Publications by the researcher in collaboration with Estanislao Silla Santos (6)

2009

  1. A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase

    Journal of Molecular Structure: THEOCHEM, Vol. 898, Núm. 1-3, pp. 115-120

2007

  1. Enzymatic effects on reactant and transition states. The case of chalcone isomerase

    Journal of the American Chemical Society, Vol. 129, Núm. 29, pp. 9117-9124

2006

  1. Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force

    Journal of Physical Chemistry A, Vol. 110, Núm. 2, pp. 503-509

  2. Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction

    Journal of Physical Chemistry B, Vol. 110, Núm. 41, pp. 20686-20692

  3. Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: Application to enzymatic processes

    Journal of Physical Chemistry B, Vol. 110, Núm. 35, pp. 17663-17670

2004

  1. Hybrid QM/MM potentials of mean force with interpolated corrections

    Journal of Physical Chemistry B, Vol. 108, Núm. 24, pp. 8427-8433