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http://earchive.tpu.ru/handle/11683/1515| Title: | Estimation of interaction energy of some functional groups of medical substances with protein molecules in water condition |
| Authors: | Bondarev, А. А. Smirnov, I. V. |
| Keywords: | estimation; energy; interaction; functional groups; medical substances; protein molecules; water condition; quantum-chemical method; nonempirical method; energetic effects; complexes; organic substances; thermodynamics; complex formation; replacement; water; solvated molecules; proteins; organic compounds; hydrogen bonds; hydrophobic effects; strength |
| Issue Date: | 2006 |
| Publisher: | Томский политехнический университет |
| Citation: | Bondarev А. А. Estimation of interaction energy of some functional groups of medical substances with protein molecules in water condition / А. А. Bondarev, I. V. Smirnov // Bulletin of the Tomsk Polytechnic University. — 2006. — Vol. 309, № 4. — [P. 93-95]. |
| Abstract: | The basic energetic effects when forming organic substance complexes with protein molecules which determine thermodynamics of this process are examines using nonempirical quantum-chemical DFT method. Complex formation is considered as a replacement of water in solvated protein and organic compound molecules. Determinative role of strong hydrogen bonds and hydrophobic effect in strength of the complexes is shown. |
| URI: | http://earchive.tpu.ru/handle/11683/1515 |
| Appears in Collections: | Известия Томского политехнического университета. Инжиниринг георесурсов |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| bulletin_tpu-2006-309eng-4-22.pdf | 280,02 kB | Adobe PDF | View/Open |
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