dorsal/arxiv
View SchemaResolution exchange simulation
| Authors | Edward Lyman, F. Marty Ytreberg, Daniel M. Zuckerman |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0502014 |
| URL | https://arxiv.org/abs/q-bio/0502014 |
| DOI | 10.1103/PhysRevLett.96.028105 |
| Journal | Phys. Rev. Lett. v.96:028105(2006) |
Abstract
We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models. Such ``resolution exchange'' can be applied to molecular systems or spin systems. The second extension is to ``pseudo-exchange'' simulations, which require little CPU usage for most levels of the exchange ladder and also substantially reduces the need for overlap between levels. Pseudo exchanges can be used in either replica or resolution exchange simulations. We perform efficient, converged simulations of a 50-atom peptide to illustrate the new approaches.
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"abstract": "We extend replica exchange simulation in two ways, and apply our approaches\nto biomolecules. The first generalization permits exchange simulation between\nmodels of differing resolution -- i.e., between detailed and coarse-grained\nmodels. Such ``resolution exchange\u0027\u0027 can be applied to molecular systems or\nspin systems. The second extension is to ``pseudo-exchange\u0027\u0027 simulations, which\nrequire little CPU usage for most levels of the exchange ladder and also\nsubstantially reduces the need for overlap between levels. Pseudo exchanges can\nbe used in either replica or resolution exchange simulations. We perform\nefficient, converged simulations of a 50-atom peptide to illustrate the new\napproaches.",
"arxiv_id": "q-bio/0502014",
"authors": [
"Edward Lyman",
"F. Marty Ytreberg",
"Daniel M. Zuckerman"
],
"categories": [
"q-bio.BM",
"physics.bio-ph"
],
"doi": "10.1103/PhysRevLett.96.028105",
"journal_ref": "Phys. Rev. Lett. v.96:028105(2006)",
"title": "Resolution exchange simulation",
"url": "https://arxiv.org/abs/q-bio/0502014"
},
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