG) Palmitate Derived from Natural Tea Polyphenols.
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- Molecules, 2021, v. 26, n. 2, p. 393, doi. 10.3390/molecules26020393
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- Article
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.
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- Molecules, 2020, v. 25, n. 20, p. 4723, doi. 10.3390/molecules25204723
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- Article
A Prospective Repurposing of Dantrolene as a Multitarget Agent for Alzheimer's Disease.
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- Molecules, 2019, v. 24, n. 23, p. 4298, doi. 10.3390/molecules24234298
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- Article
A Novel Prodrug Approach for Central Nervous System-Selective Estrogen Therapy.
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- Molecules, 2019, v. 24, n. 22, p. 4197, doi. 10.3390/molecules24224197
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- Article
Towards the Development of an In vivo Chemical Probe for Cyclin G Associated Kinase (GAK).
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- Molecules, 2019, v. 24, n. 22, p. 4016, doi. 10.3390/molecules24224016
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- Article
New Hydrazinothiazole Derivatives of Usnic Acid as Potent Tdp1 Inhibitors.
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- Molecules, 2019, v. 24, n. 20, p. 3711, doi. 10.3390/molecules24203711
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- Article
Comparative Study of Aryl O-, C-, and S-Mannopyranosides as Potential Adhesion Inhibitors toward Uropathogenic E. coli FimH.
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- Molecules, 2019, v. 24, n. 19, p. 3566, doi. 10.3390/molecules24193566
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- Article
Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase through Target-Focused Modelling.
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- Molecules, 2019, v. 24, n. 17, p. 3125, doi. 10.3390/molecules24173125
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- Article
SAR by Space: Enriching Hit Sets from the Chemical Space.
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- Molecules, 2019, v. 24, n. 17, p. 3096, doi. 10.3390/molecules24173096
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- Article
How Size Matters: Diversity for Fragment Library Design.
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- Molecules, 2019, v. 24, n. 15, p. 2838, doi. 10.3390/molecules24152838
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- Article
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–5.
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- Molecules, 2019, v. 24, n. 13, p. 2415, doi. 10.3390/molecules24132415
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- Article
Structural and Conformational Studies on Carboxamides of 5,6-Diaminouracils—Precursors of Biologically Active Xanthine Derivatives.
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- Molecules, 2019, v. 24, n. 11, p. 2168, doi. 10.3390/molecules24112168
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- Article
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–4.
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- 2019
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- Publication type:
- Editorial
Frontiers in Computational Chemistry for Drug Discovery.
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- Molecules, 2018, v. 23, n. 11, p. 2872, doi. 10.3390/molecules23112872
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- Article
Evolution of In Silico Strategies for Protein-Protein Interaction Drug Discovery.
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- Molecules, 2018, v. 23, n. 8, p. 1963, doi. 10.3390/molecules23081963
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- Publication type:
- Article
Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HT2BR Ligands.
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- Molecules, 2018, v. 23, n. 5, p. 1137, doi. 10.3390/molecules23051137
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- Article
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-2.
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- Molecules, 2018, v. 23, n. 1, p. 65, doi. 10.3390/molecules23010065
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- Article
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes.
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- 2017
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- Abstract
Towards a molecular dynamics consensus view of B-DNA flexibility.
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- Nucleic Acids Research, 2008, v. 36, n. 7, p. 2379, doi. 10.1093/nar/gkn082
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- Article
Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations.
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- Nucleic Acids Research, 2005, v. 33, n. 19, p. 6214, doi. 10.1093/nar/gki916
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- Article
The relative flexibility of B-DNA and A-RNA duplexes: database analysis.
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- Nucleic Acids Research, 2004, v. 32, n. 20, p. 6144, doi. 10.1093/nar/gkh954
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- Article
The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine.
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- Nucleic Acids Research, 2001, v. 29, n. 12, p. 2522, doi. 10.1093/nar/29.12.2522
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- Article
Misincorporation of 2′-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations.
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- Nucleic Acids Research, 2000, v. 28, n. 24, p. 4873, doi. 10.1093/nar/28.24.4873
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- Article
DNA-triplex stabilizing properties of 8-aminoguanine.
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- Nucleic Acids Research, 2000, v. 28, n. 22, p. 4531, doi. 10.1093/nar/28.22.4531
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- Article