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Journal Article
Barril, X, Kalko SG, Orozco M, Luque FJ.  2002.  Rational design of reversible acetylcholinesterase inhibitors. Mini reviews in medicinal chemistry. 2(1):27-36. Abstract
Ruiz-Carmona, S, Alvarez-garcia D, Foloppe N, a Garmendia-Doval B, Juhos S, Schmidtke P, Barril X, Hubbard RE, Morley DS.  2014.  rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids.. PLoS computational biology. 10(4):e1003571-e1003571. Abstract
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
Alvarez-garcia, D, Barril X.  2014.  Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design. Journal of Chemical Theory and Computation. 10(6):140530064116003-140530064116003.
Perez, A, Noy A, Lankas F, Luque FJ, Orozco M.  2004.  The relative flexibility of B-DNA and A-RNA duplexes: database analysis. Nucleic acids research. 32(20):6144-6151. Abstract
Andrews, DL, Curutchet C, Scholes GD.  2011.  Resonance energy transfer: Beyond the limits. Laser & Photonics Reviews. 5(1):114-123. Abstract
Bikiel, DE, Forti F, Boechi L, Nardini M, Luque FJ, Marti MA, Estrin DA.  2010.  Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case. The journal of physical chemistry.B. 114(25):8536-8543. Abstract
Oliveira, A, Singh S, Bidon-Chanal A, Forti F, Marti MA, Boechi L, Estrin DA, Dikshit KL, Luque FJ.  2012.  Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N. PLoS ONE. 7
Lama, A, Pawaria S, Bidon-Chanal A, Anand A, Gelpi JL, Arya S, Marti M, Estrin DA, Luque FJ, Dikshit KL.  2009.  Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis. The Journal of biological chemistry. 284(21):14457-14468. 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
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
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
Manez, AP, Lu C, Boechi L, Marti MA, Shepherd M, Wilson JL, Poole RK, Luque FJ, Yeh SR, Estrin DA.  2011.  Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni. Biochemistry. 50(19):3946-3956. Abstract
Mennucci, B, Curutchet C.  2011.  The role of the environment in electronic energy transfer: a molecular modeling perspective. Physical Chemistry Chemical Physics. 13(24):11538-11550. Abstract