{"id":"W3162162640","doi":"10.1021/acs.jcim.1c00202","title":"Impact of DNA Adduct Size, Number, and Relative Position on the Toxicity of Aromatic Amines: A Molecular Dynamics Case Study of <sup>AN</sup>dG- and <sup>AP</sup>dG-Containing DNA Duplexes","year":2021,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation; Alberta Innovates - Technology Futures; University of Lethbridge","keywords":"DNA; Adduct; Chemistry; Stereochemistry; Glycosidic bond; Molecular dynamics; Duplex (building); DNA damage; Nucleotide; Biophysics; Biochemistry; Computational chemistry; Biology; Enzyme","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002592991,0.0001568455,0.0003188265,0.00003744617,0.00004736439,0.00002773341,0.00007755208,0.0001373938,0.000005303735],"category_scores_gemma":[0.000340016,0.0001175258,0.0001025962,0.00007806378,0.00008036278,0.00008932157,0.00007612526,0.0001766749,4.840679e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003109731,"about_ca_system_score_gemma":0.00007998393,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002638684,"about_ca_topic_score_gemma":0.000001464975,"domain_scores_codex":[0.9987876,0.00005335071,0.0007327424,0.0001095064,0.0002004847,0.0001163104],"domain_scores_gemma":[0.9988689,0.00007735139,0.0004962732,0.0001589798,0.00030062,0.00009791995],"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":[0.0004057694,0.0002571544,0.0009452404,0.0001476358,0.0002880675,0.00002355797,0.0054162,0.0129334,0.9786181,0.00003361592,0.000008322639,0.0009228702],"study_design_scores_gemma":[0.002047166,0.0009907512,0.00007809788,0.0002286018,0.000175802,0.001710099,0.02002288,0.3843042,0.589977,0.0002766997,0.000001567945,0.0001871135],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982051,0.0001187233,0.001410519,0.00004357097,0.000006240024,0.0001043206,0.00002320709,0.000002407523,0.0000859585],"genre_scores_gemma":[0.9992342,0.00007801881,0.0005641575,0.00005537974,0.00002499474,0.00000178974,0.00003049081,0.000008428901,0.000002551511],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3886412,"threshold_uncertainty_score":0.4792564,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01118686758972845,"score_gpt":0.2706140534756688,"score_spread":0.2594271858859403,"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."}}