Modeling hydrogen exchange of proteins by a multiscale method

作     者：Wentao Zhu Wenfei Li Wei Wang 祝文涛;李文飞;王炜

作者机构：School of PhysicsNational Laboratory of Solid State Microstructureand Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2021年第30卷第7期

页      面：93-99页

核心收录：

学科分类：0831[工学-生物医学工程（可授工学、理学、医学学位）] 0711[理学-系统科学] 07[理学] 08[工学] 

基　　金：the National Natural Science Foundation of China(Grant Nos.11974173 and 11934008) the HPC Center of Nanjing University 

主　　题：coarse-grained model hydrogen exchange multiscale method proteins integrative molecular simulations 

摘      要：We proposed a practical way for mapping the results of coarse-grained molecular simulations to the observables in hydrogen change *** 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 *** also showed that the coarse-grained model can be further improved by imposing experimental restraints from hydrogen exchange data via an iterative optimization *** 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.