A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.     

A novel heterocyclic system — dihydro-2H-1,5,2,4-dioxadiazine. 2,4-Dimethyldihydro-2H-1,5,2,4-dioxadiazine hydrochloride: synthesis and NMR study

The first representative of a novel heterocyclic system, namely, 2,4-dimethyldihydro-2H-1,5,2,4-dioxadiazine hydrochloride, was synthesized.     

Structurally Controlled Porphyrin-Aggregation Process in Phospholipid Membranes

Abstract— Structurally controlled aggregation course for five porphyrins (etioporphyrin [EP], 5-mono- and 5,15-di-[ p -tol-yl]etioporphyrin [TP and DTP], 5,10,15,20-tetrakis[ p -tol-y1]porphin [TTP], and 5,10,15,20-tetrakis[3,5-di- tert -bu-tylphenyl]porphin [TBP]) in dipalmitoyl-phosphatidyl-choline liposomes has been monitored by fluorescence and absorption spectroscopy. While TBP shows no tendency to aggregate in liposomes, EP, TP, DTP and TTP form a porphyrin-enriched domain in membrane interior with time. The further aggregation steps within porphyrin clusters resulting in formation of stacked porphyrin aggregates have been observed for EP, TP and DTP.     

Alkylation of salts ofN-nitrohydroxylamines with chloromethylnitramines

The reactions of Ag-salts ofN-nitmhydroxyumines withN-methyl-N-chloromethylnitramine afford mainly products ofO-alkylation, whereas the reactions of the corresponding Li-, Na-, K-, Mg-, and NH₄-sals in the presence of tetrabutylammonium (TBAB) give mainly products ofN-alkylation. The reactions of the corresponding. NH₄-salts with bis-(chloromethyl)nitramine in the presence of TBAB lead solely to products ofO-alkylation. Increasing in the amount of TBAB results in the appearance of theN-isomer.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1740–1744, July, 1996.     

Synthesis of energetic compounds bearing a (3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy group

Russian Chemical Bulletin - Energetic compounds containing a new explosophoric fragment, (3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy group, and furazan rings linked by azo and azoxy bridges were...