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2011

Pérez, A., Luque, F.J. & Orozco, M. Frontiers in Molecular Dynamics Simulations of DNA. Accounts of chemical research (2011).doi:10.1021/ar2001217

Luque, F.J., Dehez,, Chipot, C. & Orozco, M. Polarization effects in molecular interactions. (2011).at <http://onlinelibrary.wiley.com/doi/10.1002/wcms.32/abstract>

Blas, J.R., Huertas, O., Tabares, C., Sumpter, B.G., Fuentes-Cabrera, M., Orozco, M., Ordejón, P. & Luque, F.J. Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases. The journal of physical chemistry. A 115, 11344-54 (2011).

2010

Soteras, I., Orozco, M. & Luque, F.J. Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies. (2010).at <http://www.springerlink.com/content/t04014112597w443/>

2009

Vánzquez-Mayagoita, A., Huertas, O., Brancolini, G., Sumpter, B.G., Orozco, M., Luque, F.J., Felici, Rdi & Fuentes-Cabrera, M. Ab initio study of structural, tautomeric, pairing and electronic properties of seleno-derivatives of thymine. (2009).at <http://pubs.acs.org/doi/abs/10.1021/jp9057077>

Vázquez-Mayagoitia, A., Huertas, O., Fuentes-Cabrera, M., Sumpter, B.G., Orozco, M. & Luque, F.J. Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. (2009).at <http://pubs.acs.org/doi/abs/10.1021/jp9057077>

Noy, A., Soteras, I., Luque, F.J. & Orozco, M. The impact of monovalent ion force-field model in nucleic acids simulations. (2009).at <http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b912067j>

Klamt, A., Mennucci, B., Tomasi, J., Barone, V., Curutchet, C., Orozco, M. & Luque, F.J. On the performance of continuum solvation methods. A comment on Universal Approaches to Solvation Modeling. (2009).at <http://pubs.acs.org/doi/abs/10.1021/ar800187p>

Soteras, I., Forti, F., Orozco, M. & Luque, F.J. Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies. (2009).at <http://pubs.acs.org/doi/abs/10.1021/jp903514u>

Lama, A., Pawaria, S., Bidon-Chanal, A., Anand, A., Gelpí, J.L., Arya, S., Martí, M., Estrin, D.A., Luque, F.J. & Dikshit, K.L. Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis. The Journal of biological chemistry 284, 14457-68 (2009).

Bidon-Chanal, A., Huertas, O., Orozco, M. & Luque, F.J. Solvation enthalpies of neutral solutes in water and octanol. (2009).at <http://www.springerlink.com/content/wx2k5l0h850x8n60/>

Castaño, T., Wang, H., Campillo, N.E., Ballester, S., González-García, C., Hernández, J., Pérez, C., Cuenca, J., Pérez-Castillo, A., Martínez, A., Huertas, O., Gelpí, J.L., Luque, F.J., Ke, H. & Gil, C. Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors. ChemMedChem 4, 866-76 (2009).

Perez, D.I., Conde, S., Pérez, C., Gil, C., Simon, D., Wandosell, F., Moreno, F.J., Gelpí, J.L., Luque, F.J. & Martínez, A. Thienylhalomethylketones: irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools. (2009).

Perez, D.I., Conde, S., Pérez, C., Gil, C., Simon, D., Wandosell, F., Moreno, F.J., Gelpí, J.L., Luque, F.J. & Martínez, A. Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools. Bioorganic & medicinal chemistry 17, 6914-25 (2009).

