It is considered the quantum-chemical approach in the electron structure modeling of the active centers of the metal-containing fermentative bionanocomplexes, resulting in the using of the central tenets of the following theories: the method of the valence bonds, the crystal field theory, the ligands field theory, the elements of the symmetry theory and the groups theory. It is demonstrated that the interaction of the central ions with the ligands is carried out by the donor-acceptor mechanism: the ions provide for the connection the vacant orbitals and the ligands - the unshared electrons pairs, one of the coordination bond is functional, using for the interaction with substrates. The active centers structure is defined by the central ions and the ligands nature. The active center as a whole is considered as the bionanocomplex, relating to the certain symmetry group. It is given the algorithm for the construction of the quantum-chemical active centers models. It is proposed that from the quantum-chemical point of view the functional mechanism of the bionanocomplexes is universal and, in the final, it is reduced to the acceptance and the less of the functional electron in the molecular antibonding orbitals of the complex that induces the active center transition from one state to another. It is explained the electron distribution on the molecular orbitals, the electron-conformational transitions, the active centers changes at it functioning, the role of it protein surrounding on a basis of the conception «protein - machine». It is discussed, as an example, the quantum-chemical model of the ferroporphyrin active centers, containing Fe(II) or Fe(III) central ions.
structure, system, interaction, quantum-chemical approach, active center, ion, electron, bionanocomplex, theory, ligand, orbital, bond, symmetry, conception, conformational transition, modeling
1. Marov I.N. Metody i dostizheniya bioneorganicheskoy himii. M.: Mir, 1978, 416 s. [Marov I.N. Techniques and Topics in Bioinorganic chemistry. M.: Mir, 1978, 416 p. (In Russ.)]
2. Eyhgorn G. Neorganicheskaya biohimiya. M.: Mir, 1978, t. 1, 711 s. [Einhorn G. Inorganic biochemistry. M.: Mir, 1978, vol. 1, 711 p. (In Russ.)]
3. Eyhgorn G. Neorganicheskaya biohimiya. M.: Mir, 1978, t. 2, 736 s. [Einhorn G. Inorganic biochemistry. M.: Mir, 1978, vol. 2, 736 p. (In Russ.)]
4. Bersuker I.B. Elektronnoe stroenie i svoystva koordinacionnyh soedineniy. L.: Himiya, 1976, 352 s. [Bersuker I.B. The electronic structure and the properties of the coordination compounds. L.: Chemistry, 1976, 352 p. (In Russ.)]
5. Dmitriev I.S. Simmetriya v mire molekul. L.: Himiya, 1976, 128 s. [Dmitriev I.S. The symmetry in the molecule world. L.: Chemistry, 1976, 128 p. (In Russ.)]
6. Vasil'eva L.Yu., Romanova E.Yu. Znachenie teorii simmetrii pri modelirovanii funkcionirovaniya biologicheski-aktivnyh nanokompleksov. Vestnik MGUP, 2005, № 1, s. 34-43. [Vasil'eva L.Yu., Romanova E.Yu. The significance of the symmetry theory on the modeling biologically active nanocomplexes functioning. MSU digest, no. 1, 2005, p. 34-41. (In Russ.)]
7. Papulov Yu.G., Papulova D.R. Stroenie molekul i fizicheskie svoystva. Tver': Tverskoy gosudarstvennyy universitet, 2010, 280 s. [Papulov Yu.G., Papulova D.R. The molecules formation and the physical properties. Tver: Tver State University, 2010, 280 p. (In Russ.)]
8. Vasil'eva L.Yu., Romanova E.Yu. Kvantovo-himicheskoe modelirovanie nelineynyh processov fermentov. Vestnik NNGU: Matematicheskoe modelirovanie i optimal'noe upravlenie, 2006, s. 13-18. [Vasil'eva L.Yu., Romanova E.Yu. Quantum-chemical modeling of nonlinear ferment processes. NNSU journal: Mathematical modeling and optimal management, 2006, pp. 13-18. (In Russ.)]
9. Vasil'eva L.Yu., Romanova E.Yu. Bionanokompleksy - nelineynye samoorganizuyuschiesya sistemy. Sb. nauchn. tr. «Fundamental'nye fiziko-matematicheskie problemy i modelirovanie tehniko-tehnologicheskih sistem», 2013, № 16, t. 2, s. 35-41. [Vasil'eva L.Yu., Romanova E.Yu. Bionanocomplexes - nonlinear selforganizering systems. The fundamental physico-mathematical problems and modeling of technical and technological systems, 2013, no. 16, vol. 2, pp. 35-41. (In Russ.)]
10. Vasil'eva L.Yu., Romanova E.Yu. The modeling problem of the electron structure and quantum-chemical functioning mechanism of the bio-nanocomplexes active centers. Mathematical models of non-linear phenomena, processes and systems: from molecular scale to planetary atmosphere, 2014, ch. 25, pp. 427-440.
11. Vasil'eva L.Yu., Romanova E.Yu. Analiz informativnosti kvantovo-himicheskih modeley bionanokompleksov. Mater. mezhdunar. mezhdiscipl. nauch. konf. «Sinergetika v estestvennyh naukah. Shestye Kurdyumovskie chteniya», Tver', 2010, s. 137-139. [Vasil'eva L.Yu., Romanova E.Yu. The analysis of the quantum-chemical bionanocomplexes models information content. Proceedings of the international interdisciplinary scientific conference «Sinergetic in the natural Sciences. Sixth reading named after Kurdyumov», 2010, pp. 137-139. (In Russ.)]
12. Vasil'eva L.Yu., Uvarova L.A., Romanova E.Yu. Specificheskie svoystva metallsoderzhaschih fermentativnyh kompleksov, svyazannyh s informacionnymi processami. Sb. nauchn. tr. «Fundamental'nye fiziko-matematicheskie problemy i modelirovanie tehniko-tehnologicheskih sistem», 2016, № 17, s. 70-78. [Vasil'eva L.Yu., Uvarova L.A., Romanova E.Yu. The specific properties of the metalcontaining fermentative complexes, connected with information processes. The fundamental physico-mathematical problems and modeling of technical and technological systems, 2016, no. 17, pp. 70-78. (In Russ.)]
13. Vasil'eva L.Yu., Uvarova L.A., Romanova E.Yu. Modelirovanie mezo- i nanoob'ektov v razlichnyh sredah i polyah. Tver': OOO «Laboratoriya delovoy grafiki», 2010, 201 s. [Vasil'eva L.Yu., Uvarova L.A., Romanova E.Yu. The meso- and nanoobjects modeling in different mediums and fields. Tver: OOO «Laboratory of the business drawing», 2010, 201 p. (In Russ.)]
14. Chernavskiy D.S., Chernavskaya N.M. «Belok-mashina». Biologicheskie molekulyarnye konstrukcii. M.: Izdatel'stvo «Yanus - K», 1999, 256 s. [Chernavskii D.S., Chernavskaya N.M. «Protein-machine». The biological macromolecular construction. M.: «Yanus-K», 1999, 256 p. (In Russ.)]
15. Chernavskaya N.M., Chernavskiy D.S. Tunnel'nyy transport elektronov v fotosinteze. M.: Izdatel'stvo Moskovskogo universiteta, 1977, 176 s. [Chernavskaya N.M., Chernavskii D.S. The electrons tunnel transfer in the photosynthesis. M.: Publishing House of Moscow University, 1977, 176 p. (In Russ.)]
