Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate)

被引：40

作者：

Min, Sa Hoon ^{[1
]}

Kwak, Sang Kyu ^{[2
]}

Kim, Byeong-Su ^{[1
,3
]}

机构：

[1] Ulsan Natl Inst Sci & Technol UNIST, Sch Energy & Chem Engn, Dept Energy Engn, Ulsan 689798, South Korea

[2] Ulsan Natl Inst Sci & Technol UNIST, Sch Energy & Chem Engn, Dept Chem Engn, Ulsan 689798, South Korea

[3] Ulsan Natl Inst Sci & Technol UNIST, Sch Nat Sci, Dept Chem, Ulsan 689798, South Korea

来源：

SOFT MATTER | 2015年 / 11卷 / 12期

基金：

新加坡国家研究基金会;

关键词：

CRITICAL-SOLUTION TEMPERATURE; MOLECULAR-DYNAMICS SIMULATION; GENE DELIVERY; FORCE-FIELD; POLY(N; N-DIMETHYLAMINOETHYL METHACRYLATE); POLY(N-ISOPROPYLACRYLAMIDE) OLIGOMERS; THERMOSENSITIVE POLYMERS; N-ISOPROPYLACRYLAMIDE; DIBLOCK COPOLYMERS; SOLVATION DYNAMICS;

D O I：

10.1039/c4sm02242d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate) (PDMAEMA) in aqueous solution was investigated by all-atomistic molecular dynamics simulations. The polymer consistent force field (PCFF) was applied to the PDMAEMA model with a proper protonation state. The structural analysis indicates a distinct difference in the hydration state of particular functional groups of PDMAEMA as well as in the conformational state of PDMAEMA below and above the lower critical solution temperature (LCST). In particular, by monitoring the motion of water molecules, we observe that water molecules in the vicinity of the carbonyl group are relatively restricted to the motion in the globule state due to the extended relaxation time of hydrogen bonds among water molecules. The degree of protonation was also adjusted to study the effect of protonation on the conformational state of PDMAEMA.

引用

页码：2423 / 2433

页数：11

共 61 条

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