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Sequence Design of Copolymers with Special Functional Properties

Conformation-dependent sequence design (engineering) of AB-copolymers. AB-copolymers with special ``protein-like'' primary structure. Long-range correlations in the primary structure of copolymers. AB-copolymers with ``adsorption-tuned'' primary structure. Copolymers generated via multiple-coloring procedure. Sequence design of copolymers in the problems of protein folding and prebiological evolution of macromolecules. Experimental realizations of synthetic copolymers with sequence design.

Representative publications in 1992-2012:
1. A.R. Khokhlov, P.G. Khalatur. Protein-like Copolymers: Computer Simulation. Physica A, 1998, v.249, p.253.
2. P.G. Khalatur, V.A. Ivanov, N.P. Shusharina, A.R. Khokhlov. Protein-like Copolymers: Computer Simulation. Russ. Chem. Bull., 1998, v.47, p.855.
3. A.R. Khokhlov, V.A. Ivanov, N.P. Shusharina, P.G. Khalatur. Engineering of Synthetic Copolymers: Protein-Like Coplymers. In:The Physics of Complex Liquids, F. Yonezawa, K. Tsuji, K. Kaji, M. Doi, T. Fujiwara, Eds. Singapore: World Scientific, 1998.
4. E.A. Zheligovskaya, P.G. Khalatur, A.R. Khokhlov. Properties of AB Copolymers with a Special Adsorption-Tuned Primary Structure. Phys. Rev. E, 1999, v.59, p.3071.
5. A.R. Khokhlov, P.G. Khalatur. Conformation-Dependent Sequence Design (Engineering) of AB Copolymers. Phys. Rev. Lett., 1999, v.82, p.3456.
6. V.A. Ivanov, A.V. Chertovich, A.A. Lazutin, N.P. Shusharina, P.G. Khalatur, A.R. Khokhlov. Computer Simulation of Globules with Microstructure. Macromol. Symposia, 1999, v.146, p.259.
7. A.V. Chertovich, V.A. Ivanov, A.A. Lazutin, A.R. Khokhlov. Sequence design of biomimetic copolymers: Modeling of membrane proteins and globular proteins with active enzymatic center. Macromol. Symp., 2000, v.160, p.41.
8. N.A. Denesyuk, I.Ya. Erukhimovich. Adsorption of a Correlated Random Copolymer Chain at a Liquid-liquid Interface. J. Chem. Phys., 2000, v.113, p.3894.
9. V.I. Lozinskii, I.A. Simenel, E.A. Kurskaya, V.K. Kulakova, V.Ya Grinberg, A.S. Dubovik, I.Yu. Galaev, B. Mattiasson, A.R. Khokhlov. Synthesis and Properties of a "Protein-Like" Copolymer. Doklady Akademii Nauk, 2000, v.375, p.637.
10. E.N. Govorun, V.A. Ivanov, A.R. Khokhlov, P.G. Khalatur, A.L. Borovinsky, A.Yu. Grosberg. Primary Sequences of Proteinlike Copolymers: Levy-Flight-Type Long-Range Correlations. Phys. Rev. E, 2001, v.64, p.040903.
11. A.R. Khokhlov, A. Grosberg, P.G. Khalatur, V.A. Ivanov, E.N. Govorun, A.V. Chertovich, A.A. Lazutin. Conformation-Dependent Sequence Design of Protein-Like AB-Copolymers. In: Proceedings of the International School of Physics "Enrico Fermi", IOS Press, 2001, p. 313.
12. J.M.P. van den Oever, F.A.M. Leermakers, G.J. Fleer, V.A. Ivanov, N.P. Shusharina, A.R. Khokhlov, P.G. Khalatur. Coil-globule transition for regular, random, and specially designed copolymers: Monte Carlo simulation and self-consistent field theory. Phys. Rev. E, 2002, v.65, p.041708.
13. Y.A. Kriksin, P.G. Khalatur, A.R. Khokhlov. Reconstruction of Protein-Like Globular Structure for Random and Designed Copolymers. Macromol. Theory Simul., 2002, v.11, p.213.
