title: The Dynameomics Entropy Dictionary: A Large-Scale Assessment of Conformational Entropy across Protein Fold Space.
abstract: Molecular dynamics (MD) simulations contain considerable information with regard to the motions and fluctuations of a protein, the magnitude of which can be used to estimate conformational entropy. Here we survey conformational entropy across protein fold space using the Dynameomics database, which represents the largest existing data set of protein MD simulations for representatives of essentially all known protein folds. We provide an overview of MD-derived entropies accounting for all possible degrees of dihedral freedom on an unprecedented scale. Although different side chains might be expected to impose varying restrictions on the conformational space that the backbone can sample, we found that the backbone entropy and side chain size are not strictly coupled. An outcome of these analyses is the Dynameomics Entropy Dictionary, the contents of which have been compared with entropies derived by other theoretical approaches and experiment. As might be expected, the conformational entropies scale linearly with the number of residues, demonstrating that conformational entropy is an extensive property of proteins. The calculated conformational entropies of folding agree well with previous estimates. Detailed analysis of specific cases identifies deviations in conformational entropy from the average values that highlight how conformational entropy varies with sequence, secondary structure, and tertiary fold. Notably, α-helices have lower entropy on average than do β-sheets, and both are lower than coil regions.
authors.affiliation: Department of Bioengineering, University of Washington , Box 355013, Seattle, Washington 98195-5013, United States.
authors.forename: Clare-Louise
authors.initials: CL
authors.lastname: Towse
authors.affiliation: Department of Biophysical Chemistry, Lund University , PO Box 124, SE-22100 Lund, Sweden.
authors.forename: Mikael
authors.identifier: 0000-0002-2395-825X
authors.initials: M
authors.lastname: Akke
authors.affiliation: Department of Bioengineering, University of Washington , Box 355013, Seattle, Washington 98195-5013, United States.
authors.forename: Valerie
authors.identifier: 0000-0002-5116-6102
authors.initials: V
authors.lastname: Daggett
mesh_terms: D030562:Databases, Protein; D019277:Entropy; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D017510:Protein Folding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins