{"id":"W2030642787","doi":"10.1021/jp9020036","title":"Electron Delocalization and Charge Transfer in Polypeptide Chains","year":2009,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Delocalized electron; Natural bond orbital; Intramolecular force; Superexchange; Chemistry; Electron transfer; Atomic orbital; Electron localization function; Crystallography; Electron; Charge (physics); Amino acid; Computational chemistry; Density functional theory; Stereochemistry; Photochemistry; Ion; Physics; Organic 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":[0.0001592288,0.0001717005,0.0001903641,0.0003484744,0.0005117245,0.0002590622,0.0003511678,0.0002174005,0.002179521],"category_scores_gemma":[0.0002387256,0.000119951,0.0001637961,0.0002369622,0.0003445351,0.0003377517,0.0003250594,0.0002033223,0.0001329718],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002609374,"about_ca_system_score_gemma":0.0002706597,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006983402,"about_ca_topic_score_gemma":0.000679531,"domain_scores_codex":[0.9999398,0.00001060652,0.000001454863,0.000005401443,0.00002328667,0.00001946853],"domain_scores_gemma":[0.9999275,0.00002268788,0.000007780868,0.000009428643,0.00001666512,0.00001595136],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0009554503,0.0002862049,0.0107533,0.0005760629,0.00008308607,0.001993151,0.0009186215,0.2296578,0.543085,0.1523616,0.000824859,0.05850491],"study_design_scores_gemma":[0.0001480887,0.0003716417,0.01155889,0.00003480464,0.00003986888,0.0004284338,0.0003667219,0.8502207,0.07636493,0.05739368,0.003026436,0.00004592294],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9784108,0.0003000122,0.01595889,0.00005848121,0.00001029392,0.000009474741,0.00001424141,0.00004356519,0.005194217],"genre_scores_gemma":[0.997773,0.0001178056,0.001584417,0.000007510671,0.000001650304,0.000008887244,0.00001535508,0.000009228854,0.0004820255],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002179521,"threshold_uncertainty_score":0.007291257,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004605738683511037,"score_gpt":0.2369321770549916,"score_spread":0.2323264383714806,"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."}}