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Supercomputer «Lomonosov» helped to find a remedy for pesticides and bacteria

Chemists from the Moscow State University used calculations on a university supercomputer to help rid the soil of pollution.
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Members of the Faculty of Chemistry of Moscow State University named after M.V. Lomonosov accelerated the decay of molecules of organophosphorous pesticides in the soil and also reduced the antibiotic resistance of the bacteria living there using an organophosphate hydrolase enzyme. Methods to increase its activity were determined using computer algorithms. The results of the work are described in three scientific articles published in the following publications: International Journal of Environmental Research and Public Health, Jundishapur Journal of Natural Pharmaceutical Products, and Catalysts.

Organophosphate pesticides can be decomposed into simpler molecules using an organophosphate hydrolase enzyme. But it’s not enough to just enter this enzyme into the soil, you need to stabilise the molecules of organophosphate hydrolase in such a way that they retain their activity. Scientists have modelled ways to achieve this on the supercomputer «Lomonosov», owned by Moscow State University.

Calculations have shown that the best way to stabilise organophosphate hydrolase is to attach chains of numerous amino acids to its molecules, namely glutamic and aspartic acids. Complexes of the enzyme with such chains were applied to a cheap and widespread carrier — a zeolite. Tests were carried out in soil containing FOS-pesticide chlorpyrifos at a concentration of 100 mg per kg. After zeolite containing the enzyme were entered into the soil, the chlorpyrifos content in the soil was measured every few hours. In just three days, the entire pesticide content decomposed.

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