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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.
1998
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
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
2003
Ruiz, J, Perez C, Pouplana R.  2003.  QSAR study of dual cyclooxygenase and 5-lipoxygenase inhibitors 2,6-di-tert-butylphenol derivatives. Bioorganic & medicinal chemistry. 11(19):4207-4216. Abstract
2005
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
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
2006
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
2008
Vazquez-Mayagoita, A, Huertas O, Fuentes-Cabrera M, Sumpter BG, Orozco M, Luque FJ.  2008.  Ab initio study of naphtho-homologated DNA bases. The journal of physical chemistry.B. 112(7):2179-2186. Abstract
2009
Vazquez-Mayagoitia, A, Huertas O, Brancolini G, Migliore A, Sumpter BG, Orozco M, Luque FJ, Felice DR, Fuentes-Cabrera M.  2009.  Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. The journal of physical chemistry.B. 113(43):14465-14472. Abstract
2010
Rayo, J, Munoz L, Rosell G, Hammock BD, Guerrero A, Luque FJ, Pouplana R.  2010.  Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study. Journal of molecular modeling. 16(11):1753-1764. Abstract