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2004
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
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
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
2011
Curutchet, C, Poater J, Sola M, Elguero J.  2011.  Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles. Journal of Physical Chemistry A. 115(30):8571-8577. Abstract
Seco, J, Ferrer-Costa C, Campanera JM, Soliva R, Barril X.  2011.  Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases. Proteins. Abstract
2012
Seco, J, Ferrer-Costa C, Campanera JM, Soliva R, Barril X.  2012.  Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.. Proteins. 80(1):269-80. Abstract
2013
Kolar, M, Fanfrlik J, Lepsik M, Forti F, Luque FJ, Hobza P.  2013.  Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches. Journal of Physical Chemistry B. 117:5950-5962.
2015
Juárez-Jiménez, J, Barril X, Orozco M, Pouplana R, Luque JF.  2015.  Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands. The Journal of Physical Chemistry B. 119:1164-1172. Abstract