Atomistic and coarse-grained modeling of polyethyleneimine

被引：6

作者：

Beu, Titus A. ^{[1
]}

Ailenei, Andrada E. ^{[1
]}

Farcas, Alexandra ^{[1
]}

机构：

[1] Univ Babes Bolyai, Fac Phys, Dept Biomol Phys, 1 Mihail Kogalniceanu, Cluj Napoca 400084, Romania

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 714卷

关键词：

Cationic polymers; Polyethyleneimine; Force fields; Molecular dynamics; Coarse-graining; FORCE-FIELD; MOLECULAR-DYNAMICS; COMPLEXES;

D O I：

10.1016/j.cplett.2018.10.071

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：

As a widely used non-viral gene delivery vector, polyethyleneimine (PEI) was investigated at all-atom (AA) and coarse-grained (CG) levels. We used our recently published AA (CHARMM) force-field for PEI in extensive molecular dynamics (MD) simulations, from which we extracted probability distributions for the distances, angles, and dihedrals formed by the residues. These were further employed to parametrize a CG (MARTINI) force field, which was fine-tuned by fitting the simulated CG structural and dynamical properties to their AA counterparts. The developed AA and CG force fields are suitable for realistic large-scale simulations of PEI-DNA condensation.

引用

页码：94 / 98

页数：5

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