The nanoscale characterization of concentrated protein solutions is essential for developing protein-based drugs and studying crowded cellular environments. We have performed Monte-Carlo simulations of systems consisting of 1000 antibody molecules. At various salt conditions, our predictions for the structure factor S(Q) are found to be in good agreement with small-angle neutron scattering measurements for antibody concentrations exceeding 100 mg/mL. These atomically detailed simulation methods have the potential to provide site-specific determinants that dictate protein interactions in solution.

Atomically detailed modeling of crowded antibody solutions: Effects of protein concentration and salt in 1000-molecule simulations

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.