{"id":"W4240878318","doi":"10.26434/chemrxiv.8297129.v1","title":"Accelerated Molecular Dynamics for Structural Prediction in Protein/Peptide Binding: The SLICE Method","year":2019,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"","keywords":"Computer science; Molecular dynamics; Software; Computational biology; Data mining; Chemistry; Biology; Computational chemistry; Programming language","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":[0.001211964,0.0008237895,0.0009727219,0.0004971462,0.0005683678,0.0006204312,0.002152218,0.001071149,0.00644801],"category_scores_gemma":[0.002540294,0.0005400072,0.0009510643,0.0007326835,0.0005400283,0.0009724601,0.001091318,0.001808972,0.002069027],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007287779,"about_ca_system_score_gemma":0.001799929,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004958421,"about_ca_topic_score_gemma":0.005793574,"domain_scores_codex":[0.9997373,0.0001107254,0.000008509532,0.0000241786,0.00009207805,0.0000272238],"domain_scores_gemma":[0.9990929,0.0004857358,0.00004847995,0.0001410357,0.0001391133,0.00009275624],"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":[0.0004543663,0.0001414002,0.001704827,0.0005074084,0.0002944019,0.0003007658,0.0002432666,0.7213507,0.01164258,0.1422101,0.02142677,0.09972337],"study_design_scores_gemma":[0.00003173633,0.00001503367,0.00006361928,0.0000102597,0.000006403175,0.00001699898,0.000008249116,0.9878115,0.0007762905,0.008543131,0.002709848,0.00000693948],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01235967,0.0004148598,0.9802347,0.0002644928,0.0001108508,0.00007587173,0.0003307995,0.002500167,0.003708505],"genre_scores_gemma":[0.1829014,0.0009555295,0.8059184,0.0003321641,0.000107228,0.0008035767,0.001146254,0.003470614,0.004364902],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00644801,"threshold_uncertainty_score":0.02157068,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01400887884764255,"score_gpt":0.2858745996718269,"score_spread":0.2718657208241843,"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."}}