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A molecular modeling method for proteinfunctional site recognition with dipeptide blinddocking

机译：二肽盲插蛋白质功能位点识别的分子建模方法

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Many computational methods are being developed to predict protein functional positions. Here,we present a novel two-step dipeptide blind docking method aimed to recognize protein functional sites. Twenty amino acids were first docked to the target protein, and the top 30% of amino acids with the lowest binding energies were then selected as bricks to generate dipeptide ligands, which were then used to identify the functional sites on target proteins via automated blind docking. The efficiency and accuracy of this method was validated by comparing with the reported experimental results and dinucleotide docking using the scorpion toxin protein BmkM1 and human fibroblast growth factor 2 (h-FGF2). The results indicated that the method is suitable to predict protein functional sites. Compared with regular full dipeptide blind docking, this method can also significantly reduce the total workload without sacrificing the calculation accuracy.
机译：正在开发许多计算方法来预测蛋白质的功能位置。在这里，我们提出了一种新颖的两步二肽盲对接方法，旨在识别蛋白质功能位点。首先将20个氨基酸与靶蛋白对接，然后选择结合能最低的前30％氨基酸作为砖块生成二肽配体，然后通过自动盲对接将其用于鉴定靶蛋白上的功能位点。通过与报道的实验结果进行比较，并使用蝎毒素蛋白BmkM1和人成纤维细胞生长因子2（h-FGF2）对二核苷酸对接，验证了该方法的效率和准确性。结果表明该方法适合预测蛋白质功能位点。与常规的全二肽盲对接相比，该方法还可以在不牺牲计算精度的情况下显着减少总工作量。

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