QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX

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...

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Main Authors: V. V. Barkaline, Y. V. Douhaya, O. A. Kozlova
Format: Article
Language:Russian
Published: The United Institute of Informatics Problems of the National Academy of Sciences of Belarus 2016-09-01
Series:Informatika
Online Access:https://inf.grid.by/jour/article/view/30
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spelling doaj-8a5e1c600c764ecdad71dc1b9ab4763d2021-07-28T21:07:21ZrusThe United Institute of Informatics Problems of the National Academy of Sciences of Belarus Informatika1816-03012016-09-0101263529QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEXV. V. Barkaline0Y. V. Douhaya1O. A. Kozlova2Белорусский национальный технический университетБелорусский национальный технический университетБелорусский государственный университет информатики и радиоэлектроникиA 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.https://inf.grid.by/jour/article/view/30
collection DOAJ
language Russian
format Article
sources DOAJ
author V. V. Barkaline
Y. V. Douhaya
O. A. Kozlova
spellingShingle V. V. Barkaline
Y. V. Douhaya
O. A. Kozlova
QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
Informatika
author_facet V. V. Barkaline
Y. V. Douhaya
O. A. Kozlova
author_sort V. V. Barkaline
title QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
title_short QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
title_full QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
title_fullStr QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
title_full_unstemmed QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
title_sort qm/mm modeling of taa imprinted polymers pre-polymerization complex
publisher The United Institute of Informatics Problems of the National Academy of Sciences of Belarus
series Informatika
issn 1816-0301
publishDate 2016-09-01
description 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.
url https://inf.grid.by/jour/article/view/30
work_keys_str_mv AT vvbarkaline qmmmmodelingoftaaimprintedpolymersprepolymerizationcomplex
AT yvdouhaya qmmmmodelingoftaaimprintedpolymersprepolymerizationcomplex
AT oakozlova qmmmmodelingoftaaimprintedpolymersprepolymerizationcomplex
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