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Title: Folding and thermodynamic studies of Trp-cage based on polarized force field
Authors: Zhang, John Z. H.
Mei, Ye
Wei, Caiyi
Yip, Yew Mun
Ho, Chun Ying
Zhang, Dawei
Issue Date: 2012
Source: 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).
Series/Report no.: Theoretical chemistry accounts
Abstract: 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.
ISSN: 1432-881X
DOI: 10.1007/s00214-012-1168-0
Rights: © 2012 Springer-Verlag.
Fulltext Permission: none
Fulltext Availability: No Fulltext
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