{"id":"https://openalex.org/W2783086523","doi":"https://doi.org/10.3390/computation6010021","title":"The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions","display_name":"The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions","publication_year":2018,"publication_date":"2018-02-26","ids":{"openalex":"https://openalex.org/W2783086523","doi":"https://doi.org/10.3390/computation6010021","mag":"2783086523"},"language":"en","primary_location":{"id":"doi:10.3390/computation6010021","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6010021","pdf_url":"https://www.mdpi.com/2079-3197/6/1/21/pdf?version=1519640241","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/6/1/21/pdf?version=1519640241","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5002664162","display_name":"Joseph F. Rudzinski","orcid":"https://orcid.org/0000-0003-3403-640X"},"institutions":[{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Joseph Rudzinski","raw_affiliation_strings":["Max Planck Institute for Polymer Research, Mainz 55128, Germany"],"raw_orcid":"https://orcid.org/0000-0003-3403-640X","affiliations":[{"raw_affiliation_string":"Max Planck Institute for Polymer Research, Mainz 55128, Germany","institution_ids":["https://openalex.org/I4210095245"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005535171","display_name":"Tristan Bereau","orcid":"https://orcid.org/0000-0001-9945-1271"},"institutions":[{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tristan Bereau","raw_affiliation_strings":["Max Planck Institute for Polymer Research, Mainz 55128, Germany"],"raw_orcid":"https://orcid.org/0000-0001-9945-1271","affiliations":[{"raw_affiliation_string":"Max Planck Institute for Polymer Research, Mainz 55128, Germany","institution_ids":["https://openalex.org/I4210095245"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5002664162"],"corresponding_institution_ids":["https://openalex.org/I4210095245"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.5568,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.64805942,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"6","issue":"1","first_page":"21","last_page":"21"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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":0.9998999834060669,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/conformational-entropy","display_name":"Conformational entropy","score":0.7605016231536865},{"id":"https://openalex.org/keywords/kinetic-energy","display_name":"Kinetic energy","score":0.7373635768890381},{"id":"https://openalex.org/keywords/entropy","display_name":"Entropy (arrow of time)","score":0.577427864074707},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5666078329086304},{"id":"https://openalex.org/keywords/observable","display_name":"Observable","score":0.5246772170066833},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.5191487669944763},{"id":"https://openalex.org/keywords/configuration-entropy","display_name":"Configuration entropy","score":0.4884123206138611},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4185198247432709},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39967983961105347},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33948004245758057},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3352971076965332},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.31130295991897583},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20194721221923828},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.16960471868515015},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1407897174358368},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.1366283893585205},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.06939196586608887}],"concepts":[{"id":"https://openalex.org/C69308434","wikidata":"https://www.wikidata.org/wiki/Q5160266","display_name":"Conformational entropy","level":3,"score":0.7605016231536865},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.7373635768890381},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.577427864074707},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5666078329086304},{"id":"https://openalex.org/C32848918","wikidata":"https://www.wikidata.org/wiki/Q845789","display_name":"Observable","level":2,"score":0.5246772170066833},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.5191487669944763},{"id":"https://openalex.org/C124589349","wikidata":"https://www.wikidata.org/wiki/Q3726376","display_name":"Configuration entropy","level":2,"score":0.4884123206138611},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4185198247432709},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39967983961105347},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33948004245758057},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3352971076965332},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.31130295991897583},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20194721221923828},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.16960471868515015},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1407897174358368},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.1366283893585205},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06939196586608887},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.3390/computation6010021","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6010021","pdf_url":"https://www.mdpi.com/2079-3197/6/1/21/pdf?version=1519640241","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:28ee2b67e6ad424292749ca0a13958ce","is_oa":true,"landing_page_url":"https://doaj.org/article/28ee2b67e6ad424292749ca0a13958ce","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":"Computation, Vol 