14. L.V. Zherenkova, S.K. Talitskikh, P.G. Khalatur, A.R. Khokhlov. Self-Organisation of Quasi-Random Copolymers. Doklady Akademii Nauk, 2002, v.382, p.358.
15. A.R. Khokhlov, V.A. Ivanov, A.V. Chertovich, A.A. Lazutin. Conformation-Dependent Sequence Design of Copolymers. Example of Bio-Evolution Mimetics Approach. In: Structure and Dynamics of Confined Polymers, J.J Kasianovicz et al., (eds), Kluwer Academic Publishers, 2002.
16. A.V. Chertovich, V.A. Ivanov, B.G. Zavin, A.R. Khokhlov. Conformation-Dependent Sequence Design of HP Copolymers: An Algorithm Based on Sequential Modifications of Monomer Units. Macromol. Theory Simul., 2002, v.11, p.751.
17. A.R. Khokhlov, P.G. Khalatur, V.A. Ivanov, A.V. Chertovich, A.A. Lazutin. Conformation-Dependent Sequences Design: a Review of the Method and Recent Theoretical and computer Simulation Results. SIMU Newsletter, 2002, v.4, p.79.
18. A.V. Berezkin, P.G. Khalatur, A.R. Khokhlov. Computer Modeling of Synthesis of Proteinlike Copolymer via Copolymerization with Simultaneous Globule Formation. J. Chem. Phys., 2003, v.118, p.8049.
19. S.I. Kuchanov, T.V. Zharnikov, A.R. Khokhlov. Statistics of Copolymer Sequences Obtained by Polymeranalogous Reactions of Homopolymer Globules. Eur. Phys. J. E, 2003, v.10, p.93.
20. P.G. Khalatur, V.V. Novikov, A.R. Khokhlov. Conformation-Dependent Evolution of Copolymer Sequences. Phys. Rev. E, 2003, v.67, p.051901.
21. P.G. Khalatur, A.R. Khokhlov, D.A. Mologin, P. Reineker. Aggregation and Counterion Condensation in Solution of Charged Proteinlike Copolymers: A Molecular-Dynamics Study. J. Chem. Phys., 2003, v.119, p.1232.
22. Yu.S. Velichko, P.G. Khalatur, A.R. Khokhlov. Molecular Dispenser: Conformation-Dependent Design Approach. Macromolecules, 2003, v.36, p.5047.
23. A.V. Chertovich, V.A. Ivanov, A.R. Khokhlov, J. Bohr. Monte Carlo Simulation of AB-Copolymers with Saturating Bonds. J. Phys.: Condens. Matter, 2003, v.15, p.3013.
24. S.I. Kuchanov, A.R. Khokhlov. Copolymers with Designed Proteinlike Sequences Obtained by Polymeranalogous Transformations of Homopolymer Globules. J. Chem. Phys., 2003, v.118, p.4672.
25. L.V. Gusev, V.V. Vasilevskaya, V.Yu. Makeev, P.G. Khalatur, A.R. Khokhlov. Segmentation of Heteropolymer Sequences Specifying Subsequences with Different Composition and Statistical Properties. Macromol. Theory Simul., 2003, v.12, p.604.
26. V.I. Lozinsky, I.A. Simenel, V.K. Kulakova, E.A. Kurskaya, T.A. Babushkina, T.P. Klimova, T.V. Burova, A.S. Dubovik, V.Ya. Grinberg, I.Yu. Galaev, B. Mattiasson, A.R. Khokhlov. Synthesis and Studies of N-Vinylcaprolactam/N-Vinylimidazole Copolymers that Exhibit the "Proteinlike" Behavior in Aqueous Media. Macromolecules, 2003, v.36, p.7308.
27. V.V. Vasilevskaya, P.G. Khalatur, A.R. Khokhlov. Conformational Polymorphism of Amphiphilic Polymers in a Poor Solvent. Macromolecules, 2003, v.36, p.10103.
