{"id":"W4200588621","doi":"10.1101/2021.12.20.473468","title":"Molecular Dynamics Simulations of HLA-CW4-B2M-KIR2DL1 Protein and Homology Modeling of a Complex Associated with Psoriasis Disease (HLA-CW6-B2M-KIR2DS1)","year":2021,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"T-cell and B-cell Immunology","field":"Immunology and Microbiology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Winnipeg; University of Manitoba; Memorial University of Newfoundland","funders":"University of Jordan; Compute Canada","keywords":"Molecular dynamics; Homology modeling; Ligand (biochemistry); Beta-2 microglobulin; Receptor; Human leukocyte antigen; van der Waals force; Chemistry; Peptide; Computational biology; Biology; Molecule; Immunology; Computational chemistry; Antigen; Biochemistry","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":[0.0003098956,0.0004747837,0.0006405684,0.000368486,0.0008718635,0.000535154,0.0007420742,0.0009494789,0.002904899],"category_scores_gemma":[0.0005671273,0.0003157212,0.0005546593,0.0003782791,0.0004805439,0.0004175283,0.0003822896,0.0006624458,0.0002203274],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009391158,"about_ca_system_score_gemma":0.0008392056,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01191328,"about_ca_topic_score_gemma":0.006965009,"domain_scores_codex":[0.9998865,0.00003379607,0.000005324898,0.00001821929,0.00002451958,0.00003151384],"domain_scores_gemma":[0.9997229,0.0001359611,0.00002522883,0.00001356531,0.00004787901,0.00005438431],"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":[0.0002439204,0.0002266943,0.00408218,0.00007721365,0.00008231871,0.0003091366,0.0001448767,0.9809191,0.008188891,0.003077701,0.0005627131,0.002085239],"study_design_scores_gemma":[0.0000340706,0.00004172415,0.0006220854,0.0000046361,0.000006921552,0.00001039636,0.00003022177,0.9980795,0.000660249,0.0002710092,0.0002339724,0.000005068486],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9881874,0.0002068324,0.006535837,0.000267437,0.00003553117,0.00003656627,0.0003311925,0.0001135634,0.004285679],"genre_scores_gemma":[0.993072,0.0001213849,0.005114632,0.00005484012,0.000007704644,0.00008489723,0.0004361394,0.00003601246,0.001072476],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01191328,"threshold_uncertainty_score":0.02368784,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01313229900242375,"score_gpt":0.2071280022797821,"score_spread":0.1939957032773584,"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."}}