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Allostery in a Coarse-Grained Model of Protein Dynamics

Dengming Ming·Michael Wall
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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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BibTeXRIS

Dengming Ming, Michael Wall. 2006-03-28. Allostery in a Coarse-Grained Model of Protein Dynamics. https://doi.org/10.1103/physrevlett.95.198103

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