{"id":"https://openalex.org/W2579597619","doi":"https://doi.org/10.1371/journal.pcbi.1005314","title":"Is the Conformational Ensemble of Alzheimer\u2019s A\u03b210-40 Peptide Force Field Dependent?","display_name":"Is the Conformational Ensemble of Alzheimer\u2019s A\u03b210-40 Peptide Force Field Dependent?","publication_year":2017,"publication_date":"2017-01-13","ids":{"openalex":"https://openalex.org/W2579597619","doi":"https://doi.org/10.1371/journal.pcbi.1005314","mag":"2579597619","pmid":"https://pubmed.ncbi.nlm.nih.gov/28085875"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1005314","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005314","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005314&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005314&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5025626533","display_name":"Christopher M. Siwy","orcid":"https://orcid.org/0000-0002-6696-2697"},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher M. Siwy","raw_affiliation_strings":["School of Systems Biology, George Mason University, Manassas, Virginia, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Systems Biology, George Mason University, Manassas, Virginia, United States of America","institution_ids":["https://openalex.org/I162714631"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056432209","display_name":"Christopher Lockhart","orcid":"https://orcid.org/0000-0001-7137-2088"},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher Lockhart","raw_affiliation_strings":["School of Systems Biology, George Mason University, Manassas, Virginia, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-7137-2088","affiliations":[{"raw_affiliation_string":"School of Systems Biology, George Mason University, Manassas, Virginia, United States of America","institution_ids":["https://openalex.org/I162714631"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079525568","display_name":"Dmitri K. Klimov","orcid":"https://orcid.org/0000-0002-2893-867X"},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Dmitri K. Klimov","raw_affiliation_strings":["School of Systems Biology, George Mason University, Manassas, Virginia, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-2893-867X","affiliations":[{"raw_affiliation_string":"School of Systems Biology, George Mason University, Manassas, Virginia, United States of America","institution_ids":["https://openalex.org/I162714631"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5079525568"],"corresponding_institution_ids":["https://openalex.org/I162714631"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":1.6823,"has_fulltext":true,"cited_by_count":24,"citation_normalized_percentile":{"value":0.83738476,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"13","issue":"1","first_page":"e1005314","last_page":"e1005314"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10086","display_name":"Alzheimer's disease research and treatments","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2737","display_name":"Physiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7078179121017456},{"id":"https://openalex.org/keywords/radius-of-gyration","display_name":"Radius of gyration","score":0.5920547246932983},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5912003517150879},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5321884155273438},{"id":"https://openalex.org/keywords/protein-secondary-structure","display_name":"Protein secondary structure","score":0.5037915110588074},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.4207955300807953},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3383792042732239},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.29151082038879395},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.26040565967559814}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7078179121017456},{"id":"https://openalex.org/C168568712","wikidata":"https://www.wikidata.org/wiki/Q909999","display_name":"Radius of gyration","level":3,"score":0.5920547246932983},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5912003517150879},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5321884155273438},{"id":"https://openalex.org/C62614982","wikidata":"https://www.wikidata.org/wiki/Q904984","display_name":"Protein secondary structure","level":2,"score":0.5037915110588074},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.4207955300807953},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3383792042732239},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.29151082038879395},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26040565967559814},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1371/journal.pcbi.1005314","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005314","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005314&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},{"id":"pmid:28085875","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28085875","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:RePEc:plo:pcbi00:1005314","is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1005314","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},{"id":"pmh:oai:doaj.org/article:22ab11fe2f13472085a08fb8be84cbe1","is_oa":true,"landing_page_url":"https://doaj.org/article/22ab11fe2f13472085a08fb8be84cbe1","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 13, Iss 1, p e1005314 (2017)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:5279813","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5279813","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1005314","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005314","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005314&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.800000011920929,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2579597619.pdf","grobid_xml":"https://content.openalex.org/works/W2579597619.grobid-xml"},"referenced_works_count":62,"referenced_works":["https://openalex.org/W392167018","https://openalex.org/W1964117773","https://openalex.org/W1966352035","https://openalex.org/W1973897761","https://openalex.org/W1976499671","https://openalex.org/W1979543098","https://openalex.org/W1980825524","https://openalex.org/W1981735680","https://openalex.org/W1984890358","https://openalex.org/W1985070997","https://openalex.org/W1986396635","https://openalex.org/W1986800510","https://openalex.org/W1989322076","https://openalex.org/W1990719397","https://openalex.org/W1993785346","https://openalex.org/W1994454005","https://openalex.org/W2002911779","https://openalex.org/W2007452453","https://openalex.org/W2008151389","https://openalex.org/W2017021169","https://openalex.org/W2017498115","https://openalex.org/W2019756747","https://openalex.org/W2027408247","https://openalex.org/W2032161274","https://openalex.org/W2035165231","https://openalex.org/W2040809566","https://openalex.org/W2042602228","https://openalex.org/W2044862505","https://openalex.org/W2050333027","https://openalex.org/W2051039246","https://openalex.org/W2051381895","https://openalex.org/W2060757799","https://openalex.org/W2060872117","https://openalex.org/W2061144516","https://openalex.org/W2073394015","https://openalex.org/W2080188490","https://openalex.org/W2091476323","https://openalex.org/W2100884728","https://openalex.org/W2103815459","https://openalex.org/W2107363753","https://openalex.org/W2108629610","https://openalex.org/W2109154308","https://openalex.org/W2114078421","https://openalex.org/W2121374178","https://openalex.org/W2122814674","https://openalex.org/W2126652410","https://openalex.org/W2134293050","https://openalex.org/W2141920771","https://openalex.org/W2154721456","https://openalex.org/W2157325204","https://openalex.org/W2157339888","https://openalex.org/W2177839940","https://openalex.org/W2234602429","https://openalex.org/W2240761048","https://openalex.org/W2263075894","https://openalex.org/W2289704112","https://openalex.org/W2314989627","https://openalex.org/W2324869897","https://openalex.org/W2327880765","https://openalex.org/W2466292742","https://openalex.org/W2525448865","https://openalex.org/W2555870966"],"related_works":["https://openalex.org/W3127534742","https://openalex.org/W2028501277","https://openalex.org/W2958842278","https://openalex.org/W2949262429","https://openalex.org/W2002038078","https://openalex.org/W2022269912","https://openalex.org/W4366465732","https://openalex.org/W1986931250","https://openalex.org/W2811043963","https://openalex.org/W2161972019"],"abstract_inverted_index":{"By":[0],"applying":[1],"REMD":[2],"simulations":[3,135],"we":[4,290],"have":[5,57,152],"performed":[6],"comparative":[7],"analysis":[8,210],"of":[9,13,54,211,268,282,305],"the":[10,74,127,204,209,262,265,275,283,301],"conformational":[11,266,307],"ensembles":[12,267],"amino-truncated":[14],"A\u03b210-40":[15,40,60,114,234,269,306],"peptide":[16],"produced":[17],"with":[18,68,168,221,296],"five":[19],"force":[20,87,147,200,219,294],"fields,":[21,148],"which":[22],"combine":[23],"four":[24],"protein":[25],"parameterizations":[26],"(CHARMM36,":[27],"CHARMM22*,":[28],"CHARMM22/cmap,":[29],"and":[30,32,37,52,62,65,98,133,150,185,191,213,235,248,270,274],"OPLS-AA)":[31],"two":[33,146],"water":[34,105],"models":[35],"(standard":[36],"modified":[38],"TIP3P).":[39],"conformations":[41],"were":[42],"analyzed":[43],"by":[44,96],"computing":[45],"secondary":[46,111,128],"structure,":[47,115],"backbone":[48],"fluctuations,":[49],"tertiary":[50,113,140,173],"interactions,":[51],"radius":[53],"gyration.":[55],"We":[56],"also":[58],"calculated":[59],"3JHNH\u03b1-coupling":[61,212],"RDC":[63,214],"constants":[64,215,238],"compared":[66],"them":[67,156],"their":[69,139],"experimental":[70,236],"counterparts":[71],"obtained":[72],"for":[73,250],"full-length":[75,284],"A\u03b21-40":[76,237,255,271],"peptide.":[77,285],"Our":[78,194],"study":[79],"led":[80,225],"us":[81,226],"to":[82,176,227],"several":[83],"conclusions.":[84],"First,":[85],"all":[86,199],"fields":[88,201],"predict":[89],"that":[90,197,231,261,292],"A\u03b2":[91,177],"adopts":[92],"unfolded":[93],"structure":[94],"dominated":[95],"turn":[97],"random":[99],"coil":[100],"conformations.":[101,179],"Second,":[102],"specific":[103],"TIP3P":[104,118,223,298],"model":[106,119,224,299],"does":[107],"not":[108],"dramatically":[109],"affect":[110],"or":[112,160,256],"albeit":[116],"standard":[117,222,297],"favors":[120],"slightly":[121],"more":[122],"compact":[123],"states.":[124],"Third,":[125],"although":[126],"structures":[129],"observed":[130],"in":[131,232,241,264],"CHARMM36":[132,159,218,293],"CHARMM22/cmap":[134],"are":[136,239,272],"qualitatively":[137],"similar,":[138],"interactions":[141,174],"show":[142],"little":[143],"consistency.":[144],"Fourth,":[145],"OPLS-AA":[149,162],"CHARMM22*":[151,180,202],"unique":[153],"features":[154],"setting":[155],"apart":[157],"from":[158,206],"CHARMM22/cmap.":[161],"reveals":[163],"moderate":[164,182],"\u03b2-structure":[165],"propensity":[166,184],"coupled":[167],"extensive,":[169],"but":[170],"weak":[171],"long-range":[172],"leading":[175],"collapsed":[178],"exhibits":[181],"helix":[183],"generates":[186],"multiple":[187],"exceptionally":[188],"stable":[189],"long-":[190],"short-range":[192],"interactions.":[193],"investigation":[195],"suggests":[196,260],"among":[198],"differs":[203],"most":[205,302],"CHARMM36.":[207],"Fifth,":[208],"based":[216],"on":[217,287],"field":[220,295],"an":[228],"unexpected":[229],"finding":[230],"silico":[233],"generally":[240],"better":[242],"agreement":[243],"than":[244],"these":[245],"quantities":[246],"computed":[247],"measured":[249],"identical":[251],"peptides,":[252],"such":[253],"as":[254,280],"A\u03b21-42.":[257],"This":[258],"observation":[259],"differences":[263],"small":[273],"former":[276],"can":[277],"be":[278],"used":[279],"proxy":[281],"Based":[286],"this":[288],"argument,":[289],"concluded":[291],"produces":[300],"accurate":[303],"representation":[304],"ensemble.":[308]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}
