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Effects Of Flexibility In Coarse-Grained Models For Bovine Serum Albumin And Immunoglobulin G, Frank Hirschmann, Hender Lopez, Felix Roosen-Runge, Tilo Seydel, Frank Schreiber, Martin Oettel

Articles

We construct a coarse-grained, structure-based, low-resolution, 6-bead flexible model of bovine serum albumin (BSA, PDB: 4F5S), which is a popular example of a globular protein in biophysical research. The model is obtained via direct Boltzmann inversion using all-atom simulations of a single molecule, and its particular form is selected from a large pool of 6-bead coarse-grained models using two suitable metrics that quantify the agreement in the distribution of collective coordinates between all-atom and coarse-grained Brownian dynamics simulations of solutions in the dilute limit. For immunoglobulin G (IgG), a similar structure-based 12-bead model has been introduced in the literature [Chaudhri …