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2003
Fradera, X, Marquez M, Smith BD, Orozco M, Luque FJ.  2003.  Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. The Journal of organic chemistry. 68(12):4663-4673. Abstract
Rueda, M, Kalko SG, Luque FJ, Orozco M.  2003.  The structure and dynamics of DNA in the gas phase. Journal of the American Chemical Society. 125(26):8007-8014. Abstract
Morreale, A, Gelpi JL, Luque FJ, Orozco M.  2003.  Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of computational chemistry. 24(13):1610-1623. Abstract
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
Martin-Santamaria, S, Munoz-Muriedas J, Luque FJ, Gago F.  2004.  Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. Journal of medicinal chemistry. 47(18):4471-4482. 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
Amat, M, Perez M, Llor N, Escolano C, Luque FJ, Molins E, Bosch J.  2004.  Conjugate additions to phenylglycinol-derived unsaturated delta-lactams. Enantioselective synthesis of uleine alkaloids. The Journal of organic chemistry. 69(25):8681-8693. Abstract
2005
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
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
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
Marco, E, Negri A, Luque FJ, Gago F.  2005.  Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations. Nucleic acids research. 33(19):6214-6224. Abstract
Martinez, A, Alonso M, Castro A, Dorronsoro I, Gelpi JL, Luque FJ, Perez C, Moreno FJ.  2005.  SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors. Journal of medicinal chemistry. 48(23):7103-7112. 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