Materials World Network: Fundamentals of Peptide Materials -- Experimental and Simulation Probes

技术概述：这项由加州大学圣巴巴拉分校（UCSB）材料研究部颁发的材料世界网络奖将支持一个协作计算/实验项目，以获得对肽-肽相互作用的基本理解。本研究将最先进的原子力显微镜（AFM）与先进的分子模拟研究相结合，以获得对肽-肽相互作用的原子尺度的见解，特别是它们在固/液界面介导相互作用的能力。使用一个独特的灵活的模型肽重复支架，精确可控的序列和相互作用肽的数量将被检查，从而相互作用和合作可以调整与严格的控制。靶向突变会改变疏水性、电荷和骨干柔韧性。详细的AFM测量将与由平衡、定量全原子模拟开发的分子图像进行比较，这些模拟探测了真正潜在的、平衡的相互作用景观。特别是疏水和电荷相互作用之间的平衡以及多肽相互作用的协同效应，将以系统和分层的方式进行研究。模拟将在UCSB进行，而实验将在德国杜塞尔多夫Max-Planck-Institut fur Eisenforschung GmbH的合作者Markus Valtiner博士的小组进行。非技术概述：肽已成为一类重要的生物相容性，环境友好，可持续的材料替代品。它们可以被设计成组织支架、生物传感器、药物递送剂、纳米材料的牺牲模板，以及赋予保护、疏水、抗生素或粘合能力的表面装饰剂。然而，由于缺乏对它们的许多不同的分子相互作用协同或竞争产生复杂行为的方式的详细理解，它们的理性工程受到限制。这项工作旨在提供对肽相互作用的新的基本理解，为合理的肽工程策略建立基线。因此，该项目有可能对下一代肽材料产生重大影响，包括新型高性能和环保的纳米支架、胶水和粘合剂。这项国际合作将两个在实验界面科学和分子模拟方面具有互补专业知识的小组聚集在一起。此外，研究环境将提供优秀的教育机会；特别是，项目研究生和本科生将受益于广泛的交叉访问和研究轮转计划。作为这项工作的一部分，Shell教授还将开发一个为期两周的模拟教程，其中包括本研究的结果，该课程将在德国延长的轮换期间进行。

TECHNICAL SUMMARY:This Materials World Network award from the Division of Materials Research to the University of California, Santa Barbara (UCSB) will support a collaborative computational/experimental project to obtain a fundamental understanding of peptide-peptide interactions. This study combines state-of-the-art atomic force microscopy (AFM) hand-in-hand with advanced molecular simulation studies to obtain atomic-scale insights into peptide-peptide interactions and, in particular, their ability to mediate interactions at solid/liquid interfaces. Using a uniquely flexible model peptide repeat scaffold, precisely controllable sequences and numbers of interacting peptides will be examined, whereby interactions and cooperativities can be tuned with exacting control. Targeted mutations will vary hydrophobicity, charge, and backbone flexibility. Detailed AFM measurements will be compared to molecular pictures developed by equilibrium, quantitative all-atom simulations that probe true underlying, equilibrium interaction landscapes. In particular, the balance between hydrophobic and charge interactions and the effect of cooperative, multi-peptide interactions will be studied in a systematic and hierarchical manner. Simulations will be performed at UCSB, while experiments will be conducted in the group of collaborator Dr. Markus Valtiner at Max-Planck-Institut fur Eisenforschung GmbH in Dusseldorf, Germany. NON-TECHNICAL SUMMARY:Peptides have emerged as an important class of biocompatible, environmentally friendly, sustainable material alternatives. They can be engineered as tissue scaffolds, biosensors, drug delivery agents, sacrificial templates for nanomaterials, and surface decorants that impart protecting, hydrophobic, antibiotic, or adhesive capabilities. However, their rational engineering is limited by lack of a detailed understanding of the ways in which their many distinct molecular interactions act in concert or competition to produce complex behavior. This work aims to provide a new fundamental understanding of peptide interactions that will establish a baseline for rational peptide engineering strategies. Thus, this project has the potential to significantly influence the next generation of peptide materials, including new high-performance and environmentally friendly nanoscaffolds, glues, and adhesives. This international collaboration brings together two groups with complementary expertise in experimental interfacial science and molecular simulation. Moreover, the research environment will provide outstanding educational opportunities; in particular, project graduate and undergraduate students will benefit from an extensive cross-visitation and research rotation plan. As a part of this work, Prof. Shell will also develop a two-week tutorial course on simulations, including the results of this study, which will be given during an extended rotation in Germany.