The Conformational Ensemble of Polyglutamine-14 Chains: Specific Influences of Solubility Tail and Chromophores

被引：5

作者：

Pylaeva, Svetlana ^{[1
]}

Boeker, Arne ^{[2
]}

Elgabarty, Hossam ^{[1
]}

Paul, Wolfgang ^{[2
]}

Sebastiani, Daniel ^{[1
]}

机构：

[1] MLU Halle Wittenberg, Chem Dept, D-06120 Halle, Saale, Germany

[2] MLU Halle Wittenberg, Phys Dept, D-06120 Halle, Saale, Germany

来源：

CHEMPHYSCHEM | 2018年 / 19卷 / 21期

关键词：

Polyglutamine; HREX; coarse-grained MC; PRIME20; MOLECULAR-DYNAMICS SIMULATIONS; REPLICA EXCHANGE; MONOMERIC POLYGLUTAMINE; FORCE-FIELD; AMYLOID FORMATION; PEPTIDES; MODEL; AGGREGATION; THERMODYNAMICS; STABILITY;

D O I：

10.1002/cphc.201800551

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 address polyglutamine-14 in aqueous solution with specific chromophores and a solubility chain by means of a multiscale simulation approach, combining atomistic molecular dynamics simulations and coarse-grained Monte-Carlo conformational sampling. Despite the intrinsically disordered nature of the amyloidogenic polyglutamine, we observe transient characteristic structural motifs which exhibit a specific hydrogen bonding pattern. We illustrate the relationship between structure pattern and the distance distribution of a pair of chromophores attached to the peptide termini, in light of specific influence of a short solubility tail and the chromophores themselves on the conformational ensemble.

引用

页码：2931 / 2937

页数：7