Toward a universal quantum QSPR operator

Abstract

This article presents a discussion about the formalism, which might be associated to a general Quantum quantitative structure–properties relations operator, appearing in a Boltzmann‐like exponential form, which is based in turn on the definition of the concept of thermal voltage, applied to thermally scaled electronic density functions. Three practical numerical examples are presented, corresponding to the calculation of the polarization angle in assorted chiral molecules, the estimation of fish toxicity for perchlorobenzene within the set of chlorobenzenes and a typical quantum QSAR study on the popular Cramer steroid set.

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

“…From the QS matrix, one can use theoretical and computational procedures, recently described in Refs. [44,79,80], to obtain atomic element QS coordinates such that the PT structure can be graphically observed or described with an as large dimension discrete vector as needed. See Appendix 2 for mathematical details.…”

“…The main mathematical and algorithmic developments can be easily found in the Refs. [44,63,64,[69][70][71][72][73][74][75][76][77][78][79][80], where the interested readers can obtain specific details and peruse the theoretical development. When a set of quantum objects, in the present case the whole set or a subset of atoms in the PT, are associated one-toone to a set of quantum mechanical density functions (DF), one can talk about a quantum polyhedron, where each vertex is represented by the corresponding DF.…”

“…As mentioned in point (l), some preliminary rough work has been already performed on the PT.Now, the next purpose of this article is to set up a prospect using the state of the art in QS. Such new possibilities have been published not very far in time up to date …”

“…Now, the next purpose of this article is to set up a prospect using the state of the art in QS. Such new possibilities have been published not very far in time up to date …”

The sequence of amino acids as the basis for the model of biological activity of peptides

“…History of mathematical chemistry contains contributions of many outstanding scientists, such as A.T. Balaban, M. Randić, I. Gutman, N.Trinajstić, S.C. Basak, R. Carbó-Dorca, as well as many others [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry, biochemistry, and biology.…”