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Folding and thermodynamic studies of Trp-cage based on polarized force field

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Folding and thermodynamic studies of Trp-cage based on polarized force field
นักวิจัย : Mei, Ye , Wei, Caiyi , Yip, Yew Mun , Ho, Chun Ying , Zhang, John Z. H. , Zhang, Dawei
คำค้น : -
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2555
อ้างอิง : Mei, Y., Wei, C., Yip, Y. M., Ho, C. Y., Zhang, J. Z. H., & Zhang, D. (2012). Folding and thermodynamic studies of Trp-cage based on polarized force field. Theoretical Chemistry Accounts, 131(3). , 1432-881X , http://hdl.handle.net/10220/11848 , http://dx.doi.org/10.1007/s00214-012-1168-0
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : Theoretical chemistry accounts
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

Two replica exchange molecular dynamics (REMD) simulations were carried out to study the thermodynamics of a 20-residue Trp-cage folding based on a newly developed polarized protein-specific charge (PPC). Starting from a fully extended conformation, Trp-cage native conformation was successfully sampled using REMD based on a 3-step PPC update. Next, the obtained Trp-cage folded conformation was then used to calculate the PPC in which another REMD was performed to explore the thermodynamic stability of Trp-cage. The theoretical melting temperature T m of ≈325 K was found to be in close agreement with experimental melting temperature, T m of 315 K. This indicates that the PPC was correctly predicting the temperature dependence. The current study provides a direct proof of how electrostatic polarization affects protein folding.

บรรณานุกรม :
Mei, Ye , Wei, Caiyi , Yip, Yew Mun , Ho, Chun Ying , Zhang, John Z. H. , Zhang, Dawei . (2555). Folding and thermodynamic studies of Trp-cage based on polarized force field.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Mei, Ye , Wei, Caiyi , Yip, Yew Mun , Ho, Chun Ying , Zhang, John Z. H. , Zhang, Dawei . 2555. "Folding and thermodynamic studies of Trp-cage based on polarized force field".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Mei, Ye , Wei, Caiyi , Yip, Yew Mun , Ho, Chun Ying , Zhang, John Z. H. , Zhang, Dawei . "Folding and thermodynamic studies of Trp-cage based on polarized force field."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2555. Print.
Mei, Ye , Wei, Caiyi , Yip, Yew Mun , Ho, Chun Ying , Zhang, John Z. H. , Zhang, Dawei . Folding and thermodynamic studies of Trp-cage based on polarized force field. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2555.