objective(s): a fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. artificial neural networks (anns) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. we proposed a structure that obtains binding energy using physicochemical molecular descriptions of the se...

based on the randic suggestion of the resolution of a structure into shape, size, and function an index representing structure-catabolic fate relationships of amino acids is constructed. the index obtained by multiplying three factors; (nb2 + nr), nc and m; representing shape, size and function respectively, where nb2 = number of double bonds, nr = number of rings, nc = number of carbon atoms, ...

in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...

Microtubule Affinity-Regulating Kinase 2 (MARK2) protein has a substantial role in regulation of vital cellular processes like induction of polarity, regulation of cell junctions, cytoskeleton structure and cell differentiation. The abnormal function of this protein has been associated with a number of pathological conditions like Alzheimer disease, autism, several carcinomas and development of...

styrene nanocomposites were synthesized by in-situ atom transfer radical polymerization at 110oc. the variations of monomer conversion and the linearity of semilogarithmic kinetic plot, some signs of living polymerizationand constant radical concentration in the reaction medium, were revealed by gas chromatography technique (gc). according to the gel permeation chromatography (gpc) results, the...