BACKGROUND Here we continue our efforts to use methods developed in the folding mechanism community to both better understand and improve structure prediction. Our previous work demonstrated that Rosetta's coarse-grained potentials may actually impede accurate structure prediction at full-atom resolution. Based on this work we postulated that it may be time to work completely at full-atom resol...

a series of complexes of the type trans-[co(acacen)(amine)2]clo4, where (acacen) is the (bis(acetyleacetone) ethylenediimine) and the amines are benzyl amine (bzlan) 1, 2-amino pyrimidine (2ampy) 2, n-methylpipirazine (nmpip) 3, 3-methyl pyridine (3mpy) 4, p-toluidine (p-toldn) 5, has been synthesized and characterized by uv-vis. and ft-ir. the kinetics of the substitution reaction of [co(acace...

The kinetic study of the condensation reaction between phloroglucinol and acetone was investigated at 30, 35, 40 and 45±0.05 °C in 100% methanol. The hydrochloric acid concentrations used were 0.0261, 0.0364, 0.0577 and 0.0728 M. The reaction was investigated with and without a promoter, thioglycollic acid (TGA), and taking into account the functionality (h<e...

the kinetic study of the condensation reaction between phloroglucinol and acetone was investigated at 30, 35, 40 and 45±0.05 °c in 100% methanol. the hydrochloric acid concentrations used were 0.0261, 0.0364, 0.0577 and 0.0728 m. the reaction was investigated with and without a promoter, thioglycollic acid (tga), and taking into account the functionality (h) of phloroglucionol. the reaction was...

reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (dft) at b3lyp basis theory. the three-...