Browsing by Author "Tapia, O."

Now showing items 1-3 of 3

    • Computer assisted design of potentially active anti-trypanosomal compounds 
      Paulino, M.; Iribarne, F.; Hansz, M.; Vega, M.; Seoane, G.; Cerecetto, Hugo; Di Maio, R.; Caracelli, I.; Zukerman-Schpector, J.; Olea Azar, Claudio; Stoppani, A. O. M.; Berriman, M.; Fairlamb, A. H.; Tapia, O. (ELSEVIER SCIENCE BV, 2002-04-26)
      A computer assisted molecular modeling was used to design molecules having a shape complementary to the active site of glutathione reductase (GR) and trypanothione reductase (TR). The designed 5-nitro compound derivatives. ...
    • Hydrogen bond. Environmental effects on proton potential curves. An SCRF MO CNDO/2 calculation of a water dimer 
      Tapia, O.; Poulain, E.; Sussman, F. (1975)
      A solvent and/or environmental effect has been introduced into the MO CNDO/2 calculation of a model hydrogen bonded system. Proton potential curves, potential energy, dipole moments, the polarizability component parallel ...
    • Hydrogen bond: Second order effects on potentials calculated by CNDO/2 method 
      Tapia, O.; Nogales, A.; Campano, P. (1974)
      Second order perturbation theory (SOP) has been used to introduce electronic correlation effects on CNDP/2 calculated quantities like stabilization energy, proton potential curves, intermolecular dependence on distance and ...