dorsal/arxiv
View SchemaAllostery in a Coarse-Grained Model of Protein Dynamics
| Authors | Dengming Ming, Michael Wall |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0506031 |
| URL | https://arxiv.org/abs/q-bio/0506031 |
| DOI | 10.1103/PhysRevLett.95.198103 |
| Journal | Phys. Rev. Lett. 95, 198103 (2005) |
Abstract
We propose a criterion for optimal parameter selection in coarse-grained models of proteins, and develop a refined elastic network model (ENM) of bovine trypsinogen. The unimodal density-of-states distribution of the trypsinogen ENM disagrees with the bimodal distribution obtained from an all-atom model; however, the bimodal distribution is recovered by strengthening interactions between atoms that are backbone neighbors. We use the backbone-enhanced model to analyze allosteric mechanisms of trypsinogen, and find relatively strong communication between the regulatory and active sites.
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"abstract": "We propose a criterion for optimal parameter selection in coarse-grained\nmodels of proteins, and develop a refined elastic network model (ENM) of bovine\ntrypsinogen. The unimodal density-of-states distribution of the trypsinogen ENM\ndisagrees with the bimodal distribution obtained from an all-atom model;\nhowever, the bimodal distribution is recovered by strengthening interactions\nbetween atoms that are backbone neighbors. We use the backbone-enhanced model\nto analyze allosteric mechanisms of trypsinogen, and find relatively strong\ncommunication between the regulatory and active sites.",
"arxiv_id": "q-bio/0506031",
"authors": [
"Dengming Ming",
"Michael Wall"
],
"categories": [
"q-bio.BM"
],
"doi": "10.1103/PhysRevLett.95.198103",
"journal_ref": "Phys. Rev. Lett. 95, 198103 (2005)",
"title": "Allostery in a Coarse-Grained Model of Protein Dynamics",
"url": "https://arxiv.org/abs/q-bio/0506031"
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