Ontology highlight
ABSTRACT:
SUBMITTER: Herrera-Rodriguez AM
PROVIDER: S-EPMC6506623 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Herrera-Rodríguez Ana M AM Miletić Vedran V Aponte-Santamaría Camilo C Gräter Frauke F
Biophysical journal 20190208 9
Flow at the molecular level induces shear-induced unfolding of single proteins and can drive their assembly, the mechanisms of which are not completely understood. To be able to analyze the role of flow on molecules, we present uniform-flow molecular dynamics simulations at atomic level. The pull module of the GRoningen MAchine for Chemical Simulations package was extended to be able to force-group atoms within a defined layer of the simulation box. Application of this external enforcement to ex ...[more]