{"id":"W4390124615","doi":"10.1101/2023.12.21.572922","title":"Molecular dynamics of outer membrane-embedded polysaccharide secretion porins reveals closed resting-state surface gates targetable by virtual fragment screening for drug hotspot identification","year":2023,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval; PROTEO; Institut National de la Recherche Scientifique","funders":"Universidade Federal de Lavras; Institut national de la recherche scientifique","keywords":"Bacterial outer membrane; Molecular dynamics; Myxococcus xanthus; Biophysics; Lipid bilayer; Chemistry; Membrane; Membrane protein; Biological system; Computational biology; Biology; Biochemistry; Computational chemistry","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":[0.0001166319,0.0001871817,0.0002086806,0.000105115,0.0001491742,0.0002203774,0.0002820343,0.000150818,0.001008143],"category_scores_gemma":[0.0002292231,0.00009649967,0.0001595082,0.00007699192,0.0001721848,0.0002052205,0.0001876245,0.000279481,0.00007651514],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003517711,"about_ca_system_score_gemma":0.0002328218,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001162057,"about_ca_topic_score_gemma":0.0008648496,"domain_scores_codex":[0.9999706,0.000004758564,0.000001361626,0.000007409278,0.000008647946,0.000007215954],"domain_scores_gemma":[0.9999369,0.00002330831,0.00001228048,0.000004931037,0.00000941731,0.0000131401],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001009812,0.0003782212,0.006152514,0.0001177517,0.0001050525,0.0002826806,0.0000900782,0.4774246,0.4926257,0.004408016,0.0007667234,0.01663879],"study_design_scores_gemma":[0.00001793736,0.0001292356,0.0008690547,0.000001721318,0.000007177261,0.00001508773,0.00001112559,0.968585,0.02995019,0.000243261,0.0001637158,0.000006626806],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9901084,0.00006939565,0.008775329,0.00006323953,0.000007816578,0.00001140078,0.00008184624,0.0001207687,0.0007618082],"genre_scores_gemma":[0.997113,0.00004551634,0.002566806,0.000007970214,0.00000102768,0.00001493765,0.0000656718,0.000008143395,0.0001768702],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001162057,"threshold_uncertainty_score":0.00337261,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009120155269610426,"score_gpt":0.2300019889832,"score_spread":0.2208818337135895,"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."}}