Home

Publications

Export 95 results:
Sort by: Author Title Type [ Year (Asc)]
Filters: Author is M. Orozco  [Clear All Filters]
2001
Orozco, M, Luque FJ.  2001.  Theoretical methods for the description of the solvent effect in biomolecular systems. (Chem. Rev. 2000, 100, 4187-4226. Published on the web oct 21, 2000.). Chemical reviews. 101(1):203-204.
Cubero, E, Guimil-Garcia R, Luque FJ, Eritja R, Orozco M.  2001.  The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine. Nucleic acids research. 29(12):2522-2534. Abstract
Avino, A, Morales JC, Frieden M, de la Torre BG, Garcia RG, Cubero E, Luque FJ, Orozco M, Azorin F, Eritja R.  2001.  Parallel-stranded hairpins containing 8-aminopurines. Novel efficient probes for triple-helix formation. Bioorganic & medicinal chemistry letters. 11(13):1761-1763. Abstract
Barril, X, Orozco M, Luque FJ.  2001.  Towards improved acetylcholinesterase inhibitors: a structural and computational approach. Mini reviews in medicinal chemistry. 1(3):255-266. Abstract
Gelpi, JL, Kalko SG, Barril X, Cirera J, de Cruz LX, Luque FJ, Orozco M.  2001.  Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins. Proteins. 45(4):428-437. Abstract
Cubero, E, Luque FJ, Orozco M.  2001.  Theoretical studies of d(A:T)-based parallel-stranded DNA duplexes. Journal of the American Chemical Society. 123(48):12018-12025. Abstract
Camps, P, Gomez E, Munoz-Torrero D, Badia A, Vivas NM, Barril X, Orozco M, Luque FJ.  2001.  Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors. Journal of medicinal chemistry. 44(26):4733-4736. Abstract
2002
Hernandez, B, Curutchet C, Colominas C, Orozco M, Luque FJ.  2002.  Prediction of conformational free energy differences of solutes in solution: An MC-MST study. Molecular Simulation. 28(1-2):153-171. Abstract
Rueda, M, Luque FJ, Orozco M.  2002.  A theoretical investigation on the effect of remote amino groups in hydrogen bonding of nucleic acids. Biopolymers. 61(1):52-60. Abstract
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
Dvir, H, Wong DM, Harel M, Barril X, Orozco M, Luque FJ, Munoz-Torrero D, Camps P, Rosenberry TL, Silman I et al..  2002.  3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates. Biochemistry. 41(9):2970-2981. Abstract
Cubero, E, Avino A, de la Torre BG, Frieden M, Eritja R, Luque FJ, Gonzalez C, Orozco M.  2002.  Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives. Journal of the American Chemical Society. 124(12):3133-3142. Abstract
Munoz, J, Barril X, Hernandez B, Orozco M, Luque FJ.  2002.  Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index. Journal of computational chemistry. 23(5):554-563. Abstract
Fradera, X, Cruz D LX, Silva CH, Gelpi JL, Luque FJ, Orozco M.  2002.  Ligand-induced changes in the binding sites of proteins. Bioinformatics (Oxford, England). 18(7):939-948. Abstract
Salichs, A, Lopez M, Segarra V, Orozco M, Luque FJ.  2002.  Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. Journal of computer-aided molecular design. 16(8-9):569-583. Abstract
Ribas, J, Cubero E, Luque FJ, Orozco M.  2002.  Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment. The Journal of organic chemistry. 67(20):7057-7065. Abstract
Blas, JR, Marquez M, Sessler JL, Luque FJ, Orozco M.  2002.  Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces. Journal of the American Chemical Society. 124(43):12796-12805. Abstract
2003
Curutchet, C, Salichs A, Barril X, Orozco M, Luque FJ.  2003.  Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. Journal of Computational Chemistry. 24(1):32-45. Abstract
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
Curutchet, C, Bofill JM, Hernandez B, Orozco M, Luque FJ.  2003.  Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. Journal of Computational Chemistry. 24(10):1263-1275. Abstract
Curutchet, C, Cramer CJ, Truhlar DG, Ruiz-Lopez MF, Rinaldi D, Orozco M, Luque FJ.  2003.  Electrostatic component of solvation: Comparison of SCRF continuum models. Journal of Computational Chemistry. 24(3):284-297. Abstract
Soliva, R, Almansa C, Kalko SG, Luque FJ, Orozco M.  2003.  Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site? Journal of medicinal chemistry. 46(8):1372-1382. Abstract
Fradera, X, Marquez M, Smith BD, Orozco M, Luque FJ.  2003.  Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. The Journal of organic chemistry. 68(12):4663-4673. Abstract
Rueda, M, Kalko SG, Luque FJ, Orozco M.  2003.  The structure and dynamics of DNA in the gas phase. Journal of the American Chemical Society. 125(26):8007-8014. Abstract
Morreale, A, Gelpi JL, Luque FJ, Orozco M.  2003.  Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of computational chemistry. 24(13):1610-1623. Abstract