Speaker
Prof.
Ivan O. Juranić
(Department of Chemistry-IChTM, University of Belgrade, Njegoševa 12, Belgrade, Serbia)
Description
A short overview of computational modeling is presented. The major features of molecular geometry optimization are given, and the computational demands are analyzed. Short outlines of strategies that are in use for speeding-up of computation are presented, too.
In the second part of presentation, the specific examples, and accompanying results of computational applications in chemistry are given. The aim is to make a rational design of efficient drugs, and, on other hand, to explain the mechanisms of complex chemical reactions. In last two centuries of Chemistry, the models are in heart of amazing progress made in it. Many models deal with non-observables, and validity of model can be tested only by simulations. These simulations could be done on various levels of complexity, and some illustrative examples are presented.
A study of molecular potential energy surface (PES) is done on QM level in order to explain the mechanism of the reaction of carbonyl compounds with bromoform. A successful application of non-observable molecular descriptor – partial atomic charges - is presented, too.
The application of MM and MD simulations for the description of interaction of small molecules with proteins was successfully done on several examples. The computationally derived molecular descriptors were used for statistical modeling of the correlation between molecular structure and biological activity of compounds. These correlations give the leverage for the design of more potent drugs.
