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Updated: Aug 4, 2026

Designing Silk-silk Protein Alloy Materials for Biomedical Applications
Published on: August 13, 2014
Allostery in a coarse-grained model of protein dynamics
Dengming Ming1, Michael E Wall
1Computer and Computational Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
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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