{"id":"W2008434752","doi":"10.1063/1.1477182","title":"Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":152,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Pauli exclusion principle; Quantum; QM/MM; Ab initio; Electron; Quantum mechanics; Physics; Gaussian; Chemistry; Molecule; Computational chemistry","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":[0.0003785184,0.0004150035,0.0004167367,0.0002884645,0.000512315,0.0005225225,0.001093459,0.0005850685,0.002614322],"category_scores_gemma":[0.001343592,0.000239953,0.0002603098,0.0004087696,0.0003816212,0.0006067482,0.0006631445,0.0006747015,0.0005989282],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003703072,"about_ca_system_score_gemma":0.0004807743,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003716025,"about_ca_topic_score_gemma":0.0008279873,"domain_scores_codex":[0.9998931,0.00002917829,0.000005226662,0.000006635953,0.00005624591,0.00000964838],"domain_scores_gemma":[0.999714,0.0001377006,0.00001582201,0.00007069655,0.00003801052,0.00002380321],"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":[0.0002534903,0.0001973988,0.001428628,0.0004372147,0.00009344201,0.0006947611,0.0002505657,0.5287189,0.1056869,0.2123432,0.0036928,0.1462027],"study_design_scores_gemma":[0.00003668246,0.00006969419,0.0003872784,0.00001491765,0.00001824207,0.00009672665,0.00002904444,0.9524278,0.01500771,0.02832584,0.003560216,0.00002567309],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2450428,0.0003695243,0.7379065,0.0002413935,0.00007953463,0.0001818511,0.0002270509,0.001834564,0.01411681],"genre_scores_gemma":[0.6608118,0.0002999556,0.3350675,0.0001019011,0.00002542823,0.0003694277,0.0002527802,0.0004346207,0.002636498],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002614322,"threshold_uncertainty_score":0.00874579,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08466865623939081,"score_gpt":0.3140716261582376,"score_spread":0.2294029699188468,"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."}}