title: Statistical formulae of the energy distribution among a globular protein structure ensemble.
abstract: In prediction of a protein main-chain structure into which a query sequence of amino acids folds, one evaluates the relative stability of a candidate structure against reference structures. We developed a statistical theory for calculating the energy distribution over a main-chain structure ensemble, only with an amino acid composition given as a single argument. Then, we obtained a statistical formulae of the ensemble mean <E> and ensemble variance V[E] of the reference structural energies, as explicit functions of the amino acid composition. The mean <E> and the variance V[E] calculated from the formulae were well or roughly consistent with those resulting from a gapless threading simulation. We can use the formulae not only to perform the high-through-put screening of sequences in the inverse folding problem, but also to handle the problem analytically.
authors.affiliation: Tsukuba Research Institute, Novartis Pharma K K Ohkubo 8, Tsukuba, 300-2611, Japan.
authors.forename: Takuyo
authors.initials: T
authors.lastname: Aita
authors.forename: Yusuru
authors.initials: Y
authors.lastname: Husimi
mesh_terms: D000818:Animals; D004734:Energy Metabolism; D008954:Models, Biological; D015233:Models, Statistical; D017510:Protein Folding; D011506:Proteins / Q000378:metabolism*
chemical_list: D011506:Proteins