Quantum Investigations at Cluster "SKIF"

"SKIF" allows to fulfil high perfomance quantum computations. It significantly reduces a research period. The intensive investigations of reactivity of organic compounds are realized for the search of synthetic ways of new perspective drugs.

At present, the computation time of ab initio (MP2/6-31G(d,p) and DFT B3LYP/6-31(d,p)) quantum computations fulfilled at cluster "SKIF" is 2094 h. 46 min. in total (more than 87 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 19451 h. 19 min. or more than 810 days of unbroken computation. The time is approximate and determined by the spot check.

The quantum computations fulfilled at cluster "SKIF" include the geometry optimization and calculations of orbital, charge and energy characteristics of 44 heterocyclic compounds. The results of computations are the important part of Ph.D. thesis of M.A.Grishina.

A set of quantum computations of conformational and tautomeric states of antiinflammators are made in collaboration with Universitat Tubingen (Mikuchina K., Potemkin V., Grishina M., Laufer S. 3D QSAR analysis and pharmacophore modelling of p38 MAP kinase inhibitors using BiS algorithm// Arch. Pharm. Pharm. Med. Chem.- 2002.- V. 335.- N 1.- P. C74). The computation time for these compounds from the beginning of 2003 is 1084 h. 33 min (about 45 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 12036 h. 27 min. (more than 502 days) of unbroken computation (!!! it's more than the total number of days from the beginning of 2003). The results of the work are presented at the conference "DPhg- Doktorandentagung 2003", Heinrich-Heine- Universitat, Dusseldorf, Germany, 07Marz-09Marz, 2003.

Quantum computations of supramolecular heterocyclic complexes which are prospective organic paramagnetics are started in collaboration with Novosibirsk Institute of Organic Chemistry of Siberian Branch of Russian Academy of Sciences and University of Bremen. The computation time for these compounds is 699 h. 58 min. (more than 29 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time 4752 h. 22 min. or about 198 days of unbroken computation.

Quantum investigations of electronic and energy states of di- and tricarbonyl compounds are started in collaboration with Institute of Organic Synthesis of Ural Branch of Russian Academy of Sciences (Ekaterinburg). The results of computations will be a part of D.Sci. thesis of Ya.V.Burgart. Degree thesis has been defended 24.05.2004. The computation time for these compounds is 300 h. 43 min. (about 13 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 2199 h. 43 min. (about 92 days) of unbroken computation.

Theoretical investigations of luminescent properties of heterocyclic compouds are started in collaboration with Institute of Organic Synthesis of Ural Branch of Russian Academy of Sciences (Ekaterinburg) and Ural Polytechnical Institute. The results of computations will be a part of Ph.D. thesis of L.I.Tarkhov. The computation time for these compounds is 398 h. 25 min. (about 17 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 3199 h. 15 min. (more than 133 days) of unbroken computation.

Theoretical investigations of porphirine complexes are started in collaboration with Institute of Solution Chemistry of Russian Academy of Sciences. The computation time for these compounds is 47 h. 55 min. (about 2 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 196 h. 54 min. (more than 8 days) of unbroken computation.

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In 2003 total computation time for all problems is 1464 h. 41 min. (more than 61 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 14673 h. 04 min. (about 611 days) of unbroken computation.

In 2004 total computation time for all problems is 1146 h. 51 min. (about 48 days). The analogous computations at the AMD Athlon 1200 computer would employ a computation time of 7709 h. 37 min. or more than 321 days of unbroken computation.

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