J Biomol Struct Dyn 2021 Sep 17:1-10. Epub 2021 Sep 17.
Department of Chemistry, Faculty of Sciences, University of Tlemcen, Tlemcen, Algeria.
We investigated the interaction of some 1,2,4-triazoles derivatives: 4-amino-3-methylthio-5-phenyl-4-1,2,4-triazole , 4-amino-5-phenyl-4-1,2,4-triazole-3-thiol , 4-amino-5-phenyl-2-1,2,4-triazole-3-thione , and 4-amino-5-phenyl-4-1,2,4-triazole-3-thiol (respectively ) using the molecular dynamics simulation. First, we employed this method to predict the total energies in vacuum and in solutions (water and acid media). Then, we calculated the MD parameters: interaction energies and angle parameters. Read More