{"id":"W2167092159","doi":"10.1021/jp403600q","title":"Density Functional Theory for Protein Transfer Free Energy","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Solvation; Chemistry; Chemical physics; Solvent; Thermodynamics; Excluded volume; Density functional theory; Implicit solvation; Solvent models; Accessible surface area; Molecular dynamics; Solvent effects; Computational chemistry; Polymer; Physics; 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":[0.001327766,0.001118752,0.001602946,0.001229367,0.0008118083,0.00119187,0.001979719,0.002146238,0.01095993],"category_scores_gemma":[0.00212474,0.0003842496,0.001262597,0.001583659,0.001054998,0.001273828,0.00156023,0.002302176,0.00267382],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001862739,"about_ca_system_score_gemma":0.001237698,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005257532,"about_ca_topic_score_gemma":0.00268033,"domain_scores_codex":[0.9993743,0.0003033508,0.00002502635,0.0000544639,0.0001797255,0.00006308133],"domain_scores_gemma":[0.9992956,0.0003606971,0.0000346527,0.00009399004,0.0001746236,0.00004041016],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00001915305,0.00003625672,0.0001851668,0.0003399353,0.00005150102,0.0001462045,0.00006576987,0.1350826,0.0007264509,0.8396483,0.00836427,0.01533441],"study_design_scores_gemma":[0.00001933821,0.00001862782,0.0001272762,0.00008103139,0.00001203685,0.00005195112,0.00002601186,0.6227427,0.0001680576,0.3588233,0.01790474,0.00002497608],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00583154,0.01621473,0.9116133,0.004094161,0.001269655,0.0002702317,0.001361099,0.0005235955,0.05882165],"genre_scores_gemma":[0.3560857,0.0249484,0.5366218,0.003183356,0.00228602,0.004477374,0.003274933,0.001198746,0.06792361],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01095993,"threshold_uncertainty_score":0.03666461,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004366713784704474,"score_gpt":0.1940884875907226,"score_spread":0.1897217738060181,"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."}}