Benchmarking coarse-grained models of organic semiconductors via deep backmapping
The potential of mean force is an effective coarse-grained potential, which is often approximated by pairwise potentials. While the approximated potential reproduces certain distributions of the reference all-atom model with remarkable accuracy, important cross-correlations are typically not captured. In general, the quality of coarse-grained models is evaluated at the coarse-grained resolution, hindering the detection of important discrepancies between the all-atom and coarse-grained ensembles. In this work, the quality of different coarse-grained models is assessed at the atomistic resolution deploying reverse-mapping strategies. In particular, coarse-grained structures for Tris-Meta-Biphenyl-Triazine are reverse-mapped from two different sources: 1) All-atom configurations projected onto the coarse-grained resolution and 2) snapshots obtained by molecular dynamics simulations based on the coarse-grained force fields. To assess the quality of the coarse-grained models, reverse-mapped structures of both sources are compared revealing significant discrepancies between the all-atom and the coarse-grained ensembles. Specifically, the reintroduced details enable force computations based on the all-atom force field that yield a clear ranking for the quality of the different coarse-grained models.
The reintroduced details enable force computations based on the all-atom force field that yield a clear ranking for the quality of the different coarse-grained models.
@article{Stieffenhofer_2022, title={Benchmarking coarse-grained models of organic semiconductors via deep backmapping}, volume={10}, ISSN={2296-2646}, url={http://dx.doi.org/10.3389/fchem.2022.982757}, DOI={10.3389/fchem.2022.982757}, journal={Frontiers in Chemistry}, publisher={Frontiers Media SA}, author={Stieffenhofer, Marc and Scherer, Christoph and May, Falk and Bereau, Tristan and Andrienko, Denis}, year={2022}, month=sep }
