Pseudo-Improper-Dihedral Model for Intrinsically Disordered Proteins

被引：10

作者：

Mioduszewski, Lukasz ^{[1
]}

Rozycki, Bartosz ^{[1
]}

Cieplak, Marek ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2020年 / 16卷 / 07期

关键词：

COARSE-GRAINED MODEL; MOLECULAR-DYNAMICS; FORCE-FIELD; STRUCTURAL ENSEMBLES; PACKING DENSITY; CONFORMATIONS; SIMULATIONS; TRANSITION; DOMAIN; EXPRESSIONS;

D O I：

10.1021/acs.jctc.0c00338

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：

We present a new coarse-grained C-alpha-based protein model with a nonradial multibody pseudo-improper-dihedral potential that is transferable, time-independent, and suitable for molecular dynamics. It captures the nature of backbone and side-chain interactions between amino acid residues by adapting a simple improper dihedral term for a one-bead-per-residue model. It is parameterized for intrinsically disordered proteins and applicable to simulations of such proteins and their assemblies on millisecond time scales.

引用

页码：4726 / 4733

页数：8

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