Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein

• Main Authors: Lazim, Raudah, Mei, Ye, Zhang, Dawei
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry::Biochemistry
• Online Access: https://hdl.handle.net/10356/98098; http://hdl.handle.net/10220/17485
• Institution: Nanyang Technological University

Replica exchange molecular dynamics (REMD) simulation provides an efficient conformational sampling tool for the study of protein folding. In this study, we explore the mechanism directing the structure variation from α/4β-fold protein to 3α-fold protein after mutation by conducting REMD simulation...