Comparative Performance of Computer Simulation Models of Intrinsically Disordered Proteins at Different Levels of Coarse-Graining

Coarse-graining iscommonly used to decrease the computationalcost of simulations. However, coarse-grained models are also consideredto have lower transferability, with lower accuracy for systems outsidethe original scope of parametrization. Here, we benchmark a bead-necklacemodel and a modified Martini 2 model, both coarse-grained models,for a set of intrinsically disordered proteins, with the differentmodels having different degrees of coarse-graining. The SOP-IDP modelhas earlier been used for this set of proteins; thus, those resultsare included in this study to compare how models with different levelsof coarse-graining compare. The sometimes naive expectation of theleast coarse-grained model performing best does not hold true forthe experimental pool of proteins used here. Instead, it showed theleast good agreement, indicating that one should not necessarily trustthe otherwise intuitive notion of a more advanced model inherentlybeing better in model choice.