{"id":"W2133808066","doi":"10.1002/jcc.24235","title":"Free energies of solvation in the context of protein folding: Implications for implicit and explicit solvent models","year":2015,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia Hospital","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Solvation; Solvent models; Implicit solvation; Folding (DSP implementation); Context (archaeology); Polar; Surface tension; Chemistry; Solvent; Statistical physics; Protein folding; Dielectric; Solvent effects; Thermodynamics; Computational chemistry; Chemical physics; Physics; Organic chemistry; Quantum mechanics","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":[0.0002415488,0.0000665371,0.0001325274,0.00002348634,0.00001760512,0.00000699067,0.0001802491,0.00006480757,3.338924e-7],"category_scores_gemma":[0.0001075366,0.00005227428,0.00006209924,0.00004741613,0.00004040088,0.000009627754,0.00003671569,0.0000519939,6.124076e-9],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001210002,"about_ca_system_score_gemma":0.0001483683,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004501095,"about_ca_topic_score_gemma":0.000002145515,"domain_scores_codex":[0.9993711,0.00001306585,0.0003518047,0.00007523414,0.0001246665,0.0000641998],"domain_scores_gemma":[0.9990177,0.00003805446,0.0003690269,0.0001131098,0.0004322162,0.00002985877],"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":[0.00018273,0.00006625364,0.0005367509,0.00008640518,0.00004872689,2.525485e-7,0.000268431,0.05937394,0.932717,0.005279282,0.0003113165,0.001128978],"study_design_scores_gemma":[0.002228666,0.000368395,0.002004094,0.00006859579,0.00003274731,0.00009327263,0.0007104063,0.003270237,0.5671366,0.4236816,0.0002706063,0.0001347415],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9528992,0.0006282599,0.04575188,0.0004399271,0.00001109815,0.0001375741,0.00005139664,7.942987e-7,0.00007988569],"genre_scores_gemma":[0.9940863,0.00001360454,0.005706422,0.00004999349,0.00007453185,0.00001618887,0.00003990056,0.000005438871,0.000007675717],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4184023,"threshold_uncertainty_score":0.2131683,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02304068983861031,"score_gpt":0.2744154640251941,"score_spread":0.2513747741865838,"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."}}