Publications

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2009
Vánzquez-Mayagoita, A. et al. 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. et al. 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. et al. 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. et al. 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. et al. Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors. ChemMedChem 4, 866-76 (2009).
Perez, D. I. et al. Thienylhalomethylketones: irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools. (2009).
Perez, D. I. et al. Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools. Bioorganic & medicinal chemistry 17, 6914-25 (2009).
Faustino, I. et al. 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. et al. 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. et al. 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. et al. Nitric oxide reactivity with globins as investigated through computer simulation. Methods in enzymology 437, 477-98 (2008).
Soteras, I. et al. 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. (Solvation Effects on Molecules and Biomolecules, 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. et al. 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. et al. 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. et al. Essential Dyanmics: A Tool for Efficient Trajectory Compression and Management. (2006).
Blas, J. R. et al. Exploring the dynamics of Calix[4]pyrrole: The effect of solvent and fluorine substitution. (2006).
Talavera, D. et al. 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. et al. 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. et al. Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. (2006).
Sponer, J. et al. Nature of base stacking. Reference quantum chemical stacking energies in ten unique B-DNA base pair steps. (2006).
Soteras, I. et al. 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. et al. 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. et al. 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. et al. 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. et al. 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. et al. 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. et al. 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. et al. 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>