Search Results - "Luque, F. J."

Vein graphite deposits: geological settings, origin, and economic significance by Luque, F. J., Huizenga, J-M., Crespo-Feo, E., Wada, H., Ortega, L., Barrenechea, J. F.

“…Graphite deposits result from the metamorphism of sedimentary rocks rich in carbonaceous matter or from precipitation from carbon-bearing fluids (or melts)…”
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Donepezil–tacrine hybrid related derivatives as new dual binding site inhibitors of AChE by Alonso, D., Dorronsoro, I., Rubio, L., Muñoz, P., García-Palomero, E., Del Monte, M., Bidon-Chanal, A., Orozco, M., Luque, F.J., Castro, A., Medina, M., Martínez, A.

“…A new series of donepezil–tacrine hybrid related derivatives have been synthesised as dual acetylcholinesterase inhibitors that are able to bind simultaneously…”
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Water resources management in southern Europe: Clues for a research and innovation based regional hypercluster by Martins, G., Brito, A.G., Nogueira, R., Ureña, M., Fernández, D., Luque, F.J., Alcácer, C.

“…European countries are facing increasing pressures on their water resources despite stringent regulations and systematic efforts on environmental protection…”
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Graphite morphologies from the Borrowdale deposit (NW England, UK): Raman and SIMS data by Barrenechea, J. F., Luque, F. J., Millward, D., Ortega, L., Beyssac, O., Rodas, M.

“…Graphite in the Borrowdale (Cumbria, UK) deposit occurs as large masses within mineralized pipe-like bodies, in late graphite–chlorite veins, and disseminated…”
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Hydrogen Bond versus Anti-Hydrogen Bond:  A Comparative Analysis Based on the Electron Density Topology by Cubero, E, Orozco, M, Hobza, P, Luque, F. J

“…The theory of atoms in molecules is used to examine the nature of anti-hydrogen bond (anti-H bond) interaction. Contrary to what is found in normal hydrogen…”
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3D Structure of Torpedo californica Acetylcholinesterase Complexed with Huprine X at 2.1 Å Resolution:  Kinetic and Molecular Dynamic Correlates by Dvir, H, Wong, D. M, Harel, M, Barril, X, Orozco, M, Luque, F. J, Muñoz-Torrero, D, Camps, P, Rosenberry, T. L, Silman, I, Sussman, J. L

“…Huprine X is a novel acetylcholinesterase (AChE) inhibitor, with one of the highest affinities reported for a reversible inhibitor. It is a synthetic hybrid…”
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Key factors controlling massive graphite deposition in volcanic settings; an example of a self-organized critical system by Luque, F. J, Ortega, L, Barrenechea, J. F, Huizenga, J. M, Millward, D

“…Massive graphite deposition resulting in volumetrically large occurrences in volcanic environments is usually hindered by the low carbon contents of magmas and…”
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Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries by Torres, A., Luque, F. J., Tortajada, J., Arroyo-de Dompablo, M. E.

“…Rechargeable lithium-ion batteries dominate the consumer electronics and electric vehicle markets. However, concerns on Li availability have prompted the…”
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Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2‘-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra by Forés, Marta, Duran, Miquel, Solà, Miquel, Orozco, Modesto, Luque, F. J

“…The effect of the solvent on the ground state free energy differences of three enol conformers of 2-(2‘-hydroxyphenyl)benzimidazole and its keto tautomer has…”
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A Topological Analysis of Electron Density in Cation−π Complexes by Cubero, E, Orozco, M, Luque, F. J

“…A topological analysis of the electron density in cation−π complexes is presented. Calculations are performed for complexes involving the interaction of the…”
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Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR by Ginex, Tiziana, Muñoz-Muriedas, Jordi, Herrero, Enric, Gibert, Enric, Cozzini, Pietro, Luque, F. J.

“…Since the development of structure–activity relationships about 50 years ago, 3D‐QSAR methods belong to the most refined ligand‐based in silico techniques for…”
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Microstructure and mineralogy of lightweight aggregates produced from washing aggregate sludge, fly ash and used motor oil by González-Corrochano, B., Alonso-Azcárate, J., Rodas, M., Luque, F.J., Barrenechea, J.F.

“…The microstructures and mineralogical compositions of lightweight aggregates (LWAs) manufactured with washing aggregate sludge (WS), fly ash (FA) and used…”
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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 by Camps, Pelayo, El Achab, Rachid, Görbig, Diana Marina, Morral, Jordi, Muñoz-Torrero, Diego, Badia, Albert, Baños, Josep Eladi, Vivas, Nuria María, Barril, Xavier, Orozco, Modesto, Luque, Francisco Javier

“…Eleven new 12-amino-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline derivatives [tacrine (THA)−huperzine A hybrids, rac-21−31] have been synthesized as…”
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Salt bridge interactions: Stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins by Barril, X., Alemán, C., Orozco, M., Luque, F.J.

“…A theoretical study on the stability of the salt bridges in the gas phase, in solution, and in the interior of proteins is presented. The study is mainly…”
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Synthesis, in Vitro Pharmacology, and Molecular Modeling of syn-Huprines as Acetylcholinesterase Inhibitors by Camps, Pelayo, Gómez, Elena, Muñoz-Torrero, Diego, Badia, Albert, Vivas, Nuria María, Barril, Xavier, Orozco, Modesto, Luque, Francisco Javier

“…Two 12-amino-6,7,8,11-tetrahydro-7,11-methanocycloocta[b]quinoline derivatives [9-Me(Et)] (syn-huprines) have been obtained by condensation of known…”
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Calibration of the Quantum/Classical Hamiltonian in Semiempirical QM/MM AM1 and PM3 Methods by Luque, F. J., Reuter, N., Cartier, A., Ruiz-López, M. F.

“…We report a theoretical study on the calibration of the semiempirical quantum mechanical/molecular mechanical (QM/MM) Hamiltonian for the interaction of a…”
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Theoretical Study of the Tautomerism and Protonation of 7-Aminopyrazolopyrimidine in the Gas Phase and in Aqueous Solution by Orozco, Modesto, Luque, F. J

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Theoretical Studies of d(A:T)-Based Parallel-Stranded DNA Duplexes by Cubero, Elena, Luque, F. Javier, Orozco, Modesto

“…Poly d(A:T) parallel-stranded DNA duplexes based on the Hoogsteen and reverse Watson−Crick hydrogen bond pairing are studied by means of extensive molecular…”
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Targets and tools: recent advances in the development of anti-HCV nucleic acids by Romero-López, C, Sánchez-Luque, F J, Berzal-Herranz, A

“…Hepatitis C virus (HCV), the major etiological agent of transfusion-associated non-A, non-B hepatitis, is a severe health problem affecting up to 3% of the…”
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Theoretical study of N-methylacetamide in vacuum and aqueous solution: implications for the peptide bond isomerization by Luque, F. J, Orozco, Modesto

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