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Найдены 24 публикации
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Статья
Prokhorov E., Bekker A., Perevoznikov A. et al. Mendeleev Communications. 2015. Vol. 25. P. 214-215.

3D-QSAR and molecular docking were applied to predict inhibitory activity of 196 compounds towards poly-(ADP-riboso)-polymerase-1 (PARP). Proportion of experimentally active ligands was higher among compounds with good rankings from both methods (57%) compared to compounds scored as inactive by at least one method (40% for docking-active, QSAR-inactive compounds).

Добавлено: 2 декабря 2015
Статья
Vitalii Yu. Kotov, Ilyukhin A. B., Sadovnikov A. A. et al. Mendeleev Communications. 2017. Vol. 27. No. 3. P. 271-273.
Добавлено: 17 октября 2018
Статья
Mikhaylov A. A., Khomutova Y. A., Arkhipov D. E. et al. Mendeleev Communications. 2014. Vol. 24. No. 6. P. 374-376.
Добавлено: 30 сентября 2020
Статья
Chusov D., Tsygankov A., Makarova M. Mendeleev Communications. 2018. Vol. 28. No. 2. P. 113-122.
Добавлено: 26 июня 2019
Статья
Medvedev M., Novikov F., Bushmarinov I. et al. Mendeleev Communications. 2017. Vol. 27. No. 5. P. 500-502.
Добавлено: 7 ноября 2018
Статья
Efremov R., Дубовский П. В., Воронцова О. В. et al. Mendeleev Communications. 2015. Vol. 25. No. 1. P. 70-71.
Добавлено: 21 июля 2015
Статья
Svitanko Igor, Stroylov V. Mendeleev Communications. 2020. Vol. 30. No. 4. P. 419-420.
Добавлено: 31 августа 2020
Статья
Медведев М. Г., Kuznetsov N. Y., Malishev V. I. et al. Mendeleev Communications. 2019. Vol. 29. P. 190-193.
Добавлено: 12 октября 2019
Статья
Vladimir A. Korshun. Mendeleev Communications. 2017. Vol. 27. No. 5. P. 446-447.
Добавлено: 8 ноября 2019
Статья
Svitanko I., Стахеев А. Ю., Рассолов А. В. et al. Mendeleev Communications. 2017. Vol. 27. No. 6. P. 615-617.
Добавлено: 26 октября 2018
Статья
Vitalii Yu. Kotov, Tolstykh M. V., Nelyubina Y. V. Mendeleev Communications. 2017. Vol. 27. No. 1. P. 78-81.
Добавлено: 17 октября 2018
Статья
Svitanko I., Medvedev M. G., Panova M. V. et al. Mendeleev Communications. 2017. Vol. 27. No. 3. P. 224-227.

A combination of the common quantum mechanics based transition state theory and exhaustive conformational search for the modeling of difficult reactions with hundreds of competing transition states is proposed. This approach is applied to study all transition state conformations of a reaction occurring in the catechol O-methyltransferase (COMT) active site in the absence of a major part of the enzyme, and the results are compared to the recent QM/MM modeling of this reaction within the enzyme. The main points of the method are (i) constraining of forming bonds upon conformer generation and (ii) preliminary constrained optimizations of located conformations to minima using a quantum mechanical method. Importantly, this methodology is applicable to the quantum mechanical part in QM/MM calculations and can reduce demand for large sampling in difficult cases.

Добавлено: 25 декабря 2018
Статья
Polunin E., Pogodina Y., Prikhno I. et al. Mendeleev Communications. 2019. Vol. 29. No. 6. P. 661-662.
Добавлено: 18 ноября 2019
Статья
Yaroslavtsev A. B., Polunin E.V. П. Е., Prikhno I.A. П. И. et al. Mendeleev Communications. 2020. Vol. 29. P. 661-662.

A new perfluorinated sulfocationic polymer and a membrane based thereon have been produced using the thermally initiated high-pressure polymerization. The proton conductivity of obtained material is higher than that of commercial Nafion membranes and reaches 57 mS cm−1 at 21 C and 114 mS cm−1 at 79 C.

Добавлено: 31 августа 2020
Статья
Vitalii Yu. Kotov, Simonenko N. P., Ilyukhin A. B. Mendeleev Communications. 2017. Vol. 27. No. 5. P. 454-455.
Добавлено: 17 октября 2018
Статья
Trainov K., Salikov R., Platonov D. et al. Mendeleev Communications. 2020. Vol. 30. No. 5. P. 647-649.
Добавлено: 14 октября 2020
Статья
Медведев М. Г., Marjewski A. A., Gerasimov I. S. et al. Mendeleev Communications. 2018. Vol. 28. No. 3. P. 225-235.
Добавлено: 12 октября 2019
Статья
Vitalii Yu. Kotov, Ilyukhin A. B., Buikin Petr A. et al. Mendeleev Communications. 2019. Vol. 29. No. 5. P. 537-540.
Добавлено: 2 августа 2019
Статья
Rusina P., Titov, I.Y, Stroylov V. et al. Mendeleev Communications. 2020. Vol. 30. No. 4. P. 430-432.

Although CDK7 inhibitors are considered to be potential anticancer drugs, all inhibitors developed so far have significant disadvantages preventing their further use. We have developed a new CDK7 inhibitor scaffold lacking hepatotoxicity using molecular dynamics (MD) and free energy perturbation (FEP/MD) methods, and were able to double its binding affinity after additional research. The combination of MD and FEP/MD methods was shown to be a valuable instrument for the development of novel and potent CDK7 inhibitors for anticancer therapy.

Добавлено: 15 октября 2020
Статья
Svitanko I., Novikov F. N., Rusina P. V. et al. Mendeleev Communications. 2020. Vol. 30. No. 4. P. 430-432.
Добавлено: 6 сентября 2020
Статья
Trainov K., Salikov R., Luponosov Y. et al. Mendeleev Communications. 2019. Vol. 29. No. 3. P. 304-306.
Добавлено: 14 октября 2020
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