Replication Data for "Predicting the Dynamic Viscosity of High-Concentration Protein Solutions with a Chemically Specific Coarse-Grained Model"

Furthermore, we show that our previously developed Martini 3-exc model for arginine excipients successfully captures the trend of lowering viscosity, as observed in our rheology experiments. These findings open the way to physics-based computational prediction of the properties of dense biopharmaceutical solutions via large-scale MD simulations. This dataset contains files to reproduce the data presented in the scientific letter "Predicting the Dynamic Viscosity of High-Concentration Protein Solutions with a Chemically Specific Coarse-Grained Model" by Prass et al. The files are ordered in two directories: one with the NaCl simulations (OLIVES and GoMartini), and one with the files for the simulations with ArgCl.

In both directories, the force field files for Martini 3 and Martini 3-exc (NaCl and ArgCl, respectively) with 12% rescaling of the protein-protein interactions are given. Furthermore, each directory contains one .gro and .top file each of all repeast for the different concentrations from 150mgml to 250mgml, as well as the required .itp file of the omalizumab F(ab')2 fragments.