Thermodynamically consistent determination of free energies and rates in kinetic cycle models.

ABSTRACT: Kinetic and thermodynamic models of biological systems are commonly used to connect microscopic features to system function in a bottom-up multiscale approach. The parameters of such models-free energy differences for equilibrium properties and in general rates for equilibrium and out-of-equilibrium observables-have to be measured by different experiments or calculated from multiple computer simulations. All such parameters necessarily come with uncertainties so that when they are naively combined in a full model of the process of interest, they will generally violate fundamental statistical mechanical equalities, namely detailed balance and an equality of forward/backward rate products in cycles due to T. Hill. If left uncorrected, such models can produce arbitrary outputs that are physic

SUBMITTER: Kenney IM 

PROVIDER: S-EPMC10104237 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature