dorsal/arxiv
View SchemaEstimation of protein folding probability from equilibrium simulations
| Authors | Francesco Rao, Giovanni Settanni, Enrico Guarnera, Amedeo Caflisch |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0503014 |
| URL | https://arxiv.org/abs/q-bio/0503014 |
| DOI | 10.1063/1.1893753 |
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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"abstract": "The assumption that similar structures have similar folding probabilities\n($p_{fold}$) leads naturally to a procedure to evaluate $p_{fold}$ for every\nsnapshot saved along an equilibrium folding-unfolding trajectory of a\nstructured peptide or protein. The procedure utilizes a structurally\nhomogeneous clustering and does not require any additional simulation. It can\nbe used to detect multiple folding pathways as shown for a three-stranded\nantiparallel $\\beta$-sheet peptide investigated by implicit solvent molecular\ndynamics simulations.",
"arxiv_id": "q-bio/0503014",
"authors": [
"Francesco Rao",
"Giovanni Settanni",
"Enrico Guarnera",
"Amedeo Caflisch"
],
"categories": [
"q-bio.BM",
"cond-mat.soft",
"q-bio.QM"
],
"doi": "10.1063/1.1893753",
"title": "Estimation of protein folding probability from equilibrium simulations",
"url": "https://arxiv.org/abs/q-bio/0503014"
},
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"variant": "snapshot-2026-03-01",
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