Uncertainty Quantified Computational Analysis of the Energetics of Virus Capsid Assembly.

ABSTRACT: Most of the existing research in assembly pathway prediction/analysis of viral capsids makes the simplifying assumption that the configuration of the intermediate states can be extracted directly from the final configuration of the entire capsid. This assumption does not take into account the conformational changes of the constituent proteins as well as minor changes to the binding interfaces that continue throughout the assembly process until stabilization. This paper presents a statistical-ensemble based approach which samples the configurational space for each monomer with the relative local orientation between monomers, to capture the uncertainties in binding and conformations. Furthermore, instead of using larger capsomers (trimers, pentamers) as building blocks, we allow all possible

SUBMITTER: Clement N 

PROVIDER: S-EPMC5604467 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature