Browsing by Subject "MOLECULAR-DYNAMICS"

Now showing items 1-3 of 3

    • Computer simulation study of amorphous compounds: structural and vibrational properties 
      Gutiérrez Gallardo, Gonzalo; Menéndez Proupin, Eduardo; Loyola, Claudia; Peralta, Joaquín; Davis, Sergio (SPRINGER, 2010-05-15)
      Molecular dynamic (MD) simulations, both classical and ab initio, of amorphous GeO2 (germania), Al2O3 (alumina), and CdTeO compounds are presented. We focus our attention on the structural and vibrational properties, ...
    • Counterion Effects and Dynamics of Parathion in Anionic Lyomesophases 
      Bahamonde, Víctor; Ahumada, Hernán; Araya Maturana, Ramiro; Weiss López, Boris (CSIRO PUBLISHING, 2010)
      Ingestion of parathion produces catastrophic effects on mammals. Transformed into paraoxon, it inhibits acetylcholinesterase, producing acetylcholine accumulation. The distribution, orientation, and dynamics of parathion ...
    • Determinants of Cofactor Specificity for the Glucose-6-Phosphate Dehydrogenase from Escherichia coli: ... 
      Fuentealba, Matías; Muñoz, Rodrigo; Maturana, Pablo; Krapp, Adriana; Cabrera Paucar, Ricardo (PUBLIC LIBRARY SCIENCE, 2016)
      Glucose 6-Phosphate Dehydrogenases (G6PDHs) from different sources show varying specificities towards NAD(+) and NADP(+) as cofactors. However, it is not known to what extent structural determinants of cofactor preference ...