28. E.N. Govorun, A.R. Khokhlov, A.N. Semenov. Stability of Dense Hydrophobic-Polar Copolymer Globules: Regular, Random and Designed Sequences. Eur. Phys. J. E, 2003, v.12, p.255.
29. Yu. Kriksin, P. Khalatur, A. Khokhlov. The Influence of Hydrogen Bonds on the Globular Structure of HP-Copolymers. Macromol. Symposia, 2003, v.201, p.21.
30. A.V. Chertovich, E.N. Govorun, V.A. Ivanov, P.G. Khalatur, A.R. Khokhlov. Conformation-Dependent Sequence Design: Evolutionary Approach. Eur. Phys. J. E, 2004, v.13, p.15.
31. V.V. Vasilevskaya, A.A. Klochkov, A.A. Lazutin, P.G. Khalatur, A.R. Khokhlov. HA (Hydrophobic/Amphiphilic) Copolymer Model: Coil-Globule Transition versus Aggregation. Macromolecules, 2004, v.37, p.5444.
32. A.R. Khokhlov, P.G. Khalatur. Biomimetic Sequence Design in Functional Copolymers. Current Opinion in Solid State and Material Science, 2004, v.8, p.3.
33. N.Yu. Starovoitova, P.G. Khalatur, A.R. Khokhlov. Copolymers with Long-Range Correlations: Sequence Design near a Surface. In: Forces, Growth and Form in Soft Condensed Matter: At the Interface between Physics and Biology. Eds. A.T. Skjeltorp and A.V. Belushkin, Kluwer Academic Publishers, 2004, pp.113-134.
34. P.G. Khalatur, A.V. Berezkin, A.R. Khokhlov. Computer-Aided Conformation-Dependent Design of Copolymer Sequences. Recent Res. Devel. Chem. Phys., 2004, v.5, p.1.
35. A.R. Khokhlov. Functional Copolymer Macromolecules: Design, Characterization and Properties. In: Modification and Blending of Synthetic and Natural Macromolecules, Eds. F. Ciardelli and S. Penczek, Kluwer Academic Publishers, 2004, pp.283-291.
36. I.M. Okhapkin, L.M. Bronstein, E.E. Makhaeva, V.G. Matveeva, E.M. Sulman, M.G. Sulman, A.R. Khohklov. Thermosensitive Imidazole-Containing Catalysts in Hydrolytic Decomposition of p-Nitrophenylacetate. Macromolecules, 2004, v.37, p.7879.
37. D.A. Mologin, P.G. Khalatur, A.R. Khokhlov, P. Reineker. Charged Designed Copolymers in the Presence of Multivalent Counterions: a Molecular Dynamics Study. New J. Phys., 2004, v.6, p.133.
38. A.V. Berezkin, P.G. Khalatur, A.R. Khokhlov, P. Reineker. Molecular Dynamics Simulation of the Synthesis of Protein-Like Copolymers Via Conformation-Dependent Design. New J. Phys., 2004, v.6, p.44.
39. A.R. Khokhlov, A.V. Berezkin, P.G. Khalatur. Computer Modeling of Radical Copolymerization under Unusual Conditions. J. Polym. Sci. Chemistry, 2004, v.42, p.5339.
40. A.V. Chertovich, V.A. Ivanov, A.R. Khokhlov, Y. Bor. Copolymers with saturating bonds: Computer simulation. Russian journal of physical chemistry, 2004, v.78, p.1945.
41. N.Yu. Starovoitova, A.V. Berezkin, Yu.A. Kriksin, O.V. Gallyamova, P.G. Khalatur, A.R. Khokhlov. Modeling of Radical Copolymerization near a Selectively Adsorbing Surface: Design of Gradient Copolymers with Long-Range Correlations. Macromolecules, 2005, v.38, p.2419.
42. A.R. Khokhlov, P.G. Khalatur. Solution Properties of Charged Hydrophobic/Hydrophilic Copolymers. Curr. Opin. in Colloid and Interface Sci., 2005, v.10, p.22.
