{"id":"W3019265559","doi":"10.1016/j.cplett.2020.137498","title":"Unveiling the transition path region in the one-dimensional free energy landscape of proteins","year":2020,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Indian Institute of Technology Kharagpur; Sponsored Research and Industrial Consultancy; National Institutes of Health; Ministry of Education, India; University of Alberta","keywords":"Anharmonicity; Energy landscape; Metastability; Statistical physics; Monte Carlo method; Physics; Path (computing); Work (physics); Reaction coordinate; Transition state; Molecular dynamics; Chemistry; Chemical physics; Computational chemistry; Thermodynamics; Computer science; Condensed matter physics; Quantum mechanics; Mathematics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004327357,0.00009060324,0.00009242781,0.000004605195,0.00002620803,0.000006859378,0.0002546531,0.00006325826,0.000001174963],"category_scores_gemma":[0.00002047328,0.00005891417,0.00007709258,0.00009490967,0.00007855267,0.000003251968,0.00004809499,0.0001224583,3.743089e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000004204523,"about_ca_system_score_gemma":0.00001605582,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001065922,"about_ca_topic_score_gemma":0.000001308139,"domain_scores_codex":[0.9994193,0.00003930023,0.000121481,0.0001725658,0.0001336353,0.0001137579],"domain_scores_gemma":[0.9996562,0.00001557354,0.00005069633,0.0002364281,0.0000180942,0.00002302991],"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":[0.00006401792,0.00002363351,0.00002202107,0.00001535102,0.00001336396,0.000002097152,0.0001997516,0.0004589669,0.9966524,0.0004408273,0.001621373,0.0004862565],"study_design_scores_gemma":[0.0005247445,0.00006111678,0.00007919811,0.0000181812,0.00001687183,0.000004323501,0.0000453134,0.001512561,0.9949552,0.002122755,0.0005304994,0.0001292119],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.970525,0.0001080067,0.01795812,0.01112919,0.00001768381,0.0001330741,0.0000102336,0.000005503903,0.0001131729],"genre_scores_gemma":[0.9887151,0.000006178162,0.0003338743,0.01043089,0.0003816868,0.00001669432,0.0001054437,0.000009282002,9.177477e-7],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01819002,"threshold_uncertainty_score":0.240245,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008502135505950111,"score_gpt":0.1897312823657847,"score_spread":0.1812291468598346,"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."}}