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1987
Luque, FJ, Illas F, Pouplana R.  1987.  On the mechanism of histamine H2 receptor activation. Molecular pharmacology. 32(4):557-563. Abstract
1988
Orozco, M, Luque FJ.  1988.  POEMS: program for outliers elimination in multidimensional space. Computer applications in the biosciences : CABIOS. 4(3):381-385. Abstract
1989
Luque, FJ, Illas F, Pouplana R.  1989.  Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods. Progress in clinical and biological research. 291:373-376.
Orozco, M, Luque FJ.  1989.  POEAMS: program for outliers elimination in 'anomalous' multidimensional space. Computer applications in the biosciences : CABIOS. 5(3):241-242.
1990
Orozco, M, Luque FJ.  1990.  A practical procedure for the determination of electrostatic charges of large molecules. Journal of computer-aided molecular design. 4(4):411-426. Abstract
1993
Ruiz, J, Lopez M, Mila J, Lozoya E, Lozano JJ, Pouplana R.  1993.  QSAR and conformational analysis of the antiinflammatory agent amfenac and analogues. Journal of computer-aided molecular design. 7(2):183-198. Abstract
1994
van Gunsteren, WF, Luque FJ, Timms D, Torda AE.  1994.  Molecular mechanics in biology: from structure to function, taking account of solvation. Annual Review of Biophysics and Biomolecular Structure. 23:847-863.
Gallego, J, Luque FJ, Orozco M, Burgos C, Alvarez-Builla J, Rodrigo MM, Gago F.  1994.  DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions. Journal of medicinal chemistry. 37(11):1602-1609. Abstract
Gallego, J, Luque FJ, Orozco M, Gago F.  1994.  Binding of echinomycin to d(GCGC)2 and d(CCGG)2: distinct stacking interactions dictate the sequence-dependent formation of Hoogsteen base pairs. Journal of Biomolecular Structure & Dynamics. 12(1):111-129. Abstract
1995
Alhambra, C, Luque FJ, Portugal J, Orozco M.  1995.  Molecular dynamics study of the binding of elsamicin A to DNA. European journal of biochemistry / FEBS. 230(2):555-566. Abstract
1996
Hernandez, B, Orozco M, Luque FJ.  1996.  Tautomerism of xanthine and alloxanthine: a model for substrate recognition by xanthine oxidase. Journal of computer-aided molecular design. 10(6):535-544. Abstract
1997
Orozco, M, Luque FJ.  1997.  Computer-assisted drug design: current status and future trends. Methods and findings in experimental and clinical pharmacology. 19 Suppl A:33-35.
Hernandez, B, Orozco M, Luque FJ.  1997.  Role of tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase. Journal of computer-aided molecular design. 11(2):153-162. Abstract
Aleman, C, Roca R, Luque FJ, Orozco M.  1997.  Helical preferences of alanine, glycine, and aminoisobutyric homopeptides. Proteins. 28(1):83-93. Abstract
1998
Cubero, E, Luque FJ, Orozco M.  1998.  Is polarization important in cation-pi interactions? Proceedings of the National Academy of Sciences of the United States of America. 95(11):5976-5980. Abstract
Luisi, B, Orozco M, Sponer J, Luque FJ, Shakked Z.  1998.  On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules. Journal of Molecular Biology. 279(5):1123-1136. Abstract
Barril, X, Aleman C, Orozco M, Luque FJ.  1998.  Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins. Proteins. 32(1):67-79. Abstract
Garcia, GR, Bachi A, Eritja R, Luque FJ, Orozco M.  1998.  Triple helix stabilization properties of oligonucleotides containing 8-amino-2'-deoxyguanosine. Bioorganic & medicinal chemistry letters. 8(21):3011-3016. Abstract
1999
Luque, FJ, Barril X, Orozco M.  1999.  Fractional description of free energies of solvation. Journal of computer-aided molecular design. 13(2):139-152. Abstract
Pouplana, R, Perez C, Sanchez J, Lozano JJ, Puig-Parellada P.  1999.  The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates. Journal of computer-aided molecular design. 13(3):297-313. 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
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
Camps, P, Achab ER, Gorbig DM, Morral J, Munoz-Torrero D, Badia A, Banos EJ, Vivas NM, Barril X, Orozco M et al..  1999.  Synthesis, in vitro pharmacology, and molecular modeling of very potent tacrine-huperzine A hybrids as acetylcholinesterase inhibitors of potential interest for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 42(17):3227-3242. Abstract
Barril, X, Orozco M, Luque FJ.  1999.  Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase. Journal of medicinal chemistry. 42(25):5110-5119. Abstract
2000
Hernandez, B, Luque FJ, Orozco M.  2000.  Mixed QM/MM molecular electrostatic potentials. Journal of computer-aided molecular design. 14(4):329-339. Abstract