{"id":"W1998671773","doi":"10.1021/ja054434b","title":"Water Molecules in a Protein Cavity Detected by a Statistical−Mechanical Theory","year":2005,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Nanopore and Nanochannel Transport Studies","field":"Engineering","cited_by":154,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Chemistry; Molecule; Lysozyme; Realization (probability); A priori and a posteriori; Computational chemistry; Chemical physics; Biochemistry; Organic chemistry","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":[0.0001944551,0.0001669399,0.0001643925,0.0003224507,0.0002948435,0.0002661696,0.0004231002,0.0004752093,0.0004356923],"category_scores_gemma":[0.0004139689,0.0001940436,0.0001882436,0.0001326346,0.001569343,0.0003704844,0.0003946862,0.0006086613,0.0000571083],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003786022,"about_ca_system_score_gemma":0.0003120676,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006557519,"about_ca_topic_score_gemma":0.0004611715,"domain_scores_codex":[0.9999198,0.00001346084,0.000002239902,0.00001369227,0.00003524875,0.00001557519],"domain_scores_gemma":[0.9998235,0.00008813041,0.00002047989,0.00002035298,0.00002249883,0.00002500447],"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":[0.0002032433,0.0001352158,0.002709942,0.0001103416,0.00004518468,0.0004830257,0.0003351037,0.0828911,0.7966324,0.1092091,0.0006244374,0.006620934],"study_design_scores_gemma":[0.0000647343,0.000215732,0.003687875,0.00001001573,0.00001507221,0.0001102584,0.00006097497,0.8934401,0.08211501,0.01929923,0.0009317264,0.00004934839],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9599743,0.0001247483,0.0371596,0.0002438942,0.00002304608,0.00001247372,0.00002173536,0.000132021,0.002308209],"genre_scores_gemma":[0.9934782,0.00005715165,0.006022776,0.00003384458,0.00001051442,0.00001877158,0.00001590333,0.000009022513,0.0003537708],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006557519,"threshold_uncertainty_score":0.002746999,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004212913726779482,"score_gpt":0.2026941671135905,"score_spread":0.198481253386811,"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."}}