Directed kinetic transition network model.

ABSTRACT: Molecular dynamics simulations contain detailed kinetic information related to the functional states of proteins and macromolecules, but this information is obscured by the high dimensionality of configurational space. Markov state models and transition network models are widely applied to extract kinetic descriptors from equilibrium molecular dynamics simulations. In this study, we developed the Directed Kinetic Transition Network (DKTN)-a graph representation of a master equation which is appropriate for describing nonequilibrium kinetics. DKTN models the transition rate matrix among different states under detailed balance. Adopting the mixing time from the Markov chain, we use the half mixing time as the criterion to identify critical state transition regarding the protein conformationa

SUBMITTER: Zhou H 

PROVIDER: S-EPMC6800283 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature