The main branch of investigation includes development of theoretical approach and models for studying structure-property relationship and molecular design of compounds with the desired characteristics. The main instruments of investigation are molecular topology, molecular mechanics, mathematical chemistry, chemometrics, theoretical stereochemistry and conformational analysis, quantum chemistry, theory of information.
Our original developments are implemented as software tools.
1. Lattice models for molecules and biologic “targets” (Development of the CoMFA technology).
2. The modeling of molecular informational fields (No analogs).
3. The total stereoanalysis and streodesign of any chiral systems (No analogs).
4. Fractal models for spatial structures of molecules and molecular graphs.
5. Methods of the structural similarity for QSAR/QSPR tasks.

Any of your problems “structure-activity” we can solve by application of ours approaches.
We are glad to everyone, who is interested in fruitful cooperation.

 With best wishes,
 
 

Victor E. Kuz’min Head Scientist Deputy Head of Department of Thermodynamics and Theoretical Chemistry Office:                                            Home: 380-482-225127                          380-482-631389 fax: 38(0482)652012                                                       [email protected]

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For the past five years we have been working on a number of problems:

1. An approach for quantitative molecular asymmetry and chirality estimation - a method of Asymmetry Function was elaborated. The twisting power of chiral dopands in nematic mesophase and enantiodifferential ability of chiral crown-ethers were investigated by this method. Asymmetry Function, together with two other asymmetry estimation approaches, including the Edge ones, is realized in the program DisFact.

2. The system of molecular lattice models was elaborated. This system allows to descript a molecular structure at both topological and geometrical levels. In frame of this approach a possibility to identify the structures (molecular code), to estimate their similarity, chirality, to design a lot of structural invariants of molecules for the analysis of structure-property relationship were showen. On basis lattice model the procedure of drawing a map of a receptor ( biologic target ) was proposed.

3.New approach for the description and examination of stereochemical peculiarities of molecules was proposed. It based upon combinatorial topology. Using this approach the technology of stereoanalysis and stereodesign of any type of chiral structures was elaborated. In frame of this approach a twisting ability of chiral additions to liquid crystals was examined.

4.The possibility of a description of molecular structure with the help of the theory of fractal metrics is in process of studying. New structural characteristics of molecule were proposed.

5.The geometric model for molecular design of supramolecular compounds was elaborated. The host molecule is constructed by taking into account the steric demands of guest molecule.

6.The conformational factors of crown-ethers complex formation were investigated. The influence of mycrocycle's size, rigid fragments and number of donor centers were analyzed.

7.The approach for modeling of the molecular informational field was elaborated. On this base, the new structural parameters for QSAR were offered.
 

1. International Sciences Foundation (G.Soros foundation).
Grant U 1O 200 (1994-1995)
“New Conception of Stereochemical Configuration. The Stereoanalysis and Stereodesign of Chiral Molecules”.
2. International Association for the promotion of co-operation with scientist from the New Independent States of the former Soviet Union (INTAS foundation).
Grant INTAS-UA 95-0060 (1995-1998)
“Development and Application of a Volume Learning Algorithm Artificial Neural Network in 3D Quantitative Structure-Activity Relationship Studies”.
3. International Association for the promotion of co-operation with scientist from the New Independent States of the former Soviet Union (INTAS foundation).
Grant INTAS-UA 97-1730 (1997-2000)
“New derivatives of p-menthan-3-ones as chiral components of liquid crystalline systems”.
 

1. Kuz'min V.E., two co-authors. The molecular design of macrocyclic complexones. Zhurnal Fizicheskoi Khimii,1994,68,1044-1048.
2. Kuz'min V.E.  The structure of chiral molecules.  Analysis of conception of configuration and mechanisms of stereoizomerisation.  Zhurnal Fizicheskoi Khimii, 1994, 68,1037-1043.
3. Kuz'min V.E., three co-authors. An analysis of mesomorphic properties in frame of topological approach. Zh.Strukturnoi Khimii 1994, v.35, p.53-60.
4. Vitjuk N.V., Kuz'min V.E. Mechanical models in chemometrics for an analysis of multidimentional examination data. An analogue of dipol moment method in structure (composition)-property relationship. Zh.Analit.Khimii,1994, v.49, p.165-167.
 5. Kuz'min V.E., two co-authors. Mechanical models in chemometrics for an analysis of multidimentional examination data. A method of baricentrical coordinates. Zh. Analit.Khimii.,1994,v.49,p.168-172.
6. Kuz'min V.E., six co-authors. Shape parameters for peptide molecules as descriptors for solving the QSAR problems. Zh.Strukt.Khimii, 1995,v.36,p.509-517
7. Hromov A.I., Kuz'min V.E. Artemenko A.G. The lattice-topolgic modelling of molecules. Proc. III seminar "The modelling in applied scientific researchs. Odessa, 1996, p.14-17.
8. Kuz'min V.E., six co-authors.  An analysis of the regularities in influence of molecular structure of 2,5-disabstituted pyrimidines upon their mesogenic properties. Funct. Materials,1997,v.4, 2, p.289-293.
9. Kuz'min V.E., four co-authors.  The spatial factors of interaction of 2,6-bis (formilphenoxymethyl)pyridines with primary diamines.  Theor. and Exp.Khimija , v. 34, 2, p. 91 - 95, (1998).
10.Meshkova S.B., Shapiro Yu.E., Kuz’min V.E., Artemenko A.G. The  conformatonal analysis of complexes lanthanum (III) and neodymium (III) with perfluor-?-diketones. Coord. Khimija , v.24, 7, p. 1 - 5, (1998).
11. Kuz'min V.E., four co-authors.  The stereochemical possibilities of simplex description of molecules. Zh.Strukt.Khimii , v. 39, 3, p. 549 - 554, (1998).
12.  Kuz’min V.E., Artemenko A.G. Analysis of the molecular chirality on basis of the lattice model of spatial structure. Zh.Strukt.Khimii, v. 39, 3, p. 537 - 542, (1998).
13. Alikhanidi S.E., Kuz'min V.E. The quantitative estimation of the molecular asymmetry. Zh.Strukt.Khimii, v. 39, 3, p. 543 - 548, (1998).
14. Kuz'min V.E., four co-authors. The relationship between structure and adsorptional properties of macrocyclic Schiff’s bases of 2,6-bis (formilphenoxymethyl)pyridines and its acyclic analogs.  Ukr. Khim. Zhurnal, v.64, 6, p.114-117, (1998).
15. Alikhanidi S.E., Kuz’min V.E. Quantitative Evaluation of Molecular Chirality on Base of an Optimized Approach to Original and Reflected Structures Comparison. Reports of NAS of Ukraine, 1999, 3, p. 138-141.
16. Alikhanidi S.E., Kuz’min V.E. An Optimisation of Asymmetry Evaluation within the Folding-Unfolding Method. J. Mol. Model., 1999, 5, p. 116-124.