QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
A QM/MM method for pre-polymerization complex computer modeling followed by an insilica research of bimolecular properties of imprinted polymers can be applied to optimize and estimate the efficiency of imprinted polymers fabrication and usage under various conditions. Isolated pre-polymerization co...
| Main Authors: | , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
The United Institute of Informatics Problems of the National Academy of Sciences of Belarus
2016-09-01
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| Series: | Informatika |
| Online Access: | https://inf.grid.by/jour/article/view/30 |
| Summary: | A QM/MM method for pre-polymerization complex computer modeling followed by an insilica research of bimolecular properties of imprinted polymers can be applied to optimize and estimate the efficiency of imprinted polymers fabrication and usage under various conditions. Isolated pre-polymerization complex modeling of 3-o-acetiladenosine with various number of monomers of acrilamid, metacrilic acid and 3-vinyl benzol acid and with different molar ratio is carried out. The results of QM/MM modeling are compared with the SCF method results in terms of computer resource consumption and parallelization efficiency. |
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| ISSN: | 1816-0301 |