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  • Title: Estimation of protein folding probability from equilibrium simulations.
    Author: Rao F, Settanni G, Guarnera E, Caflisch A.
    Journal: J Chem Phys; 2005 May 08; 122(18):184901. PubMed ID: 15918759.
    Abstract:
    The assumption that similar structures have similar folding probabilities (p(fold)) leads naturally to a procedure to evaluate p(fold) for every snapshot saved along an equilibrium folding-unfolding trajectory of a structured peptide or protein. The procedure utilizes a structurally homogeneous clustering and does not require any additional simulation. It can be used to detect multiple folding pathways as shown for a three-stranded antiparallel beta-sheet peptide investigated by implicit solvent molecular dynamics simulations.
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