Publikationen, an denen er mitarbeitet Juan Andrés (29)

2011

  1. Diseño computacional de catalizadores biológicos

    Anales de Química de la RSEQ, Núm. 2, pp. 144-153

  2. Hybrid schemes based on quantum mechanics/molecular mechanics simulations: Goals to success, problems, and perspectives

    Advances in Protein Chemistry and Structural Biology (Academic Press Inc.), pp. 81-142

  3. Molecular mechanism of chorismate mutase activity of promiscuos MbtI

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 601-607

2010

  1. Theoretical QM/MM studies of enzymatic pericyclic reactions

    Interdisciplinary Sciences: Computational Life Sciences, Vol. 2, Núm. 1, pp. 115-131

2009

  1. Mechanism and plasticity of isochorismate pyruvate lyase: A computational study

    Journal of the American Chemical Society, Vol. 131, Núm. 44, pp. 16156-16161

2008

  1. A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid

    Biophysical Journal, Vol. 94, Núm. 7, pp. 2443-2451

  2. Computational design of biological catalysts

    Chemical Society Reviews, Vol. 37, Núm. 12, pp. 2634-2643

  3. Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate lyase by computational design

    Journal of the American Chemical Society, Vol. 130, Núm. 10, pp. 2894-2895

  4. Theoretical study of catalytic efficiency of a diels-alderase catalytic antibody: An indirect effect produced during the maturation process

    Chemistry - A European Journal, Vol. 14, Núm. 2, pp. 596-602

2007

  1. A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

    Chemistry - A European Journal, Vol. 13, Núm. 27, pp. 7715-7724

  2. Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

    Bioorganic and Medicinal Chemistry, Vol. 15, Núm. 11, pp. 3818-3824

  3. Computer-aided rational design of catalytic antibodies: The 1F7 case

    Angewandte Chemie - International Edition, Vol. 46, Núm. 1-2, pp. 286-290

2006

  1. Catalysis in glycine N-methyltransferase: Testing the electrostatic stabilization and compression hypothesis

    Biochemistry, Vol. 45, Núm. 50, pp. 14917-14925

  2. Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-cope rearrangement

    Journal of Physical Chemistry A, Vol. 110, Núm. 2, pp. 726-730

2005

  1. On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

    Journal of the American Chemical Society, Vol. 127, Núm. 30, pp. 10648-10655

  2. Towards a rational design of antibody catalysts through computational chemistry

    Angewandte Chemie - International Edition, Vol. 44, Núm. 6, pp. 904-909

2004

  1. A Comparative Study of Claisen and Cope Rearrangements Catalyzed by Chorismate Mutase. An Insight into Enzymatic Efficiency: Transition State Stabilization or Substrate Preorganization?

    Journal of the American Chemical Society, Vol. 126, Núm. 1, pp. 311-319

  2. Theoretical insights in enzyme catalysis

    Chemical Society Reviews, Vol. 33, Núm. 2, pp. 98-107

2003

  1. Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

    Journal of Molecular Structure: THEOCHEM, Vol. 632, Núm. 1-3, pp. 197-206

  2. Preorganization and reorganization as related factors in enzyme catalysis: The chorismate mutase case

    Chemistry - A European Journal, Vol. 9, Núm. 4, pp. 984-991