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• W4385818613 abstract "More and more studies have confirmed the importance of polarization effects in hydrogen bonding interactions in protein folding simulations. In this paper, a recently developed charge update scheme termed polarized structure-specific backbone charge (PSBC) model was applied to the folding of 10-residue chignolin. A comparison between simulations performed using PSBC and a nonpolarizable (AMBER99SB) force field demonstrably showed the importance of the electrostatic polarization effect in the folding of the short β-hairpin peptide by a series of analyses such as DSSP, free-energy landscape, hydrogen bond occupancy, and melting curve. The PSBC model was further validated by folding two other chignolin variants." @default.
• W4385818613 created "2023-08-15" @default.
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• W4385818613 date "2023-01-01" @default.
• W4385818613 modified "2023-09-26" @default.
• W4385818613 title "Ab initio folding of Chignolins by replica-exchange molecular dynamics simulations" @default.
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• W4385818613 doi "https://doi.org/10.1039/d3cp03070a" @default.
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