Combining Experimental and Simulation Techniques to Understand Morphology Control in Pentapeptide Nanostructures

被引：7

作者：

Mishra, Narendra Kumar ^{[1
]}

Jain, Alok ^{[2
]}

Peter, Christine ^{[2
]}

Verma, Sandeep ^{[1
]}

机构：

[1] Indian Inst Technol Kanpur, Ctr Nanosci & Soft Nanotechnol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

[2] Univ Konstanz, Fachbereich Chem, D-78457 Constance, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2017年 / 121卷 / 34期

关键词：

PROTEIN AGGREGATION; MOLECULAR-DYNAMICS; PEPTIDE NANOTUBES; BUILDING-BLOCKS; PROLINE; WATER; TRANSLOCATION; GLYCINE; DESIGN; MODELS;

D O I：

10.1021/acs.jpcb.7b06005

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：

A controlled route toward biocompatible nano-structures has immense relevance for drug delivery and tissue engineering. We present an experimental-computational study identifying factor's that govern the formation of well-defined aggregates by self-assembled pentapeptides, using single amino acid substitution. A subtle interplay between peptide rigidity/flexibility, hydrogen-bonding capacity, partitioning of aromatic side chains, and influence of dimerization determines the formation of ordered and disordered aggregate structures, and shifts the balance between the emergence of spherical or ill-defined morphologies.

引用

页码：8155 / 8161

页数：7

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