Combined Force-Torque Spectroscopy of Proteins by Means of Multiscale Molecular Simulation.

ABSTRACT: Assessing the structural properties of large proteins is important to gain an understanding of their function in, e.g., biological systems or biomedical applications. We propose a method to examine the mechanical properties of proteins subject to applied forces by means of multiscale simulation. Both stretching and torsional forces are considered, and these may be applied independently of each other. As a proof of principle, we apply torsional forces to a coarse-grained continuum model of the antibody protein immunoglobulin G using fluctuating finite element analysis and use it to identify the area of strongest deformation. This region is essential to the torsional properties of the molecule as a whole because it represents the softest, most deformable domain. Zooming in, this part of the

SUBMITTER: van der Heijden TWG 

PROVIDER: S-EPMC7732774 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature