Modelling peptide-mediated recognition of carbon materials.

理解和操纵肽与其他材料（如碳纳米管）之间的界面相互作用对于在纳米生物传感器，电子设备和组织工程支架的制造方面取得进展至关重要。分子模拟可以为生物分子和纳米管/富勒烯如何相互作用提供有价值的输入，并建议可能的修改来调整这些相互作用。提出了一个为期两年的探索性建模项目，以澄清肽序列和实验观察到的序列特异性结合不同的碳材料，特别是单壁碳纳米管（SWNTs）和富勒烯之间的联系。该项目的总体目标还包括汇集一种新的技术，用于计算与新力场的结合亲和力，该力场将建立一个一般的建模程序，原则上适用于所有肽表面系统。很少有任何这样的识别系统的模拟报告，尽管在过去的五年里，在这一领域的实验兴趣的增长爆炸。这个项目的目的是使一个真实的影响，在这一新兴的研究领域的方法和应用。更特别的是，该项目还将对确定控制生物分子-碳纳米管和生物分子-富勒烯相互作用中存在的特异性结合的基序做出重大贡献。可能从这项研究中受益的应用范围从纳米级传感器到组织支持到纳米管分离技术。

Understanding and manipulating the interactions at the interface between peptides and other materials (such as carbon nanotubes) is critical for making advances in fabrication of nanoscale biosensors, electronic devices, and scaffolds for tissue engineering. Molecular simulation can give valuable input for how biomolecules and nanotubes/fullerenes interact, and suggest possible modifications to tune these interactions. A two-year exploratory modelling project is proposed to clarify the links between peptide sequence and experimentally observed sequence-specific binding to different carbon materials, specifically single-walled carbon nanotubes (SWNTs) and fullerenes. The project also has general aims of bringing together a novel technique for calculation of binding affinities with a new force-field that will establish a general modelling procedure, applicable in principle to all peptide--surface systems. Very few simulations of any such recognition systems have been reported, despite an explosion in the growth of experimental interest in this area over the past five years. This project is designed to make a real impact in both methodology and applications in this emergent field of research. On a more particular note, the project will also make significant contributions to identifying the motifs that control specific binding present in biomolecule--carbon-nanotube and biomolecule--fullerene interactions. Applications that may benefit from this research range from to nanoscale sensors to tissue supports to nanotube separation techniques.