Computational discovery of high charge mobility self-assembling π-conjugated peptides
Computational discovery of high charge mobility self-assembling π-conjugated peptides
复制标题
高电荷迁移率自组装α-共轭肽的计算发现
DOI：
10.1039/d2me00017b
复制
发表时间：
2022
影响因子：
3.6
通讯作者：
Ferguson, Andrew L
中科院分区：
文献类型：
--
作者：
Shmilovich, Kirill;Yao, Yifan;Tovar, John D.;Katz, Howard E;Schleife, Andre;Ferguson, Andrew L
有机电子学提供了一条通往能够与生物和生命系统接口的电子活性生物相容性软材料的途径。一类有前途的有机电子材料是π-缀合肽，其是包含侧接寡肽的芳香族核心的合成分子，其可以被工程化以自组装成具有新兴光电功能的细长纳米结构。在这项工作中，我们结合联合收割机分子动力学模拟与电子结构和电荷传输计算，计算筛选高电荷迁移率的π共轭肽，并阐明设计规则连接芳香核心的特性与电荷迁移率。我们考虑在我们的筛选文库中芳香族核心化学和连接寡肽翼与核心的烷基链的长度的变化。在完成我们的计算筛选后，我们确定了能够产生自组装生物相容性纳米聚集体的特定π共轭肽，其预测空穴迁移率为0.224 cm 2 Vs−1，电子迁移率为0.143 cm 2 Vs−1，并揭示了设计规则，这些规则增强了对π共轭肽组装体中电荷迁移率分子决定因素的理解。
Organic electronics offer a route toward electronically active biocompatible soft materials capable of interfacing with biological and living systems. One class of promising organic electronic materials are π-conjugated peptides, synthetic molecules comprising an aromatic core flanked by oligopeptides, that can be engineered to self-assemble into elongated nanostructures with emergent optoelectronic functionality. In this work, we combine molecular dynamics simulations with electronic structure and charge transport calculations to computationally screen for high charge mobility π-conjugated peptides and to elucidate design rules linking aromatic core character with charge mobility. We consider within our screening library variations in the aromatic core chemistry and length of the alkyl chains connecting the oligopeptide wings to the core. After completing our computational screen we identify particular π-conjugated peptides capable of producing self-assembled biocompatible nanoaggregates with predicted hole mobilities of 0.224 cm2 Vs−1 and electron mobilities of 0.143 cm2 Vs−1, and uncover design rules that enhance understanding of the molecular determinants of charge mobility within π-conjugated peptide assemblies.