Faustino, I., Aviñó, A., Marchán, I., Luque, F.J., Eritja, R. & Orozco, M. Unique Tautomeric and Recognition Properties of Thioketothymines?. (2009).at <http://pubs.acs.org/doi/abs/10.1021/ja904880y>

2008

Forti, F., Barril, X., Luque, F.J. & Orozco, M. Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. (2008).at <http://www.ncbi.nlm.nih.gov/pubmed/17705247>

Svozil, D., Marchán, I., Pérez, A., Cheatham, T.E., Forti, F., Luque, F.J., Orozco, M. & Sponer, J. Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids. (2008).at <http://pubs.acs.org/doi/abs/10.1021/jp801245h>

Soteras, I., Chipot, C., Orozco, M. & Luque, F.J. Induction effects in metal cation-benzene complexes. (2008).at <http://dx.doi.org/10.1039/b719461g>

Martí, M.A., Bidon-Chanal, A., Crespo, A., Yeh, S.-R., Guallar, V., Luque, F.J. & Estrin, D.A. Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society 130, 1688-93 (2008).

Marti, M.A., Capece, L., Bidon-Chanal, A., Crespo, A., Guallar, V., Luque, F.J. & Estrin, D.A. Nitric oxide reactivity with globins as investigated through computer simulation. Methods in enzymology 437, 477-98 (2008).

Soteras, I., Lozano, O., Escolano, C., Orozco, M., Amat, M., Bosch, J. & Luque, F.J. Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams. (2008).at <http://pubs.acs.org/doi/abs/10.1021/jo801665k>

Noy, A., Luque, F.J. & Orozco, M. Theoretical Analysis of Antisense Duplexes: Determinants of the RNase H Susceptibility. (2008).at <http://www.ncbi.nlm.nih.gov/pubmed/18298115>

Bidon-Chanal, A., López, J.M., Orozco, M. & Luque, F.J. Thermodynamic analysis of the hydration of neutral solutes. (2008).at <http://www.springerlink.com/content/vt224rr678484723/>

Pérez, A., Lankas, F., Luque, F.J. & Orozco, M. Towards a consensus view of B-DNA flexibility. (2008).at <http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2367714/>

2006

Fuentes-Cabrera, M., Lipkowski, P., Huertas, O., Sumpter, B.G., Orozco, M., Luque, F.J., Wells, J.C. & Leszczynski, J. Aromaticity induced changes in the electronic properties of size-expanded DNA bases. The case of xC. (2006).

Huertas, O., Blas, J.R., Soteras, I., Orozco, M. & Luque, F.J. Benzoderivatives of nucleic acid bases as modified DNA building blocks. (2006).

Noy, A., Meyer, T., Rueda, M., Ferrer, C., Valencia, A., Pérez, A., de la Cruz, X., López-Bes, J.M., Luque, F.J. & Orozco, M. Datamining of molecular dynamics trajectories of nucleic acids. (2006).

Curutchet, C., Orozco, M., Luque, F.J., Mennucci, B. & Tomasi, J. Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. (2006).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16917857&query_hl=2&itool=pubmed_DocSum>

Meyer, T., Ferrer-Costa, C., Pérez, A., Rueda, M., Bidon-Chanal, A., Luque, F.J., Laughton, C. & Orozco, M. Essential Dyanmics: A Tool for Efficient Trajectory Compression and Management. (2006).

Blas, J.R., López-Bes, J.M., Márquez, M., Sessler, J.L., Luque, F.J. & Orozco, M. Exploring the dynamics of Calix[4]pyrrole: The effect of solvent and fluorine substitution. (2006).

Talavera, D., Morreale, A., Hospital, A., Ferrer-Costa, C., Gelpí, J.L., de la Cruz, X., Meyer, T., Soliva, R., Luque, F.J. & Orozco, M. A fast method for the determination of fractional contributions to solvation in proteins. (2006).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=17001031&query_hl=9&itool=pubmed_DocSum>

Rueda, M., Luque, F.J. & Orozco, M. G-DNA can maintain its structure in the gas phase. (2006).

Muñoz-Muriedas, J., Barril, X., López, J.M., Orozco, M. & Luque, F.J. A hydrophobic similarity analysis of solvation effects on nucleic acids. (2006).

