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2004
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
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
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
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
Barril, X, Morley SD.  2005.  Unveiling the full potential of flexible receptor docking using multiple crystallographic structures. Journal of medicinal chemistry. 48(13):4432-4443. 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
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
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
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
Camps, P, Gomez E, Munoz-Torrero D, Badia A, Clos M V, Curutchet C, Munoz-Muriedas J, Luque FJ.  2006.  Binding of 13-amidohuprines to acetylcholinesterase: Exploring the ligand-induced conformational change of the Gly117-Gly118 peptide bond in the oxyanion hole. Journal of Medicinal Chemistry. 49(23):6833-6840. 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
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
Barril, X, Beswick MC, Collier A, Drysdale MJ, Dymock BW, Fink A, Grant K, Howes R, Jordan AM, Massey A et al..  2006.  4-Amino derivatives of the Hsp90 inhibitor CCT018159. Bioorganic & medicinal chemistry letters. 16(9):2543-2548. 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
Bidon-Chanal, A, Marti MA, Crespo A, Milani M, Orozco M, Bolognesi M, Luque FJ, Estrin DA.  2006.  Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N. Proteins. 64(2):457-464. Abstract
Barril, X, Soliva R.  2006.  Molecular modelling. Molecular bioSystems. 2(12):660-681.
2007
Soteras, I, Curutchet C, Bidon-Chanal A, Dehez F, Angyan JG, Orozco M, Chipot C, Luque FJ.  2007.  Derivation of distributed models of atomic polarizability for molecular Simulations. Journal of Chemical Theory and Computation. 3(6):1901-1913. Abstract
Blas, JR, Lopez-Bes JM, Marquez M, Sessler JL, Luque FJ, Orozco M.  2007.  Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution. Chemistry (Weinheim an der Bergstrasse, Germany). 13(4):1108-1116. Abstract
Munoz-Muriedas, J, Barril X, Lopez JM, Orozco M, Luque FJ.  2007.  A hydrophobic similarity analysis of solvation effects on nucleic acid bases. Journal of molecular modeling. 13(2):357-365. Abstract
Sharp, SY, Prodromou C, Boxall K, Powers MV, Holmes JL, Box G, Matthews TP, Cheung KM, Kalusa A, James K et al..  2007.  Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues. Molecular cancer therapeutics. 6(4):1198-1211. Abstract
Bidon-Chanal, A, Marti MA, Estrin DA, Luque FJ.  2007.  Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis. Journal of the American Chemical Society. 129(21):6782-6788. Abstract
2008
Curutchet, C, Mennucci B, Scholes GD, Beljonne D.  2008.  Does forster theory predict the rate of electronic energy transfer for a model dyad at low temperature? Journal of Physical Chemistry B. 112(12):3759-3766. Abstract
Marti, MA, Capece L, Bidon-Chanal A, Crespo A, Guallar V, Luque FJ, Estrin DA.  2008.  Nitric oxide reactivity with globins as investigated through computer simulation. Methods in enzymology. 437:477-498. Abstract
Brough, PA, Aherne W, Barril X, Borgognoni J, Boxall K, Cansfield JE, Cheung KM, Collins I, Davies NG, Drysdale MJ et al..  2008.  4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer. Journal of medicinal chemistry. 51(2):196-218. Abstract