{"id":"W1981101212","doi":"10.1021/ci500520q","title":"Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation","year":2014,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"University of Alberta; Bill and Melinda Gates Foundation","keywords":"Solvation; Docking (animal); Implicit solvation; Chemistry; Computational chemistry; Molecular dynamics; Maltose-binding protein; Computational biology; Molecule; Biochemistry; Biology; Organic chemistry; Medicine","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":[0.0004438437,0.00009060055,0.0001492659,0.0001088996,0.00002092639,0.00002335781,0.0001079837,0.0001049874,0.000003019133],"category_scores_gemma":[0.0001528854,0.00005674639,0.00005044014,0.00005678311,0.00001522671,0.00002940216,0.00004427712,0.0001324209,3.175804e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001305837,"about_ca_system_score_gemma":0.00004628675,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000079046,"about_ca_topic_score_gemma":5.482944e-7,"domain_scores_codex":[0.9991116,0.00003409559,0.0005179885,0.00006344687,0.000171267,0.0001015888],"domain_scores_gemma":[0.9994591,0.00001680148,0.0002587869,0.0001035376,0.000111152,0.00005064677],"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":[0.0003449074,0.000008593282,0.0000337476,0.00002940596,0.00001034687,9.90191e-8,0.0004293185,0.02031086,0.9742515,0.0002261726,0.000002332551,0.004352706],"study_design_scores_gemma":[0.0006622579,0.0001062088,0.000002639028,0.0001826722,0.00000659377,0.000001608015,0.00007646768,0.1146336,0.8824049,0.001700838,0.0001576306,0.00006459133],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8962309,0.000006898766,0.1017582,0.0001028415,0.00001025998,0.001700881,0.000001854317,0.000001438048,0.000186785],"genre_scores_gemma":[0.995719,0.000001051251,0.003882041,0.0002088284,0.00004427406,0.000123388,0.00001394822,0.000005715179,0.000001724312],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09948816,"threshold_uncertainty_score":0.231405,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008343238500565491,"score_gpt":0.2318880653097043,"score_spread":0.2235448268091388,"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."}}