Direct folding simulation of a long helix in explicit water

• Main Authors: Zhang, John Z. H., Gao, Ya, Lu, Xiaoliang, Duan, Lili, Zhang, Dawei, Mei, Ye
• 其他作者: School of Physical and Mathematical Sciences
• 格式: Article
• 語言: English
• 出版: 2013
• 在線閱讀: https://hdl.handle.net/10356/98147; http://hdl.handle.net/10220/13304
• 機構: Nanyang Technological University

A recently proposed Polarizable Hydrogen Bond (PHB) method has been employed to simulate the folding of a 53 amino acid helix (PDB ID 2KHK) in explicit water. Under PHB simulation, starting from a fully extended structure, the peptide folds into the native state as confirmed by measured time evoluti...