Configurational Entropy Components and Their Contribution to Biomolecular Complex Formation.

ABSTRACT: Configurational entropy change is a central constituent of the free energy change in noncovalent interactions between biomolecules. Due to both experimental and computational limitations, however, the impact of individual contributions to configurational entropy change remains underexplored. Here, we develop a novel, fully analytical framework to dissect the configurational entropy change of binding into contributions coming from molecular internal and external degrees of freedom. Importantly, this framework accounts for all coupled and uncoupled contributions in the absence of an external field. We employ our parallel implementation of the maximum information spanning tree algorithm to provide a comprehensive numerical analysis of the importance of the individual contributions to configur

SUBMITTER: Fleck M 

PROVIDER: S-EPMC9251725 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature