{"id":"W2959119223","doi":"10.1021/acs.jpcb.9b06489","title":"Molecular Dynamics Study of One-Base Deletion Duplexes Containing the Major DNA Adduct Formed by Ochratoxin A: Effects of Sequence Context and Adduct Ionization State on Lesion Site Structure and Mutagenicity","year":2019,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge; University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada; University Grants Commission; Department of Science and Technology, Ministry of Science and Technology, India","keywords":"Adduct; Context (archaeology); Ochratoxin A; DNA adduct; DNA; Chemistry; Sequence (biology); Molecular dynamics; Base pair; Stereochemistry; Computational chemistry; Biochemistry; Biology; Organic chemistry; Mycotoxin","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002007068,0.0004411272,0.0005300445,0.0003152508,0.0008890637,0.0004315015,0.0005687355,0.0006271032,0.001587036],"category_scores_gemma":[0.0004997954,0.0002861161,0.0005027321,0.0003041594,0.0004084189,0.0006695326,0.0003467152,0.0007818529,0.0001491997],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007759188,"about_ca_system_score_gemma":0.0007636914,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0084362,"about_ca_topic_score_gemma":0.006133126,"domain_scores_codex":[0.9999266,0.000011276,0.000003630074,0.0000199479,0.00001677383,0.00002186761],"domain_scores_gemma":[0.999775,0.00008359567,0.00003024322,0.00001456687,0.00004422626,0.00005235975],"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":[0.0009358208,0.0009077641,0.02609827,0.0003315854,0.000496197,0.001101088,0.000991825,0.8347948,0.1131433,0.00826988,0.002365802,0.01056366],"study_design_scores_gemma":[0.00004855033,0.0002133714,0.004690585,0.00001461105,0.00003446989,0.00003080046,0.0001201668,0.9892545,0.004327132,0.0005504281,0.0006892439,0.00002616977],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.995178,0.0002066281,0.002312747,0.0001848987,0.00001932721,0.00001924209,0.0002580217,0.00005104156,0.001770036],"genre_scores_gemma":[0.9961999,0.0002268211,0.002393663,0.00004795877,0.000007482029,0.000058323,0.0005292263,0.0000245334,0.000512085],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0084362,"threshold_uncertainty_score":0.01677418,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004618175687809871,"score_gpt":0.2255131779301685,"score_spread":0.2208950022423587,"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."}}