{"id":"W2046622303","doi":"10.1007/s00894-011-1095-3","title":"Ab initio parameterization of YFF1, a universal force field for drug-design applications","year":2011,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":16,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of British Columbia; BC Cancer Agency","funders":"","keywords":"Force field (fiction); Ab initio; Field (mathematics); Computational chemistry; Physics; Statistical physics; Chemistry; Quantum mechanics; Mathematics; Pure mathematics","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":[0.0005519218,0.0007234384,0.000922741,0.0006677493,0.001021899,0.0005361226,0.001724637,0.001276267,0.00651585],"category_scores_gemma":[0.00122677,0.0003911505,0.0005009331,0.0009145295,0.0002109526,0.0005491119,0.0003970418,0.0009636731,0.0008157308],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008648496,"about_ca_system_score_gemma":0.001651085,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01430475,"about_ca_topic_score_gemma":0.01421574,"domain_scores_codex":[0.9998498,0.00004910033,0.000006040748,0.00001251638,0.00005268716,0.000029853],"domain_scores_gemma":[0.999683,0.0001141573,0.00002279592,0.00003553787,0.000119398,0.00002510413],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000138308,0.00009143643,0.0008683308,0.0002194829,0.00004669911,0.0001408827,0.00005771951,0.9594216,0.004208116,0.01284575,0.005464571,0.01649703],"study_design_scores_gemma":[0.0000320455,0.00001772722,0.0001740649,0.00001310832,0.000006655428,0.00001136541,0.00001223322,0.9961722,0.00096578,0.001305183,0.001281777,0.000007782423],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.5941266,0.003764545,0.3123738,0.001877215,0.0004434398,0.0005341394,0.01257997,0.005973404,0.06832685],"genre_scores_gemma":[0.8520811,0.001063032,0.1342862,0.0003172919,0.00006615048,0.0006958888,0.004969876,0.001516524,0.005004045],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01430475,"threshold_uncertainty_score":0.02844298,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02183336152063639,"score_gpt":0.2437048566035077,"score_spread":0.2218714950828713,"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."}}