{"id":"W1964758803","doi":"10.1016/s0010-4655(00)00215-0","title":"Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations","year":2001,"lang":"en","type":"article","venue":"Computer Physics Communications","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1025,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"Medical Research Council","keywords":"Umbrella sampling; Free energy perturbation; Thermodynamic integration; Histogram; Molecular dynamics; Energy (signal processing); Statistical physics; Sampling (signal processing); Extension (predicate logic); Algorithm; Computer science; Mathematics; Physics; Computational chemistry; Chemistry; Statistics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02847951196345791,"score_gpt":0.3012269714571961,"score_spread":0.2727474594937381,"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."}}