Modeling hydrogen exchange of proteins by a multiscale method

• 作者: Wentao Zhu Wenfei Li Wei Wang
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（7）
• 所属期刊栏目: RAPID COMMUNICATION
• 页码范围: 107-114
• 页数: 8页
• 语种: 英文
• DOI: 10.1088/1674-1056/abe377

摘要

We proposed a practical way for mapping the results of coarse-grained molecular simulations to the observables in hydrogen change experiments.By combining an atomic-interaction based coarse-grained model with an all-atom struc-ture reconstruction algorithm,we reproduced the experimental hydrogen exchange data with reasonable accuracy using molecular dynamics simulations.We also showed that the coarse-grained model can be further improved by imposing experimental restraints from hydrogen exchange data via an iterative optimization strategy.These results suggest that it is feasible to develop an integrative molecular simulation scheme by incorporating the hydrogen exchange data into the coarse-grained molecular dynamics simulations and therefore help to overcome the accuracy bottleneck of coarse-grained models.