ИСТИНА

The emergence of method of (co)polymers synthesis by controlled radical polymerization has opened new opportunities for preparation of previously not existing macromolecules that can simulate the basic functions of enzymes [1]. In this regard, it is important to predict and then synthesize a sequence on the base of non-biological building blocks, which would be able to form by self-assembly the functional nanostructures - synthetic globules with the catalytically-active groups localized on their surface. The aim of this work is to develop a model for predicting the conditions of the experimental synthesis of block-AB-copolymers based on N-vinylcaprolactam (VCL) and N-vinylimidazole (VI), which can serve as the basic model for artificial enzyme-globules. In this case, our computer simulation can reproduce the main features of the experimental synthesis, which is carried out in two stages: 1) the synthesis of polyVCL blocks, 2) an adherence of polyVCL and polyVCL-VI (co)polymer blocks to polyVCL-blocks in "good" solvent (dimethylformamide) for VCL and VI. To implement the computer model, we use the method of the dissipative particle dynamics, which is mesoscopic simulation technique. The main parameters of the constructed model: a copolymer chain length (N), a portion of polar comonomers in the reaction mixture (fP) and a length of the first polyVCL block (L). The chains obtained are collapsed in water media, which is "poor" solvent for the VCL-units and "good" one for the VI-units to test their ability to form the soluble globules. On the basis of these results we can conclude that 1) chains with N ≤ 100 are too short to form "core-shell" globules, 2) compact globular structures occur when N = 200 or 400, fP ≤ 0.7 and the fraction of polyVCL block in overall chain is about 25%. Acknowledgement. We are grateful to the Supercomputer Center of the Lomonosov Moscow State University for providing the supercomputer resources for calculations. The study was supported by the Russian Science Foundation (project no. 14–13–00544) and performed at the Nesmeyanov Institute of Organoelement Compounds RAS. [1] Barabanova, A.I., Doklady Chemistry, – 2015. – V. 465. – P. 253-256.