{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10"],"submitter":["Stieffenhofer M"],"pubmed_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 ont"],"journal":["Frontiers in chemistry"],"pagination":["982757"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9500322"],"repository":["biostudies-literature"],"pubmed_title":["Benchmarking coarse-grained models of organic semiconductors via deep backmapping."],"pmcid":["PMC9500322"],"pubmed_authors":["May F","Bereau T","Andrienko D","Stieffenhofer M","Scherer C"],"additional_accession":[]},"is_claimable":false,"name":"Benchmarking coarse-grained models of organic semiconductors via deep backmapping.","description":"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 ont","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022","modification":"2025-04-21T20:14:52.983Z","creation":"2025-02-19T00:42:12.118Z"},"accession":"S-EPMC9500322","cross_references":{"pubmed":["36157043"],"doi":["10.3389/fchem.2022.982757"]}}