{"id":"W2002287050","doi":"10.1021/jp102587q","title":"Calculation of Local Water Densities in Biological Systems: A Comparison of Molecular Dynamics Simulations and the 3D-RISM-KH Molecular Theory of Solvation","year":2010,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":89,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"National Institute of General Medical Sciences; National Eye Institute","keywords":"Molecular dynamics; Solvation; Biomolecule; Statistical physics; Chemical physics; Resolution (logic); Function (biology); Chemistry; Molecule; Biological system; Physics; Computational chemistry; Computer science","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":[0.0008788787,0.0006513455,0.001155878,0.000790239,0.0004567502,0.0005845376,0.001359885,0.00100831,0.0007372055],"category_scores_gemma":[0.00230936,0.0002935723,0.0007242717,0.0007285026,0.0008086089,0.001022497,0.0009543566,0.0008001152,0.0001904585],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008127599,"about_ca_system_score_gemma":0.0007547098,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003862413,"about_ca_topic_score_gemma":0.001983273,"domain_scores_codex":[0.9997025,0.0001017654,0.00001572122,0.00003180987,0.0001214245,0.00002670775],"domain_scores_gemma":[0.9991934,0.0004314819,0.00007114089,0.000108216,0.0001315009,0.00006434943],"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":[0.0002357163,0.0001551989,0.002285419,0.000360417,0.00009781816,0.0002861951,0.0003256991,0.9270324,0.01749116,0.02911331,0.0004876779,0.02212914],"study_design_scores_gemma":[0.00002380815,0.00003462982,0.0003199513,0.00001705926,0.000008745023,0.00002430042,0.00002560832,0.9926803,0.004207584,0.002180758,0.0004644824,0.000012938],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6839551,0.006059075,0.2972851,0.001063106,0.0001389184,0.0001474726,0.0003797627,0.0009404799,0.01003093],"genre_scores_gemma":[0.9056837,0.003123844,0.08875345,0.0001129733,0.00005363347,0.0002779067,0.000392764,0.0003744721,0.001227352],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003862413,"threshold_uncertainty_score":0.00767988,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007325109684306746,"score_gpt":0.257049269026884,"score_spread":0.2497241593425772,"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."}}