Article: Benchmarking coarse-grained models of organic semiconductors via deep backmapping.
2022 Volume 10, Page(s) 982757
Abstract: 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, ... ...
| Abstract | 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. |
|---|---|
| Language | English |
| Publishing date | 2022-09-09 |
| Publishing country | Switzerland |
| Document type | Journal Article |
| ZDB-ID | 2711776-5 |
| ISSN | 2296-2646 |
| ISSN | 2296-2646 |
| DOI | 10.3389/fchem.2022.982757 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
More links
Kategorien
Order via subito
This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.