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2003
Orozco, M, Perez A, Noy A, Luque FJ.  2003.  Theoretical methods for the simulation of nucleic acids. Chemical Society Reviews. 32(6):350-364. Abstract
Cubero, E, Abrescia NG, Subirana JA, Luque FJ, Orozco M.  2003.  Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex. Journal of the American Chemical Society. 125(47):14603-14612. Abstract
2004
Curutchet, C, Bidon-Chanal A, Orozco M, Luque FJ.  2004.  MST study of group contributions for alkane derivatives: effect of the charge normalization. Chemical Physics Letters. 384(4-6):299-305. Abstract
Munoz-Muriedas, J, Lopez JM, Orozco M, Luque FJ.  2004.  Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease. Current pharmaceutical design. 10(25):3131-3140. Abstract
Blas, JR, Luque FJ, Orozco M.  2004.  Unique tautomeric properties of isoguanine. Journal of the American Chemical Society. 126(1):154-164. Abstract
Marco, JL, de los Rios C, Garcia AG, Villarroya M, Carreiras MC, Martins C, Eleuterio A, Morreale A, Orozco M, Luque FJ.  2004.  Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and modulators of Ca2+ channels and nicotinic receptors. Bioorganic & medicinal chemistry. 12(9):2199-2218. Abstract
Morreale, A, de la Cruz X, Meyer T, Gelpi JL, Luque FJ, Orozco M.  2004.  Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories? Proteins. 57(3):458-467. Abstract
Perez, A, Noy A, Lankas F, Luque FJ, Orozco M.  2004.  The relative flexibility of B-DNA and A-RNA duplexes: database analysis. Nucleic acids research. 32(20):6144-6151. Abstract
2005
Soteras, I, Curutchet C, Bidon-Chanal A, Orozco M, Luque FJ.  2005.  Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations. Journal of Molecular Structure-Theochem. 727(1-3):29-40. Abstract
Curutchet, C, Bidon-Chanal A, Soteras I, Orozco M, Luque FJ.  2005.  MST continuum study of the hydration free energies of monovalent ionic species. Journal of Physical Chemistry B. 109(8):3565-3574. Abstract
Morreale, A, de la Cruz X, Meyer T, Gelpi JL, Luque FJ, Orozco M.  2005.  Partition of protein solvation into group contributions from molecular dynamics simulations. Proteins. 58(1):101-109. Abstract
Crespo, A, Marti MA, Kalko SG, Morreale A, Orozco M, Gelpi JL, Luque FJ, Estrin DA.  2005.  Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. Journal of the American Chemical Society. 127(12):4433-4444. Abstract
Noy, A, Perez A, Marquez M, Luque FJ, Orozco M.  2005.  Structure, recognition properties, and flexibility of the DNA.RNA hybrid. Journal of the American Chemical Society. 127(13):4910-4920. Abstract
Munoz-Muriedas, J, Perspicace S, Bech N, Guccione S, Orozco M, Luque FJ.  2005.  Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient. Journal of computer-aided molecular design. 19(6):401-419. Abstract
Perez, A, Sponer J, Jurecka P, Hobza P, Luque FJ, Orozco M.  2005.  Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066. Abstract
Rueda, M, Luque FJ, Orozco M.  2005.  Nature of minor-groove binders-DNA complexes in the gas phase. Journal of the American Chemical Society. 127(33):11690-11698. Abstract
Munoz-Ruiz, P, Rubio L, Garcia-Palomero E, Dorronsoro I, del Monte-Millan M, Valenzuela R, Usan P, de Austria C, Bartolini M, Andrisano V et al..  2005.  Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease. Journal of medicinal chemistry. 48(23):7223-7233. Abstract
Alonso, D, Dorronsoro I, Rubio L, Munoz P, Garcia-Palomero E, Monte DM, Bidon-Chanal A, Orozco M, Luque FJ, Castro A et al..  2005.  Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE. Bioorganic & medicinal chemistry. 13(24):6588-6597. Abstract
2006
Curutchet, C, Orozco M, Luque FJ, Mennucci B, Tomasi J.  2006.  Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. Journal of Computational Chemistry. 27(15):1769-1780. Abstract
Huertas, O, Blas JR, Soteras I, Orozco M, Luque FJ.  2006.  Benzoderivatives of nucleic acid bases as modified DNA building blocks. The journal of physical chemistry.A. 110(2):510-518. Abstract
Noy, A, Meyer T, Rueda M, Ferrer C, Valencia A, Perez A, de la Cruz X, Lopez-Bes JM, Pouplana R, Fernandez-Recio J et al..  2006.  Data mining of molecular dynamics trajectories of nucleic acids. Journal of Biomolecular Structure & Dynamics. 23(4):447-456. Abstract
Cubero, E, Luque FJ, Orozco M.  2006.  Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA. Biophysical journal. 90(3):1000-1008. Abstract
Sponer, J, Jurecka P, Marchan I, Luque FJ, Orozco M, Hobza P.  2006.  Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry (Weinheim an der Bergstrasse, Germany). 12(10):2854-2865. Abstract
Rueda, M, Luque FJ, Orozco M.  2006.  G-quadruplexes can maintain their structure in the gas phase. Journal of the American Chemical Society. 128(11):3608-3619. Abstract
Soteras, I, Lozano O, Gomez-Esque A, Escolano C, Orozco M, Amat M, Bosch J, Luque FJ.  2006.  On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates. Journal of the American Chemical Society. 128(20):6581-6588. Abstract