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UDK: 004.942

2013. - V. 27. - N 1(141). - P. 17-22

Artem Evgenievich Lebedev, Julia Vladimirovna Lazareva, Viktorija Igorevna Saprina, Anton Michailovich Katalevich,

Application of molecular modeling for prediction of adsorption possibility of active components on aerogels of different nature

Results of theoretical and experimental studies of adsorption of the active substance on aerogels of different nature are presented in this work. Using one of the methods of molecular modeling, molecular docking, to predict the adsorption value of ibuprofen on aerogels of different nature is shown. The difference in the binding energy of the system active component aerogel provides the corresponding difference in the magnitude of adsorption that is experimentally confirmed.

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First page of the article:

Применение метода молекулярного моделирования для прогнозирования возможности адсорбции активных веществ на поверхность аэрогелей различной природы

References

  1. Efremov R.G., Shaytan K.V. Molekulyarnoe modelirovanie nanoi biostruktur: uchebno-metodicheskiy kompleks dlya magistrov po discipline. _ M.: Institut AyTi. 2011. 127 s.
  2. Pyrkov T.V., Ozerov I.V., Balickaya E.D., Efremov R.G. Molekulyarnyy doking: rol nevalentnyh vzaimodyaystviy v obrazovanii kompleksov belkov s nukleotidami i peptidami // Bioorganicheskaya himiya. T. 36. _ 4. 2010. S.482_492.
  3. Lebedev A., Katalevich A., Malinina V., Menshutina N. Supercritical drying: equipment, experiment, modeling // 6th Nordic Drying Conference: Proceedings of Conference, elektr. resurs (CD-ROM). Taastrup. Denmark. 2013.

Keywords

active component   adsorption   aerogel   ibuprofen   molecular docking   Molecular modeling   адсорбция   активное вещество   аэрогель   ибупрофен   Молекулярное моделирование   молекулярный докинг  


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