Predicting self-assembly of sequence-controlled copolymers with stochastic sequence variation.

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Soft Matter Pub Date : 2025-02-24 DOI:10.1039/d4sm01219d
Kaleigh A Curtis, Antonia Statt, Wesley F Reinhart
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引用次数: 0

Abstract

Sequence-controlled copolymers can self-assemble into a wide assortment of complex architectures, with exciting applications in nanofabrication and personalized medicine. However, polymer synthesis is notoriously imprecise, and stochasticity in both chemical synthesis and self-assembly poses a significant challenge to tight control over these systems. While it is increasingly viable to design "protein-like" sequences, specifying each individual monomer in a chain, the effect of variability within those sequences has not been well studied. In this work, we performed nearly 15 000 molecular dynamics simulations of sequence-controlled copolymer aggregates with varying level of sequence stochasticity. We utilized unsupervised learning to characterize the resulting morphologies and found that sequence variation leads to relatively smooth and predictable changes in morphology compared to ensembles of identical chains. Furthermore, structural response to sequence variation was accurately modeled using supervised learning, revealing several interesting trends in how specific families of sequences break down as monomer sequences become more variable. Our work presents a way forward in understanding and controlling the effect of sequence variation in sequence-controlled copolymer systems, which can hopefully be used to design advanced copolymer systems for technological applications in the future.

预测具有随机序列变化的序列控制共聚物的自组装。
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来源期刊
Soft Matter
Soft Matter 工程技术-材料科学:综合
CiteScore
6.00
自引率
5.90%
发文量
891
审稿时长
1.9 months
期刊介绍: Soft Matter is an international journal published by the Royal Society of Chemistry using Engineering-Materials Science: A Synthesis as its research focus. It publishes original research articles, review articles, and synthesis articles related to this field, reporting the latest discoveries in the relevant theoretical, practical, and applied disciplines in a timely manner, and aims to promote the rapid exchange of scientific information in this subject area. The journal is an open access journal. The journal is an open access journal and has not been placed on the alert list in the last three years.
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