{"paper":{"title":"Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["physics.bio-ph"],"primary_cat":"physics.chem-ph","authors_text":"Adam H. Steeves, Azadeh Nazemi, Heather J. Kulik, Rimsha Mehmood, Vyshnavi Vennelakanti","submitted_at":"2021-05-26T22:58:48Z","abstract_excerpt":"Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have reduced the cost of high-accuracy models. Trade-offs between sampling and accuracy have motivated modeling with molecular mechanics (MM) in a multi-scale QM/MM or iterative approach. Limitations to both conventional density functional theory (DFT) and classical MM force fields remain for describing non-covalent interactions in comparison to experiment or wavefun"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2105.12873","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2105.12873/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}