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Ioannis M. Demetropoulos Ph.D.

One of the most difficult problems in molecular modeling is that the conformers of physical interest correspond to the few local energy minima above the best conformer or global minimum.

Molecular optimization problems also arise in the study of clusters (gas/liquid phase). The large number of variables for polyatomic molecular geometry optimization constitutes a computationally intensive job. Novel algorithms and computational approaches have been developed over the years in this Laboratory aiming to the determination of flexible molecules, stable conformations (some emphasis on peptides and triglycerides). A molecular motif is computationally investigated for a particular property; the property can be one of the following a) effective enzyme's mimetic action b) a remarkably large second hyperpolarizability c) an unexpected low solution viscosity.

Education

B.Sc in Chemistry (Aristotelian University of Thessaloniki, Greece) Ph.D in Theoretical Chemistry (Cambridge,U.K) 1976 - Academic Staff at the Physical Chemistry Sector, Chemistry Dept. Ioannina University, Greece.

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