Entropic Stabilization of Cas4 Protein SSO0001 Predicted with Popcoen.

ABSTRACT: Popcoen is a method for configurational entropy estimation of proteins based on machine-learning. Entropy is predicted with an artificial neural network which was trained on simulation trajectories of a large set of representative proteins. Popcoen is extremely fast compared to other approaches based on the sampling of a multitude of microstates. Consequently, Popcoen can be incorporated into a large class of protein software which currently neglects configurational entropy for performance reasons. Here, we apply Popcoen to various conformations of the Cas4 protein SSO0001 of Sulfolobus solfataricus, a protein that assembles to a decamer of known toroidal shape. We provide numerical evidence that the native state (NAT) of a SSO0001 monomer has a similar s

SUBMITTER: Goethe M 

PROVIDER: S-EPMC7513108 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature