A study of ab initio folding of chignolins using replica-exchange molecular dynamics simulations

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-resi...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-09, Vol.25 (35), p.23658-23666
Hauptverfasser:	Cheng, Guojie, Wang, Panpan, Liu, Huihui, Zhang, Dawei
Format:	Artikel
Sprache:	eng
Schlagworte:	Folding Free energy Hydrogen bonding Hydrogen bonds Molecular dynamics Polarization Simulation
Online-Zugang:	Volltext
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