Leninsky Prospect, 47, Moscow
Phone: +7 499 137-29-44
Fax: +7 499 135-53-28

Laboratory of Mathematical Chemistry and Computer Design (N44)

Head: Nikolay S. Zefirov, Prof., Full Member of RAS (e-mail: smolenskioc.ac.ru, tel. +7(499)135-9089)

The laboratory was founded in 1987 by its current leader.

Research Areas

Search for new approaches to solving the "structure-property" problem.

Evolvement of a basically new trend in quantum chemistry based on the study of topological and geometrical structure of nodular varieties of wave functions.

Main Results

Software was developed to assist chemical design, particularly hierarchic planning of key steps in multi-step syntheses, investigation of carbocationic rearrangements and classification, enumeration and prediction of new ring transformations in heterocycles.

Algorithms for a computer-aided search of organic reactions were implemented and used as a basis for the prediction of novel reactions.

An efficient generator of chemical structures was developed.

Software was designed for identifying previously unknown quantitative structure-activity relationships and for predicting molecules compounds with pregiven activity/property values on the basis of various structural descriptors.

Conferences organized by Institute:

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Important events:

Professor Mario Pargliaro Lecturing at Zelinsky Institute Prof Mario Pagliaro (Palermo Italy) gave two talks on June 8th and 9th.
Selective In-Situ Metal Azide Reactions Alexey Sukhorukov, N. D. Zelinsky Institute of Organic Chemistry, Moscow, Russia, and colleagues studied the selective reactions of in-situ generated metal azides on N,N-bis(oxy)enamines. By combining readily generated bis(oxy)enamine substrates with sodium azide and one of a variety of metal salts (including Mg, Cu, Zn, Co, and Ni), the researchers showed that the metal cation selectively alters the mechanism to favor the formation of specific organoazide products.
On February 1st, Prof. Gleb Sukhorukov from the School of Engineering and Materials Science, Queen Mary, University of London, gave a lecture “Remote Controlled Delivery Nanosystems” at ZIOC.
“We can record up to one thousand spectra per day” Director of Zelinsky Institute about Devising New Molecules
Steep and Thorny Way of a Scientist in Russia Prof. Valentine Ananikov participated in the plenary panel discussion HR Challenge for the Society held in the framework of VII Russian National Congress of Young Scientists and Specialists on November 30 – December 1 2016 in MEPhI.
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