Atomic Modeling of an Immature Retroviral Lattice Using Molecular Dynamics and Mutagenesis.

ABSTRACT: Defining the molecular interaction between Gag proteins in an assembled hexagonal lattice of immature retrovirus particles is crucial for elucidating the mechanisms of virus assembly and maturation. Recent advances in cryo-electron microscopy have yielded subnanometer structural information on the morphology of immature Gag lattices, making computational modeling and simulations feasible for investigating the Gag-Gag interactions at the atomic level. We have examined the structure of Rous sarcoma virus (RSV) using all-atom molecular dynamics simulations and in vitro assembly, to create the first all-atom model of an immature retroviral lattice. Microseconds-long replica exchange molecular dynamics simulation of the spacer peptide (SP)-nucleocapsid (NC) subdomains results in a six-helix bun

SUBMITTER: Goh BC 

PROVIDER: S-EPMC4526393 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature