Abstract：
Peptide-based self-assembly has been used to produce a wide range of nanostructures. While most of these systems involve self-assembly of α-peptides, more recently β-peptides have also been shown to undergo supramolecular self-assembly, and have been used to produce materials for applications in tissue engineering, cell culture and drug delivery. In order to engineer new materials with specific structure and function, theoretical molecular modelling can provide significant insights into the collective balance of non-covalent interactions that drive the self-assembly and determine the structure of the resultant supramolecular materials under different conditions. However, this approach has only recently become feasible for peptide-based self-assembled nanomaterials, particularly those that incorporate non α-amino acids. This perspective provides an overview of the challenges associated with computational modelling of the self-assembly of β-peptides and the recent success using a combination of experimental and computational techniques to provide insights into the self-assembly mechanisms and fully atomistic models of these new biocompatible materials.
摘要：
基于肽的自组装已被用于产生宽范围的纳米结构。虽然这些系统中的大多数涉及α-肽的自组装，最近，β-肽也被证明经历超分子自组装，并已用于生产用于组织工程的材料，细胞培养和药物递送。为了设计具有特定结构和功能的新材料，理论分子模型可以为驱动自组装的非共价相互作用的集体平衡提供重要的见解，并确定在不同条件下所得超分子材料的结构。然而,这种方法直到最近才对基于肽的自组装纳米材料变得可行，特别是那些掺入非α-氨基酸的。这个观点提供了与β-肽的自组装的计算建模相关的挑战的概述,以及使用实验和计算技术的组合来提供对这些新的生物相容性材料的自组装机制和完全原子模型的见解的最近成功。
