{"id":"W3119285900","doi":"10.48550/arxiv.2101.00762","title":"On the quantum mechanical potential of mean force. II. Constrained path integral molecular dynamics integrators","year":2021,"lang":"en","type":"preprint","venue":"arXiv (Cornell University)","topic":"Hemoglobin structure and function","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Path integral formulation; Dynamics (music); Quantum; Integrator; Classical mechanics; Path (computing); Physics; Quantum dynamics; Molecular dynamics; Mathematics; Quantum mechanics; Computer science; Acoustics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001462944,0.0005158822,0.0007633254,0.0006350136,0.0005297365,0.001255273,0.001573694,0.001561606,0.00349259],"category_scores_gemma":[0.005070707,0.0004116522,0.0007861981,0.0007283742,0.001512547,0.00225098,0.001384035,0.001938845,0.0006594776],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001301114,"about_ca_system_score_gemma":0.001358807,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00292793,"about_ca_topic_score_gemma":0.001367679,"domain_scores_codex":[0.9994618,0.0001746943,0.00002316895,0.00007453082,0.0002178782,0.00004794655],"domain_scores_gemma":[0.999071,0.0004870506,0.00008827488,0.0001505885,0.0001508366,0.00005225187],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00004277351,0.00002329013,0.0004026821,0.00009985042,0.00003443729,0.00005557359,0.00007869712,0.2637554,0.002992021,0.7116356,0.001372426,0.01950715],"study_design_scores_gemma":[0.00000947969,0.00001230072,0.0001040722,0.00001737898,0.000004341443,0.00001952797,0.000005941002,0.9051785,0.0005266959,0.09144193,0.002667821,0.000012031],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00975294,0.0006274109,0.9825531,0.0004926941,0.0001575205,0.0000446038,0.00009157824,0.00015992,0.006120259],"genre_scores_gemma":[0.4184746,0.00217213,0.5662962,0.0009256245,0.0002485157,0.0004395299,0.0003246096,0.0005224526,0.01059638],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00349259,"threshold_uncertainty_score":0.01168388,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01496523740777314,"score_gpt":0.1676946782822974,"score_spread":0.1527294408745243,"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."}}