QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX
Abstract
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.
About the Authors
V. V. Barkaline
Белорусский национальный технический университет
Russian Federation
Russian Federation
Y. V. Douhaya
Белорусский национальный технический университет
Russian Federation
Russian Federation
O. A. Kozlova
Белорусский государственный университет информатики и радиоэлектроники
Russian Federation
Russian Federation
References
1. Farrington, K. Predicting the performance of molecularly imprinted polymers: Selective extraction of cafeine by molecularly imprinted solid phase extraction / K. Farrington, E. Magner, F. Regan // Analytica Chimica Acta. – 2006. – Vol. 566. – P. 60–68.
2. Jurema, M.W. Ability of the PM3 Quantum-Mechanical Method to Model Intermolecular Hydrogen Bonding between Neutral Moleculs / M.W. Jurema, G.C. Shields // Journal of Computational Chemistry. – 1993. – Vol. 14, № 1. – P. 89–104.
3. Lakka, A. Fabrication and characterization of tri-oacetiladenosine imprinted polymers for screening and isolation of protein kinase inhibitors / A. Lakka // Biomaterials and bionanomaterial, may 2-9 2010. – Iraklion, Crete: Greece Book of Abstract, 2010. – P. 28.
4. NWChem user support [Electronic resource]. – Mode of access : http://www.nwchemsw. org/index.php/QMMM_Parameters. – Date of access: 01.06.2012.
5. Бурштейн, К.Я. Квантово-механические расчеты в органической химии и молекулярной спектроскопии / К.Я. Бурштейн, П.П. Шорыгин. – М. : Наука, 1989. – 98 с.
6. Senn, H.M. QM/MM Methods for Biomolecular Systems / H.M. Senn, W. Thiel //Angew. Chem. Int. Ed. – 2009. – Vol. 48. – P. 1198–1229.
7. Lakka, A. Application of molecularly imprinted polymers (MIP) in drug discovery inhibitors / A. Lakka, A. Tsakalof // Biomaterials and bionanomaterial, may 2-9 2010. – Iraklion, Crete, Greece Book of Abstract., 2010. – P. 28.
Review
For citations:
Barkaline V.V., Douhaya Y.V., Kozlova O.A. QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX. Informatics. 2013;(1):26-35. (In Russ.)
Views: 992
Email this article 