BrainMap

Mihai Viorel Putz

Prof. univ. multi-Dr. Dr.-Habil. CS-1 MBA

- UNIVERSITATEA DE VEST TIMISOARA

Researcher | Teaching staff | Scientific reviewer | Manager | PhD supervisor

Curriculum Vitae (15/05/2024)

Expertise & keywords

QUANTIFICATION OF THE CHEMICAL BOND WITHIN ORTHOGONAL SPACES OF REACTIVITY. APPLICATIONS ON MOLECULES OF BIO-, ECO- AND PHARMACO- LOGICAL INTEREST Call name: Projects for Young Research Teams - TE-2010 call
PN-II-RU-TE-2010-0016 2010 - 2013

Role in this project: Project coordinator

Coordinating institution: UNIVERSITATEA DE VEST DIN TIMISOARA

Project partners: UNIVERSITATEA DE VEST DIN TIMISOARA (RO)

Affiliation: UNIVERSITATEA DE VEST DIN TIMISOARA (RO)

Project website: http://www.mvputz.iqstorm.ro/g1.php

Abstract:

Computational chemistry in general, with its computational (eco)toxicology and molecular design specializations, represents a priority domain of scientific investigation that is covered also by the European Commission research programs. This because it permits the prediction in real time for the reactive, specific binding, and the toxicological potential a new synthesized substance may manifest over biomolecules (usually proteins) from the bio- or eco-sphere organisms. Moreover, with the aid of molecular design a not yet synthesized molecular structure may be also modeled, when necessary for activation or inhibition of various molecular or metabolic processes with eco-, bio- or pharmaco- logical impact. Yet, the fundamental principles of quantum chemistry stay at the foreground of all these molecular implementations and projections, since the quantum-sterical nature of the involved interactions, being the electronic and protonic tunneling of the intra- and inter- molecular potentials the driving factor in chemical bonding formation with high specificity, of enzyme-substrate or receptor-ligand types for instance. Within this context, the actual project advances, implements and applies a new quantum mechanism of molecular interaction: the modeling of the chemical bond in (algebraic) general orthogonal spaces with particular focus on those of the reactivity indices (electronegativity, chemical hardness and chemical action) computed by density functional theory. Employing for various quantum reactivity configurations the consecrated principles of reactivity (electronegativity equalization, hard-and-soft-acids-and-bases, and biomolecular fragments’ maximum hardness) along the recent variational principle of chemical action (Putz, 2007) the qualitative-quantitative analysis of the specific interaction is unfolded by means of the orthogonal chemical bonding concept that generalizes the fashioned 1-dimensional paradigm of reaction coordinate for chemical modeling.

FILE DESCRIPTION	DOCUMENT
List of research grants as project coordinator
List of research grants as partner team leader
List of research grants as project coordinator or partner team leader
Significant R&D projects for enterprises, as project manager
R&D activities in enterprises
Peer-review activity for international programs/projects