Mechanical Unfolding of Spectrin Repeats Induces Water-Molecule Ordering.

ABSTRACT: Mechanical processes are involved at many stages of the development of living cells, and often external forces applied to a biomolecule result in its unfolding. Although our knowledge of the unfolding mechanisms and the magnitude of the forces involved has evolved, the role that water molecules play in the mechanical unfolding of biomolecules has not yet been fully elucidated. To this end, we investigated with steered molecular dynamics simulations the mechanical unfolding of dystrophin's spectrin repeat 1 and related the changes in the protein's structure to the ordering of the surrounding water molecules. Our results indicate that upon mechanically induced unfolding of the protein, the solvent molecules become more ordered and increase their average number of hydrogen bonds. In addition,

SUBMITTER: Moe SJ 

PROVIDER: S-EPMC7063435 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature