Glucose oxidase (GOx) is one of the most widely investigated enzymes in the field of bioelectrochemistry. It is mainly used for the detection of glucose in solutions and enzyme-based biofuel cells. On the basis of the combination of GOx with graphene, novel nanodevices exceeding conventional limits can be developed. To develop a hybrid enzyme–graphene nanodevice with a good performance, it is important that GOx is deposited well on the graphene surface while maintaining its structure and not impeding the oxidation activity of the GOx. In this study, we propose a method to improve the stability of GOx and secure its immobility on the graphene sheet and its glucose-binding affinity by single-point mutation of GOx using molecular dynamics simulations. We confirm that the structural stability, immobility, and substrate binding affinity of GOx can be modified by changing the hydrophobicity of a key residue. We demonstrate that biosensors or biofuel cells can be redesigned and their properties can be improved by using molecular dynamics simulation.

中文翻译：

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关键残基的疏水性对石墨烯表面葡萄糖氧化酶特性和稳定性的影响

葡萄糖氧化酶（GOx）是生物电化学领域中研究最广泛的酶之一。它主要用于检测溶液和基于酶的生物燃料电池中的葡萄糖。基于GOx与石墨烯的结合，可以开发出超越常规极限的新型纳米器件。为了开发出具有良好性能的混合酶-石墨烯纳米器件，重要的是，GOx必须在石墨烯表面上良好地沉积，同时保持其结构而不妨碍GOx的氧化活性。在这项研究中，我们提出了一种通过分子动力学模拟通过GOx的单点突变来提高GOx的稳定性并确保其在石墨烯片上的固定性及其葡萄糖结合亲和力的方法。我们确认其结构稳定性，固定性，通过改变关键残基的疏水性可以改变GOx的底物结合亲和力。我们证明了可以通过使用分子动力学模拟来重新设计生物传感器或生物燃料电池，并可以改善其性能。