43. A.R. Khokhlov, A.N. Semenov, A.V. Subbotin. Shape Transformations of Protein-Like Copolymer Globules. Eur. Phys. J. E, 2005, v.17, p.283.
44. Yu.A. Kriksin, P.G. Khalatur, A.R. Khokhlov. Adsorption of Multiblock Copolymers onto a Chemically Heterogeneous Surface: A Model of Pattern Recognition. J. Chem. Phys., 2005, v.122, p.114703.
45. P.G. Khalatur, A.R. Khokhlov. Computer-Aided Conformation-Dependent Design of Copolymer Sequences. Adv. Polym. Sci., 2006, v.195, p.1.
46. I.M. Okhapkin, E.E. Makhaeva, A.R. Khokhlov. Water Solutions of Amphiphilic Polymers: Nanostructure Formation and Possibilities for Catalysis. Adv. Polym. Sci., 2006, v.195, p.177.
47. V.V. Vasilevskaya, V.A. Markov, P.G. Khalatur, A.R. Khokhlov. Semiflexible Amphiphilic Polymers: Cylindrical-Shaped, Collagenlike, and Toroidal Structures. J. Chem. Phys., 2006, v.124, p.144914.
48. A.S. Ushakova, E.N. Govorun, A.R. Khokhlov. Globules of Amphiphilic Macromolecules. J. Phys.: Condens. Matter, 2006, v.18, p.915.
49. Yu.A. Kriksin, P.G. Khalatur, A.R. Khokhlov. Recognition of Complex Patterned Substrates by Heteropolymer Chains Consisting of Multiple Monomer Types. J. Chem. Phys., 2006, v.124, p.174904.
50. V.V. Vasilevskaya, L.V. Gusev, A.R. Khokhlov. Protein Sequences as Literature Text. Macromol. Theory Simul., 2006, v.15, p.425.
51. V.I. Lozinskii, I.A. Simenel, A.R. Khokhlov. Catalytic Properties of the Protein-Like Copolymer of N-Vinylcaprolactam and N-Vinylimidazole in the Hydrolysis of an Ester Substrate. Doklady Chem., 2006, v.410, p.170.
52. A.V. Berezkin, P.G. Khalatur, A.R. Khokhlov. Simulation of Gradient Copolymers Synthesis via Conformation-Dependent Graft Copolymerization near a Uniform Adsorbing Surface. Macromolecules, 2006, v.39, p.8808.
53. V.A. Markov, V.V. Vasilevskaya, P.G. Khalatur, G. ten Brinke, A.R. Khokhlov. Diagram of State of Stiff Amphiphilic Macromolecules. Macromol. Symp., 2007, v.252, p.24.
54. P.G. Khalatur, A.R. Khokhlov, M.K. Krotova. Evolutionary Approach in Copolymer Sequence Design. Macromol. Symp., 2007, v.252, p.36.
55. A.V. Chertovich, D.V. Guseva, Ya.V. Kudryavtsev, A.D. Litmanovich. Monte Carlo simulation of the interchain exchange reaction in a blend of incompatible polymers. Polymer Science, Ser. A, 2008, v.50, p.451.
56. Y.K. Jhon, J.J. Semler, J. Genzer, M. Beevers, O.A. Gus'kova, P.G. Khalatur, A.R. Khokhlov. Effect of comonomer sequence distribution on the adsorption of random copolymers onto impenetrable flat surfaces. Macromolecules, 2009, v.42, p.2843.
57. A.K.Shaytan, E.-K. Schillinger, P.G.Khalatur, E.Mena-Osteritz, J.Hentschel, H.G.Borner, P.Bauerle, A.R.Khokhlov. Self-assembling Nanofibres from Thiophene-Peptide Diblock Oligomers: A Combined Experimental and Computer Simulations Study. ACS NANO, 2011, v.5, p.6894.
58. Yu.A. Kriksin, P.G. Khalatur, I.V. Neratova, A.R. Khokhlov, L.A. Tsarkova. Directed Assembly of Block Copolymers by Sparsely Patterned Substrates. Journal of physical chemistry C, 2011, v.115, p.25185.

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