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29 March 2024
 
  » arxiv » q-bio.BM/0503014

 Article overview


Estimation of protein folding probability from equilibrium simulations
Francesco Rao ; Giovanni Settanni ; Enrico Guarnera ; Amedeo Caflisch ;
Date 10 Mar 2005
Subject Biomolecules; Quantitative Methods; Soft Condensed Matter | q-bio.BM cond-mat.soft q-bio.QM
AbstractThe 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 $eta$-sheet peptide investigated by implicit solvent molecular dynamics simulations.
Source arXiv, q-bio.BM/0503014
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