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2006
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
Howes, R, Barril X, Dymock BW, Grant K, Northfield CJ, Robertson AG, Surgenor A, Wayne J, Wright L, James K et al..  2006.  A fluorescence polarization assay for inhibitors of Hsp90. Analytical Biochemistry. 350(2):202-213. 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
2005
Barril, X, Brough P, Drysdale M, Hubbard RE, Massey A, Surgenor A, Wright L.  2005.  Structure-based discovery of a new class of Hsp90 inhibitors. Bioorganic & medicinal chemistry letters. 15(23):5187-5191. Abstract
Brough, PA, Barril X, Beswick M, Dymock BW, Drysdale MJ, Wright L, Grant K, Massey A, Surgenor A, Workman P.  2005.  3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone. Bioorganic & medicinal chemistry letters. 15(23):5197-5201. 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
Dymock, BW, Barril X, Brough PA, Cansfield JE, Massey A, McDonald E, Hubbard RE, Surgenor A, Roughley SD, Webb P et al..  2005.  Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. Journal of medicinal chemistry. 48(13):4212-4215. 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
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
2004
Baurin, N, Aboul-Ela F, Barril X, Davis B, Drysdale M, Dymock B, Finch H, Fromont C, Richardson C, Simmonite H et al..  2004.  Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets. Journal of chemical information and computer sciences. 44(6):2157-2166. Abstract
Wright, L, Barril X, Dymock B, Sheridan L, Surgenor A, Beswick M, Drysdale M, Collier A, Massey A, Davies N et al..  2004.  Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chemistry & biology. 11(6):775-785. Abstract
Dymock, B, Barril X, Beswick M, Collier A, Davies N, Drysdale M, Fink A, Fromont C, Hubbard RE, Massey A et al..  2004.  Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures. Bioorganic & medicinal chemistry letters. 14(2):325-328. Abstract
2003
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
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
Soliva, R, Almansa C, Kalko SG, Luque FJ, Orozco M.  2003.  Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site? Journal of medicinal chemistry. 46(8):1372-1382. Abstract
Luque, FJ, Curutchet C, Munoz-Muriedas J, Bidon-Chanal A, Soteras I, Morreale A, Gelpi JL, Orozco M.  2003.  Continuum solvation models: Dissecting the free energy of solvation. Physical Chemistry Chemical Physics. 5(18):3827-3836. Abstract
Curutchet, C, Salichs A, Barril X, Orozco M, Luque FJ.  2003.  Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. Journal of Computational Chemistry. 24(1):32-45. Abstract
2002
Blas, JR, Marquez M, Sessler JL, Luque FJ, Orozco M.  2002.  Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces. Journal of the American Chemical Society. 124(43):12796-12805. Abstract
Salichs, A, Lopez M, Segarra V, Orozco M, Luque FJ.  2002.  Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. Journal of computer-aided molecular design. 16(8-9):569-583. Abstract
Fradera, X, Cruz D LX, Silva CH, Gelpi JL, Luque FJ, Orozco M.  2002.  Ligand-induced changes in the binding sites of proteins. Bioinformatics (Oxford, England). 18(7):939-948. Abstract
Dvir, H, Wong DM, Harel M, Barril X, Orozco M, Luque FJ, Munoz-Torrero D, Camps P, Rosenberry TL, Silman I et al..  2002.  3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates. Biochemistry. 41(9):2970-2981. Abstract
2000
Hernandez, B, Soliva R, Luque FJ, Orozco M.  2000.  Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations. Nucleic acids research. 28(24):4873-4883. Abstract
Soliva, R, Garcia GR, Blas JR, Eritja R, Asensio JL, Gonzalez C, Luque FJ, Orozco M.  2000.  DNA-triplex stabilizing properties of 8-aminoguanine. Nucleic acids research. 28(22):4531-4539. Abstract
1999
Soliva, R, Luque FJ, Alhambra C, Orozco M.  1999.  Role of sugar re-puckering in the transition of A and B forms of DNA in solution. A molecular dynamics study. Journal of Biomolecular Structure & Dynamics. 17(1):89-99. Abstract
Soliva, R, Luque FJ, Orozco M.  1999.  Can G-C Hoogsteen-wobble pairs contribute to the stability of d(G. C-C) triplexes? Nucleic acids research. 27(11):2248-2255. Abstract