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Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect

机译:受去溶剂化作用的影响,封端氨基酸在石墨烯基质上的吸附性好

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摘要

The use of graphene-based nanomaterials is being explored in the context of various biomedical applications. Here, we performed a molecular dynamics simulation of individual amino acids on graphene utilizing an empirical force field potential (Amber03). The accuracy of our force field method was verified by modeling the adsorption of amino acids on graphene in vacuum. These results are in excellent agreement with those calculated using ab initio methods. Our study shows that graphene exhibits bioactive properties in spite of the fact that the interaction between graphene and amino acids in a water environment is significantly weaker as compared to that in vacuum. Furthermore, the adsorption characteristics of capped and uncapped amino acids are significantly different from each other due to the desolvation effect. Finally, we conclude that when assessing protein-surface interactions based on adsorption of single amino acids, the minimum requirement is to use capped amino acids as they mimic residues as part of a peptide chain.
机译:在各种生物医学应用的背景下,正在探索基于石墨烯的纳米材料的使用。在这里,我们利用经验力场势(Amber03)对石墨烯上的单个氨基酸进行了分子动力学模拟。我们的力场方法的准确性通过模拟氨基酸在真空中在石墨烯上的吸附来验证。这些结果与使用从头算方法计算得出的结果非常吻合。我们的研究表明,尽管石墨烯和氨基酸在水环境中的相互作用比在真空中弱得多,但石墨烯仍具有生物活性。此外,由于去溶剂化作用,带帽和不带帽氨基酸的吸附特性彼此显着不同。最后,我们得出结论,当基于单个氨基酸的吸附来评估蛋白质-表面相互作用时,最低要求是使用带帽氨基酸,因为它们模拟残基作为肽链的一部分。

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