{"id":"W4402681508","doi":"10.1021/acs.jpcb.4c04100","title":"CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed","year":2024,"lang":"en","type":"review","venue":"The Journal of Physical Chemistry B","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":114,"is_retracted":false,"has_abstract":true,"ca_institutions":"Carleton University","funders":"National Institute of Allergy and Infectious Diseases; National Institute of General Medical Sciences; Office of Science; National Science and Technology Council; U.S. National Library of Medicine; Universität Basel; European Research Council; National Science Foundation; National Institutes of Health; NCCR Catalysis; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung","keywords":"Snapshot (computer storage); Computer science; Workflow; Data science; Management science; Engineering","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003051467,0.0002623588,0.0006135897,0.00001855432,0.00003361492,0.00002504937,0.0003658441,0.000189606,0.00001940562],"category_scores_gemma":[0.00004999323,0.0001505283,0.0002977877,0.000102228,0.0001252165,0.000004317664,0.0004651693,0.0004911199,0.000005309277],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006931243,"about_ca_system_score_gemma":0.0001370519,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001582769,"about_ca_topic_score_gemma":0.00000147097,"domain_scores_codex":[0.9989125,0.00007169834,0.0004245682,0.0002176349,0.0002154224,0.0001581597],"domain_scores_gemma":[0.9992307,0.00003413832,0.000338745,0.000268799,0.00005182005,0.00007582545],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0005801838,0.0005523587,0.00005920956,0.05019525,0.002147146,0.00009262883,0.0002117425,0.00002533422,0.5367053,0.0000583364,0.003816404,0.4055561],"study_design_scores_gemma":[0.0009200741,0.0003415579,0.00004833544,0.00665049,0.002858762,0.001009978,0.00003118617,0.0000670305,0.04779153,0.003445336,0.9359298,0.0009059366],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.04589358,0.953307,0.00001260663,0.0000294962,0.00008861578,0.0001372025,0.00003832126,0.000002330557,0.0004908859],"genre_scores_gemma":[0.03266319,0.9648741,0.000009144764,0.00002659312,0.001373504,0.000003549076,0.00006282921,0.00002696422,0.0009601276],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9321134,"threshold_uncertainty_score":0.6138368,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02299497307913,"score_gpt":0.3423872944817508,"score_spread":0.3193923214026207,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}