A new possibility of self-consistent field theory: Obtaining native states of proteins

摘要

AbstractIn this work, the lattice self-consistent field theory (SCFT) is modified to obtain the native state with a definite conformation of a given protein chain. The method has been applied to the simplest protein model – the 2D HP protein model. Starting with a random initial external field, a specific conformation of the given protein corresponding to the native state marvelously emerges after a series of self-consistent iterations. The modified lattice SCFT has been also employed to obtain other degenerate native states of the HP protein through a single SCFT calculation while previous methods can obtain these states only by a series of simulations.Graphical abstractA Definite Native State of an HP Protein is Obtained by a Lattice SCFT Calculation from a Random Initial Field.Display OmittedHighlights?A lattice SCFT is modified to obtai