TY - JOUR
KW - Models, Molecular
KW - Peptides
KW - Protein Folding
KW - Protein Structure, Secondary
KW - Monte Carlo Method
KW - Proteins
KW - Models, Theoretical
KW - Models, Statistical
KW - Time Factors
KW - Biophysics
KW - Chemistry, Physical
KW - Cluster Analysis
KW - Probability
AU - F. Rao
AU - G. Settanni
AU - E. Guarnera
AU - A. Caflisch
AB - <p>The assumption that similar structures have similar folding probabilities (p<sub>fold</sub>) leads naturally to a procedure to evaluate p<sub>fold</sub> 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.</p>
BT - Journal of Chemical Physics
C1 - 0066
DA - 2005 May 8
DO - 10.1063/1.1893753
IS - 18
J2 - J Chem Phys
LA - eng
M3 - Research Article
N2 - <p>The assumption that similar structures have similar folding probabilities (p<sub>fold</sub>) leads naturally to a procedure to evaluate p<sub>fold</sub> 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.</p>
PY - 2005
EP - 184901
T2 - Journal of Chemical Physics
TI - Estimation of protein folding probability from equilibrium simulations
VL - 122
SN - 0021-9606
ER -