Bidon-Chanal, A., Martí, M., Crespo, A., Milani, M., Orozco, M., Bolognesi, M., Luque, F.J. & Estrín, D.A. Ligand-induced dynamical regulation of NO conversion in Mycobacterium Tubercolisis truncated-hemoglobin-N. (2006).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16688782&query_hl=1&itool=pubmed_docsum>

Huertas, O., Poater, J., Fuentes-Cabrera, M., Orozco, M., Sola, M. & Luque, F.J. Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. (2006).

Sponer, J., Jurecka, P., Marchán, I., Luque, F.J., Orozco, M. & Hobza, P. Nature of base stacking. Reference quantum chemical stacking energies in ten unique B-DNA base pair steps. (2006).

Soteras, I., Lozano, O., Gomez-Esque, A., Escolano, C., Orozco, M., Amat, M., Bosch, J. & Luque, F.J. On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates. (2006).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16704257&query_hl=2&itool=pubmed_DocSum>

Cubero, E., Luque, F.J. & Orozco, M. Theoretical study of the Hoogsteen<–>Watson-Crick junctions in DNA. (2006).

2005

Pérez, A., Sponer, J., Jurecka, P., Hobza, P., Luque, F.J. & Orozco, M. Are the RNA(A·U) hydrogen bonds stronger than the DNA(A·T) ones?. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=15977281&query_hl=2&itool=pubmed_DocSum>

Muñoz-Ruiz, P., Rubio, L., García-Palomero, E., del Monte-Millán, M., Usán, P., Dorronsoro, I., Bartolini, M., Bidon-Chanal, A., Orozco, M., Luque, F.J., Medina, M. & Martínez, A. Design, Synthesis and Pharmacological Evaluation of Dual Binding Site Acetylcholinesterase Inhibitors: New Disease Modifying Agents for Alzheimer?s Disease. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16279781&query_hl=1&itool=pubmed_DocSum>

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. Donepezil-Tacrine hybrid related derivatives as new dual binding site inhibitors of AchE. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16230018&query_hl=2&itool=pubmed_DocSum>

Muñoz-Muriedas, J., Perspicace, S., Bech, N., Guccione, S., Orozco, M. & Luque, F.J. Molecular Alignment Based on Hydrophobic Similarity as a Tool in Drug Design. (2005).

Curutchet, C., Bidon-Chanal, A., Soteras, I., Orozco, M. & Luque, F.J. MST continuum study of the hydration free energies of monovalent ionic species. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16851394&query_hl=1&itool=pubmed_DocSum>

Rueda, M., Luque, F.J. & Orozco, M. The nature of minor-groove binders-DNA complexes in the gas phase. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=pubmed&cmd=Retrieve&dopt=AbstractPlus&list_uids=16104746&query_hl=2&itool=pubmed_docsum>

Morreale, A., de la Cruz, X., Meyer, T., Gelpí, J.L., Luque, F.J. & Orozco, M. Partition of protein solvation into group contributions from molecular dynamics simulations. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=15517587&query_hl=1&itool=pubmed_DocSum>

Gelpí, J.L., Martínez, A., Alonso, A., Castro, A., Dorronsoro, I., Luque, F.J., Pérez, C. & Moreno, F.J. SAR and 3D-QSAR Studies on thiadiaolidinones (TDZDs) derivatives: Esploration of structural requeriments as glycogen synthase kinase 3 (GSK-3) inhibitors. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=16279768&query_hl=1&itool=pubmed_DocSum>

Crespo, A., Martí, M., Kalko, S.G., Morreale, A., Orozco, M., Gelpí, J.L., Luque, F.J. & Estrín, D.A. Theoretical study of the truncated hemoglobin HbN: Exploring the molecular basis of the NO detoxification mechanism. (2005).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=15783226&query_hl=1&itool=pubmed_DocSum>

2004

Morreale, A., de la Cruz, X., Meyer, T., Gelpí, J.L., Luque, F.J. & Orozco, M. Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?. (2004).at <http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=15382247&query_hl=1&itool=pubmed_DocSum>