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
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Online Access: https://hdl.handle.net/10356/98147; http://hdl.handle.net/10220/13304
• Institution: 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...