Modeling hydrogen exchange of proteins by a multiscale method*

被引:3
作者
Zhu, Wentao [1 ,2 ]
Li, Wenfei [1 ,2 ]
Wang, Wei [1 ,2 ]
机构
[1] Nanjing Univ, Sch Phys, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
[2] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China
基金
中国国家自然科学基金;
关键词
coarse-grained model; hydrogen exchange; multiscale method; proteins; integrative molecular simulations; MOLECULAR-DYNAMICS SIMULATIONS; PROTECTION FACTORS; HYDROPHOBIC CORE; ALL-ATOM; FLUCTUATIONS; LANDSCAPE; RECONSTRUCTION; FLEXIBILITY; PREDICTION; SCATTERING;
D O I
10.1088/1674-1056/abe377
中图分类号
O4 [物理学];
学科分类号
0702 ;
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 structure 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.
引用
收藏
页数:7
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