Investigating energy-based pool structure selection in the structure ensemble modeling with experimental distance constraints : the example from a multidomain protein Pub1

• Main Authors: Zhu, Guanhua, Liu, Wei, Bao, Chenglong, Tong, Dudu, Ji, Hui, Shen, Zuowei, Yang, Daiwen, Lu, Lanyuan
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2018
• Subjects: Molecular Dynamics Simulation; Energy Regularization
• Online Access: https://hdl.handle.net/10356/87035; http://hdl.handle.net/10220/45213
• Institution: Nanyang Technological University

The structural variations of multidomain proteins with flexible parts mediate many biological processes, and a structure ensemble can be determined by selecting a weighted combination of representative structures from a simulated structure pool, producing the best fit to experimental constraints suc...