Phys. Rev. Lett. 95, 198103 (2005) [4 pages]Allostery in a Coarse-Grained Model of Protein DynamicsSee Also: Erratum Received 22 June 2005; published 2 November 2005 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.95.198103
DOI:
10.1103/PhysRevLett.95.198103
PACS:
87.15.−v
See AlsoErratum: Dengming Ming and Michael E. Wall, Erratum: Allostery in a Coarse-Grained Model of Protein Dynamics [Phys. Rev. Lett. 95, 198103 (2005)], Phys. Rev. Lett. 96, 159902 (2006). |
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