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

• المؤلفون الرئيسيون: Lazim, Raudah, Wei, Caiyi, Sun, Tiedong, Zhang, Dawei
• مؤلفون آخرون: School of Physical and Mathematical Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2013
• الموضوعات: DRNTU::Science::Chemistry::Biochemistry
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/107356; http://hdl.handle.net/10220/17946; http://dx.doi.org/10.1002/prot.24319

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...