{"id":"W2516065577","doi":"10.1016/j.bpj.2015.11.3452","title":"Solvation Structure and Quasidynamics of Biomolecules Steered with Effective Solvation Forces Obtained From Molecular Theory of Solvation","year":2016,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Solvation; Chemistry; Solvation shell; Implicit solvation; Molecular dynamics; Computational chemistry; Thermodynamics; Molecule; Steric effects; Chemical physics; Organic chemistry; Physics","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":[0.0006606728,0.0005828739,0.0007438897,0.0007054788,0.0008020821,0.0009797763,0.001475105,0.001292592,0.001192717],"category_scores_gemma":[0.001686135,0.0004698385,0.0004803064,0.000492963,0.001847078,0.001375275,0.00095099,0.001037767,0.0001446574],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001044347,"about_ca_system_score_gemma":0.0008274021,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002489756,"about_ca_topic_score_gemma":0.00157894,"domain_scores_codex":[0.9997604,0.00007855114,0.000009025799,0.00002810497,0.00007235739,0.00005154724],"domain_scores_gemma":[0.9995764,0.000132632,0.00005315143,0.00006341754,0.00008095247,0.00009351328],"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":[0.0004268874,0.000194079,0.001469884,0.0001438859,0.00008117397,0.0004808557,0.00040342,0.744474,0.02320322,0.2197299,0.001065678,0.008326929],"study_design_scores_gemma":[0.00003812065,0.00003448278,0.0004261828,0.000004527533,0.000004575192,0.00001727624,0.00002352067,0.9808106,0.0007277442,0.01775392,0.0001454942,0.00001359955],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8915028,0.0004265103,0.1006946,0.0005981999,0.0001214757,0.00005595441,0.00007035948,0.0001597824,0.006370404],"genre_scores_gemma":[0.9882427,0.0001898636,0.009673576,0.0001005949,0.00003625299,0.00007903866,0.0001000283,0.00007402703,0.001503933],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002489756,"threshold_uncertainty_score":0.0075773,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002486387287741098,"score_gpt":0.2041930814066805,"score_spread":0.2017066941189394,"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."}}