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By also accounting for correlated motions, we find that the loss of BB entropy is three- to fourfold larger than the SC contribution. Our values differ with some calculations by up to a factor of 3 and depend strongly on 2\u00b0 structure. These results have implications upon other thermodynamic properties, the estimation of entropy using NMR methods, and coarse-grained simulations.<\/jats:p>","DOI":"10.1073\/pnas.1407768111","type":"journal-article","created":{"date-parts":[[2014,10,14]],"date-time":"2014-10-14T00:00:15Z","timestamp":1413244815000},"page":"15396-15401","update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":120,"title":["Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations"],"prefix":"10.1073","volume":"111","author":[{"given":"Michael C.","family":"Baxa","sequence":"first","affiliation":[{"name":"Department of Biochemistry and Molecular Biology,"},{"name":"Institute for Biophysical Dynamics,"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Esmael J.","family":"Haddadian","sequence":"additional","affiliation":[{"name":"Biological Sciences Collegiate Division,"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"John M.","family":"Jumper","sequence":"additional","affiliation":[{"name":"James Franck Institute and Department of Chemistry, and"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karl F.","family":"Freed","sequence":"additional","affiliation":[{"name":"James Franck Institute and Department of Chemistry, and"},{"name":"Computation Institute, The University of Chicago, Chicago, IL 60637"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tobin R.","family":"Sosnick","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Molecular Biology,"},{"name":"Institute for Biophysical Dynamics,"},{"name":"Computation Institute, The University of Chicago, Chicago, IL 60637"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"341","published-online":{"date-parts":[[2014,10,13]]},"reference":[{"key":"e_1_3_3_1_2","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560050312"},{"key":"e_1_3_3_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(97)80028-0"},{"key":"e_1_3_3_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja405200u"},{"key":"e_1_3_3_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct400273t"},{"key":"e_1_3_3_5_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature11271"},{"key":"e_1_3_3_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20786"},{"key":"e_1_3_3_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560041101"},{"key":"e_1_3_3_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2009.05.068"},{"key":"e_1_3_3_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340200108"},{"key":"e_1_3_3_10_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.89.13.5937"},{"key":"e_1_3_3_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2012.11.005"},{"key":"e_1_3_3_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp075220e"},{"key":"e_1_3_3_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp109908u"},{"key":"e_1_3_3_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja3064028"},{"key":"e_1_3_3_15_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(87)90679-6"},{"key":"e_1_3_3_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct300400x"},{"key":"e_1_3_3_17_2","first-page":"926","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen WL","year":"1983","unstructured":"WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein, Comparison of simple potential functions for simulating liquid water. 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