Pseudo-Improper-Dihedral Model for Intrinsically Disordered Proteins

固有无序蛋白的伪非正常二面角模型

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Abstract

We present a new coarse-grained C(α)-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.

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