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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License
Article
Author(s)
Ramon Carbó-Dorca, Silvia González
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DOI:10.17265/2328-2185/2016.01.004
Affiliation(s)
Ramon Carbó-Dorca, Ph.D., professor, Institut de Química Computacional i Catàlisi, Universitat de Girona, Girona, Catalonia, Spain.
Silvia González, Ph.D., professor, Departamento de Química, Universidad Técnica Particular de Loja, Loja, Ecuador.
ABSTRACT
The nature and origin of a fundamental quantum QSPR (QQSPR) equation are discussed. In principle, as any molecular structure can be associated to quantum mechanical density functions (DF), a molecular set can be reconstructed as a quantum multimolecular polyhedron (QMP), whose vertices are formed by each molecular DF. According to QQSPR theory, complicated kinds of molecular properties, like biological activity or toxicity, of molecular sets can be calculated via the quantum expectation value of an approximate Hermitian operator, which can be evaluated with the geometrical information contained in the attached QMP via quantum similarity matrices. Practical ways of solving the QQSPR problem from the point of view of QMP geometrical structure are provided. Such a development results into a powerful algorithm, which can be implemented within molecular design as an alternative to the current classical QSPR procedures.
KEYWORDS
quantum similarity, quantum multimolecular polyhedra (QMP), quantum QSPR (QQSPR), QQSPR fundamental equation, QMP statistical-like collective functions, QMP condensed collective indices, classical QSPR-QSAR
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References
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