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Molecular effects of encapsulation of glucose oxidase dimer by graphene

机译：石墨烯包裹葡萄糖氧化酶二聚体的分子效应

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Knowing the nature of the enzyme-graphene interface is critical for a design of graphene-based biosensors. Extensive contacts between graphene and enzyme could be obtained by employing a suitable encapsulation which does not impede its enzymatic reaction. We have performed molecular dynamics simulations to obtain an insight on many forms of contact between glucose oxidase dimer and the single-layer graphene nano-sheets. The unconnected graphene sheets tended to form a flat stack regardless of their initial positions around the enzyme, whereas the same graphene sheets linked together formed a flower-like shape engendering different forms of wrapping of the enzyme. During the encapsulation no core hydrophobic residues of the enzyme were exposed. Since the polar and charged amino acids populated the enzyme's surface we also estimated, using DFT calculations, the interaction energies of individual polar and charged amino acid residues with graphene. It was found that the negatively charged residues can bind to graphene unexpectedly strongly; however, the main effect of encapsulation comes from the overlap of adjacent edges of graphene sheets.
机译：知道酶-石墨烯界面的性质对于基于石墨烯的生物传感器的设计至关重要。石墨烯和酶之间的广泛接触可通过采用不阻碍其酶促反应的合适包囊获得。我们进行了分子动力学模拟，以了解葡萄糖氧化酶二聚体与单层石墨烯纳米片之间许多接触形式。不管它们在酶周围的初始位置如何，未连接的石墨烯片都趋于形成平坦的堆叠，而连接在一起的相同石墨烯片则形成花状形状，从而引起不同形式的酶包裹。在包封过程中，没有暴露酶的核心疏水残基。由于极性和带电氨基酸占据了酶的表面，我们还使用DFT计算法估算了单个极性和带电氨基酸残基与石墨烯的相互作用能。发现带负电荷的残基可以意外地强烈结合石墨烯;然而，封装的主要效果来自石墨烯片相邻边缘的重叠。

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