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,
doi = {10.3389/fchem.2022.982757},
url = {https://doi.org/10.3389%2Ffchem.2022.982757},
year = 2022,
month = {sep},
publisher = {Frontiers Media {SA}},
volume = {10},
author = {Marc Stieffenhofer and Christoph Scherer and Falk May and Tristan Bereau and Denis Andrienko},
title = {Benchmarking coarse-grained models of organic semiconductors via deep backmapping},
journal = {Frontiers in Chemistry}
}