dorsal/arxiv
View SchemaDeconstructing the energy landscape: new algorithms for folding heteropolymers
| Authors | Veit Elser, Ivan Rankenburg |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0505047 |
| URL | https://arxiv.org/abs/q-bio/0505047 |
| DOI | 10.1103/PhysRevE.73.026702 |
Abstract
We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a geometrical chain constraint and a threshold constraint on the contact energy. A dynamical system is then defined in terms of the projections to these constraint sets, such that its fixed points solve the set intersection problem. We present results for two off-lattice HP models: one with only rotameric degrees of freedom, and one proposed by Stillinger et al. with flexible bond angles. Our phase retrieval inspired algorithm is competitive with more established algorithms and even finds lower energy folds for one of the longer polymer chains.
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"abstract": "We apply the computational methodology of phase retrieval to the problem of\nfolding heteropolymers. The ground state fold of the polymer is defined by the\nintersection of two sets in the configuration space of its constituent\nmonomers: a geometrical chain constraint and a threshold constraint on the\ncontact energy. A dynamical system is then defined in terms of the projections\nto these constraint sets, such that its fixed points solve the set intersection\nproblem. We present results for two off-lattice HP models: one with only\nrotameric degrees of freedom, and one proposed by Stillinger et al. with\nflexible bond angles. Our phase retrieval inspired algorithm is competitive\nwith more established algorithms and even finds lower energy folds for one of\nthe longer polymer chains.",
"arxiv_id": "q-bio/0505047",
"authors": [
"Veit Elser",
"Ivan Rankenburg"
],
"categories": [
"q-bio.BM",
"q-bio.QM"
],
"doi": "10.1103/PhysRevE.73.026702",
"title": "Deconstructing the energy landscape: new algorithms for folding heteropolymers",
"url": "https://arxiv.org/abs/q-bio/0505047"
},
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