Multiscale Coarse-Grained Approach to Investigate Self-Association of Antibodies.

ABSTRACT: Self-association of therapeutic monoclonal antibodies (mabs) are thought to modulate the undesirably high viscosity observed in their concentrated solutions. Computational prediction of such a self-association behavior is advantageous early during mab drug candidate selection when material availability is limited. Here, we present a coarse-grained (CG) simulation method that enables microsecond molecular dynamics simulations of full-length antibodies at high concentrations. The proposed approach differs from others in two ways: first, charges are assigned to CG beads in an effort to reproduce molecular multipole moments and charge asymmetry of full-length antibodies instead of only localized charges. This leads to great improvements in the agreement between CG and all-atom electrostatic fi

SUBMITTER: Izadi S 

PROVIDER: S-EPMC7264848 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature