MV Putz

Grant Title: QUANTIFICATION OF THE CHEMICAL BOND WITHIN ORTHOGONAL SPACES OF REACTIVITY. APPLICATIONS ON MOLECULES OF BIO-, ECO- AND PHARMACO- LOGICAL INTEREST

Project Cod: TE_16

Program PN II: Humane Resources

Type project: Research projects for the stimulation of the founding/forming of young independent research teams

Contracting Unit: CNCS-UEFISCDI (National Council of Scientific Research – Executive Unity for Financing the Superior Education, Research, Development and Innovation)     

Contracted Unit: WEST UNIVERSITY OF TIMISOARA

Period: 36 months (September 2010-August 2013)

Total Value: 690.100 RON (Romanian Currency)

Amount in 2010: 67.400 RON

Amount in 2011: 218.110 RON

Amount in 2012: 230.030 RON

Amount in 2013: 175.560 RON

Project Director: Associate Professor Dr. Mihai V. PUTZ (West University of Timisoara)

Project Members: Dr. Ana-Maria PUTZ (Confirmed Researcher, Timisoara Institute of Chemistry of Romanian Academy), Dr. Corina DUDA-SEIMAN (Lecturer, West University of Timisoara), Dr. Apprentice Marius LAZEA (Junior Assistant, West University of Timisoara)

Project Summary: 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.

Key Words: DENSITY FUNCTIONAL THEORY, ELECTRONEGATIVITY, CHEMICAL HARDNESS, CHEMICAL ACTION, QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS:QSAR

Announcements: Mihai V. PUTZ: Best Researcher of the Year 2010!

Results on 2010:                   OPEN HERE

Results on 2011:                   OPEN HERE

Results on 2012:                   OPEN HERE

Results on 2013:                   OPEN HERE

Multiannual Synthesis:     OPEN HERE