Ab initio folding of extended α-helix : a theoretical study about the role of electrostatic polarization in the folding of helical structures

• Main Authors: Lazim, Raudah, Wei, Caiyi, Sun, Tiedong, 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/10356/107356; http://hdl.handle.net/10220/17946; http://dx.doi.org/10.1002/prot.24319
• Institution: Nanyang Technological University

In this work, we report the ab initio folding of three different extended helical peptides namely 2khk, N36, and C34 through conventional molecular dynamics simulation at room temperature using implicit solvation model. Employing adaptive hydrogen bond specific charge (AHBC) scheme to account for th...