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The main objective of the planned research is the development of novel methods for the description of complex molecular systems and their application for the prediction of different biomedical and technological properties of such systems. New semiempirical quantum-chemical parameter sets will be developed for complex molecular systems, using genetic algorithms and local optimization methods. The software developed allows to find the best (optimum) parameter set for any property of a complex system. Proceeding from the molecular docking data, novel molecular descriptors will be developed and integrated into the software for quantitative structure-property/activity calculations. This software will be applied in GRID networks that increase the efficiency of calculations by several orders. The new methods and software developed will be used for the prediction of properties of complex molecular systems of large biomedical or technological interest. The examples of such properties are the toxicity of chemical compounds and their catalytic activity. |