Conformation-Dependent Sequence Design of HP Copolymers: An Algorithm Based on Sequential Modifications of Monomer Units

Abstract

We present a new modification of the so‐called conformation‐dependent sequence design scheme for HP copolymers which was proposed several years ago (H and P refer to the hydrophobic and polar monomer units, respectively). New method models the real chemical experiments more realistically. We performed Monte Carlo computer simulations using the bond‐fluctuation model for protein‐like copolymers obtained by means of the new “iterative” method and compared the results with those obtained for originally proposed “instantaneous coloring” procedure. Copolymers designed by the “iterative” method are shown to have better‐optimized functional properties. The investigation of the influence of sequence preparation conditions has revealed that the statistical properties of designed HP sequences depend rather strongly on the density of the parent homopolymer globule but not on the composition of H and P units.

A coarse-grained model and associated lattice Monte Carlo simulation of the coil–helix transition of a homopolypeptide

“…Presently, much attention has been paid to the coil-globule transition of a polymer chain via Monte Carlo simulations. 24,33,35,36 The coil-helix transition has also been investigated by off-lattice Monte Carlo simulations. 20,37 In contrast, lattice Monte Carlo simulations of the coil-helix transition are rarely reported.…”

Protein-Like Copolymers (PLCs) as Compatibilizers for Homopolymer Blends

“…Since the introduction of the coloring scheme for preparing PLCs suggested by Khokhlov and coworkers, − ,, several experimental studies have been conducted aimed at synthesizing random copolymers with tunable monomer sequence distributions (RCPs). − Recently Genzer and coworkers synthesized poly(styrene- co -4-bromostyrene) (PBr x S) RCPs by brominating polystyrene (PS) in solvents with varying degree of solubility. Whereas bromination below the theta temperature of the parent homopolymer resulted in the formation of blocky PBr x S RCPs, bromination above the theta temperature resulted in the formation of random PBr x S RCPs.…”

“…Their study revealed that for a fixed copolymer molecular weight, block copolymers were the best interfacial compatibilizers, but longer random copolymers outperformed shorter block copolymers in reducing the interfacial tension between incompatible homopolymer phases. Since the introduction of the coloring scheme for preparing PLCs suggested by Khokhlov and coworkers, [1][2][3]18,19 several experimental studies have been conducted aimed at synthesizing random copolymers with tunable monomer sequence distributions (RCPs). [20][21][22][23][24][25][26][27][28] Recently Genzer and coworkers 28 synthesized poly(styrene-co-4-bromostyrene) (PBr x S) RCPs by brominating polystyrene (PS) in solvents with varying degree of solubility.…”

Synthesis of amphiphilic poly(tetraethylene glycol succinate) and the thermosensitivity of its aggregation in water

“…These copolymers could form dense globules in special solvents. Khokhlov has synthesized the “protein‐like” copolymers and studied their properties especially in self‐assembly 2–8. The protein‐like copolymer consists of two types of monomer units: hydrophobic (H) and polar (P) ones.…”

“…Khokhlov has synthesized the ''protein-like'' copolymers and studied their properties especially in selfassembly. [2][3][4][5][6][7][8] The protein-like copolymer consists of two types of monomer units: hydrophobic (H) and polar (P) ones. It was observed that such protein-like copolymers could form dense globular conformation, in which all the H-units are in the core while P-units form the envelope of this core.…”