{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Shinkle E"],"funding":["Los Alamos National Laboratory"],"pagination":["10524-10539"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11635977"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["20(23)"],"pubmed_abstract":["Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output while removing the degrees of freedom that are less relevant. This reduction in model complexity allows coarse-grained molecular simulations to reach increased spatial and temporal scales compared with corresponding all-atom models. A core challenge in coarse-graining is to construct a force field that represents the interactions in the new representation in a way that preserves the atomistic-level properties. Many approaches to building coarse-grained force fields have limited transferability between different thermodynamic conditions as a result of averaging over internal fluctuations at "],"journal":["Journal of chemical theory and computation"],"pubmed_title":["Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks."],"pmcid":["PMC11635977"],"funding_grant_id":["20230290ER"],"pubmed_authors":["Gifford B","Matin S","Bahl R","Lubbers N","Craven GT","Shinkle E","Pachalieva A"],"additional_accession":[]},"is_claimable":false,"name":"Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks.","description":"Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output while removing the degrees of freedom that are less relevant. This reduction in model complexity allows coarse-grained molecular simulations to reach increased spatial and temporal scales compared with corresponding all-atom models. A core challenge in coarse-graining is to construct a force field that represents the interactions in the new representation in a way that preserves the atomistic-level properties. Many approaches to building coarse-grained force fields have limited transferability between different thermodynamic conditions as a result of averaging over internal fluctuations at ","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Dec","modification":"2025-04-04T01:20:58.287Z","creation":"2025-04-04T01:20:58.287Z"},"accession":"S-EPMC11635977","cross_references":{"pubmed":["39579131"],"doi":["10.1021/acs.jctc.4c00788"]}}