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Viayna, E, Gomez T, Galdeano C, Ramirez L, Ratia M, Badia A, Clos MV, Verdaguer E, Junyent F, Camins A et al..  2010.  Novel huprine derivatives with inhibitory activity toward beta-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates. ChemMedChem. 5(11):1855-1870. Abstract
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Spyrakis, F, Lucas F, Bidon-Chanal A, Viappiani C, Guallar V, Luque FJ.  2013.  Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1957-1967.
Spyrakis, F, Faggiano S, Abbruzzetti S, Dominici P, Cacciatori E, Astegno A, Droghetti E, Feis A, Smulevich G, Bruno S et al..  2011.  Histidine E7 dynamics modulates ligand exchange between distal pocket and solvent in AHb1 from Arabidopsis thaliana. The journal of physical chemistry.B. 115(14):4138-4146. Abstract
Spyrakis, F, Bruno S, Bidon-Chanal A, Luque FJ, Abbruzzetti S, Viappiani C, Dominici P, Mozzarelli A.  2011.  Oxygen binding to Arabidopsis thaliana AHb2 nonsymbiotic hemoglobin: evidence for a role in oxygen transport. IUBMB life. 63(5):355-362. Abstract
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
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
Singh, S, Thakur N, Oliveira A, Petruk AA, Hade MD, Sethi D, Bidon-Chanal A, Marti MA, Datta H, Parkesh R et al..  2014.  Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling. Journal of Biological Chemistry. 289
Schmidtke, P, Bidon-Chanal A, Luque FJ, Barril X.  2011.  MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories. Bioinformatics (Oxford, England). Abstract
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Ruiz-Rodriguez, J, Miguel M, Preciado S, Acosta GA, Adan J, Bidon-Chanal A, Luque FJ, Mitjans F, Lavilla R, Albericio F.  2014.  Polythiazole linkers as functional rigid connectors: A new RGD cyclopeptide with enhanced integrin selectivity. Chemical Science. 5
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Oliveira, A, Allegri A, Bidon-Chanal A, Knipp M, Roitberg A, Abbruzzetti S, Viappiani C, Luque FJ.  2013.  Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta1-3 mutant. Biochimica Biophysica Acta – Proteins Proteinomics. 1834:1711-1721.
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
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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
Marti, MA, Bidon-Chanal A, Crespo A, Yeh SR, Guallar V, Luque FJ, Estrin DA.  2008.  Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society. 130(5):1688-1693. 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
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Luque, FJ, Curutchet C, Munoz-Muriedas J, Bidon-Chanal A, Soteras I, Morreale A, Gelpi JL, Orozco M.  2003.  Continuum solvation models: Dissecting the free energy of solvation. Physical Chemistry Chemical Physics. 5(18):3827-3836. Abstract
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
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Galdeano, C, Viayna E, Arroyo P, Bidon-Chanal A, Blas JR, Munoz-Torrero D, Luque FJ.  2010.  Structural determinants of the multifunctional profile of dual binding site acetylcholinesterase inhibitors as anti-Alzheimer agents. Current pharmaceutical design. 16(25):2818-2836. Abstract
Galdeano, C, Viayna E, Sola I, Formosa X, Camps P, Badia A, Clos MV, Relat J, Ratia M, Bartolini M et al..  2012.  Huprine–Tacrine Heterodimers as Anti-Amyloidogenic Compounds of Potential Interest against Alzheimer’s and Prion Diseases. J. Med. Chem. . 55
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Faggiano, S, Abbruzzetti S, Spyrakis F, Grandi E, Viappiani C, Bruno S, Mozzarelli A, Cozzini P, Astegno A, Dominici P et al..  2009.  Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana. The journal of physical chemistry.B. 113(49):16028-16038. Abstract
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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
Curutchet, C, Bidon-Chanal A, Orozco M, Luque FJ.  2004.  MST study of group contributions for alkane derivatives: effect of the charge normalization. Chemical Physics Letters. 384(4-6):299-305. Abstract
Cardenas, C, Bidon-Chanal A, Conejeros P, Arenas G, Marshall S, Luque FJ.  2010.  Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar. Journal of computer-aided molecular design. 24(12):1035-1051. Abstract
Capece, L, Marti MA, Bidon-Chanal A, Nadra A, Luque FJ, Estrin DA.  2009.  High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases. Proteins. 75(4):885-894. Abstract
Camps, P, Formosa X, Galdeano C, Gomez T, Munoz-Torrero D, Scarpellini M, Viayna E, Badia A, Clos MV, Camins A et al..  2008.  Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation. Journal of medicinal chemistry. 51(12):3588-3598. Abstract
Camps, P, Formosa X, Galdeano C, Gomez T, Munoz-Torrero D, Ramirez L, Viayna E, Gomez E, Isambert N, Lavilla R et al..  2010.  Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates. Chemico-biological interactions. Abstract