Abstract：
The structural ensembles of intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs) cannot be easily characterized using conventional experimental techniques. Computational techniques complement experiments and provide useful insights into the structural ensembles of IDPs and proteins with IDRs. Herein, we discuss computational techniques such as homology modeling, molecular dynamics simulations, machine learning with molecular dynamics, and quantum computing that can be applied to the studies of IDPs and hybrid proteins with IDRs. We also provide useful future perspectives for computational techniques that can be applied to IDPs and hybrid proteins containing ordered domains and IDRs.
摘要：
使用常规实验技术无法轻松表征固有无序蛋白质（IDP）和具有固有无序区域（IDR）的蛋白质的结构集合。计算技术补充了实验，并为IDP和具有IDR的蛋白质的结构集合提供了有用的见解。在这里，我们讨论了诸如同源性建模之类的计算技术，分子动力学模拟，具有分子动力学的机器学习，和量子计算可应用于IDPs和具有IDR的杂合蛋白的研究。我们还为可应用于IDP和含有有序结构域和IDR的杂合蛋白的计算技术提供了有用的未来观点。
