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    We apply a simulational proxy of the -value analysis and perform extensive mutagenesis experiments to identify the nucleating residues in the folding “reactions” of two small lattice G polymers with different native geometries. Our findings show that for the more complex native fold (i.e., the one that is rich in nonlocal, long-range bonds), mutation of the residues that form the folding nucleus leads to a considerably larger increase in the folding time than the corresponding mutati... ·
    6 years and a month ago by @huiyangsfsu
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    Long polyglutamine chains have been associated with a number of neurodegenerative diseases. These include Huntington's disease, where expanded polyglutamine (PolyQ) sequences longer than 36 residues are correlated with the onset of symptoms. In this paper we study the folding pathway of a 54-residue PolyQ chain into a -helical structure. Transition path sampling Monte Carlo simulations are used to generate unbiased reactive pathways between unfolded configurations and the folded -helical structu... ·
    6 years and a month ago by @huiyangsfsu
     
      08 JCP chopra contacts folding
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