{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006428306,0.0001113812,0.0001966382,0.000008600358,0.00004260545,0.000007290299,0.0001135491,0.00001503802,0.00001091943],"category_scores_gemma":[0.00000731943,0.00007624698,0.00006625101,0.0001100213,0.00005410275,0.00009309944,0.00001220533,0.0002714606,0.000001059144],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000236483,"about_ca_system_score_gemma":0.00001573524,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003241683,"about_ca_topic_score_gemma":1.269577e-7,"domain_scores_codex":[0.9994464,0.00001275504,0.0001757858,0.00007108044,0.0001255943,0.0001684212],"domain_scores_gemma":[0.9996906,0.00007103398,0.00006720905,0.00007906654,0.00004295698,0.00004915123],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00006204157,0.0002006795,0.0001027753,0.000008005512,0.00002596576,7.363059e-7,0.000561466,0.001335519,0.9943201,0.002016824,0.00004307686,0.001322826],"study_design_scores_gemma":[0.0004682648,0.00007398807,0.0002947162,0.00004594631,0.00003703731,0.000002934754,0.0001213422,0.001102069,0.9532908,0.04437914,0.00006780522,0.0001159681],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9904689,0.00008944816,0.006479303,0.0003866083,0.000003648738,0.00003966488,0.000002792656,0.000004458832,0.002525188],"genre_scores_gemma":[0.9993855,0.00001019146,0.000007722206,0.00005340645,0.0004665485,8.374139e-7,0.000001587211,0.000006628692,0.00006756454],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04236232,"threshold_uncertainty_score":0.3109262,"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."}}