6, Iss 1, p 21 (2018)","raw_type":"article"},{"id":"pmh:oai:escidoc.org:escidoc:2603206","is_oa":true,"landing_page_url":"http://hdl.handle.net/21.11116/0000-0001-8421-4","pdf_url":null,"source":{"id":"https://openalex.org/S7407052962","display_name":"Max Planck Digital Library","issn_l":null,"issn":[],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:mdpi.com:/2079-3197/6/1/21/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/computation6010021","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Computation; Volume 6; Issue 1; Pages: 21","raw_type":"Text"},{"id":"pmh:oai:pure.mpg.de:item_2603206","is_oa":true,"landing_page_url":"https://hdl.handle.net/21.11116/0000-0001-8421-4","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.3390/computation6010021","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation6010021","pdf_url":"https://www.mdpi.com/2079-3197/6/1/21/pdf?version=1519640241","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320308269","display_name":"Alexander von Humboldt-Stiftung","ror":"https://ror.org/012kf4317"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2783086523.pdf","grobid_xml":"https://content.openalex.org/works/W2783086523.grobid-xml"},"referenced_works_count":50,"referenced_works":["https://openalex.org/W585413800","https://openalex.org/W1550166367","https://openalex.org/W1845618662","https://openalex.org/W1939843585","https://openalex.org/W1964556356","https://openalex.org/W1966078827","https://openalex.org/W1967333579","https://openalex.org/W1973060931","https://openalex.org/W1992898397","https://openalex.org/W2005864112","https://openalex.org/W2012220598","https://openalex.org/W2014095962","https://openalex.org/W2017562024","https://openalex.org/W2023921624","https://openalex.org/W2039281764","https://openalex.org/W2039569314","https://openalex.org/W2043793450","https://openalex.org/W2044201287","https://openalex.org/W2044882887","https://openalex.org/W2045332616","https://openalex.org/W2062389381","https://openalex.org/W2062421175","https://openalex.org/W2062629061","https://openalex.org/W2080845527","https://openalex.org/W2085142174","https://openalex.org/W2085213650","https://openalex.org/W2088010865","https://openalex.org/W2109924599","https://openalex.org/W2131866773","https://openalex.org/W2143592395","https://openalex.org/W2144288821","https://openalex.org/W2161411241","https://openalex.org/W2161731099","https://openalex.org/W2163987934","https://openalex.org/W2170665034","https://openalex.org/W2226825552","https://openalex.org/W2240092441","https://openalex.org/W2252333823","https://openalex.org/W2261031917","https://openalex.org/W2313374938","https://openalex.org/W2326384661","https://openalex.org/W2334841042","https://openalex.org/W2345839951","https://openalex.org/W2413334978","https://openalex.org/W2467323641","https://openalex.org/W2559637536","https://openalex.org/W2752868261","https://openalex.org/W3100013967","https://openalex.org/W3100810942","https://openalex.org/W6704528621"],"related_works":["https://openalex.org/W2012054936","https://openalex.org/W2083081243","https://openalex.org/W1408737002","https://openalex.org/W4210540020","https://openalex.org/W2107713759","https://openalex.org/W2165011779","https://openalex.org/W1973982314","https://openalex.org/W2068156642","https://openalex.org/W2035144286","https://openalex.org/W4232024361"],"abstract_inverted_index":{"Coarse-grained":[0],"molecular":[1],"simulation":[2,42],"models":[3,162,190],"can":[4],"provide":[5],"significant":[6],"insight":[7],"into":[8],"the":[9,35,59,74,91,98,103,122,128,131,136,142,145,151,175,180,199,202,217,221],"complex":[10],"behavior":[11],"of":[12,22,32,40,55,76,81,85,87,106,130,138,144,157,161,179,195,220],"protein":[13],"systems,":[14],"but":[15,167],"suffer":[16],"from":[17],"an":[18],"inherently":[19],"distorted":[20],"description":[21],"dynamical":[23],"properties.":[24],"We":[25,96],"recently":[26],"demonstrated":[27],"that,":[28],"for":[29,72,189],"a":[30,41,47,52,69,82,107,114,158,182,192],"heptapeptide":[31],"alanine":[33],"residues,":[34],"structural":[36,177],"and":[37,111,120,206],"kinetic":[38,155,186,210],"properties":[39,156,211],"model":[43,110,117],"are":[44,172],"linked":[45],"in":[46,58,79,141,184],"rather":[48],"simple":[49,108],"way,":[50],"given":[51],"certain":[53],"level":[54],"physics":[56],"present":[57],"model.":[60,222],"In":[61],"this":[62],"work,":[63],"we":[64],"extend":[65],"these":[66,185],"findings":[67],"to":[68,118],"longer":[70],"peptide,":[71],"which":[73],"representation":[75,194],"configuration":[77],"space":[78,105],"terms":[80],"full":[83],"enumeration":[84],"sequences":[86],"helical/coil":[88],"states":[89],"along":[90],"peptide":[92],"backbone":[93],"is":[94,212],"impractical.":[95],"verify":[97],"structural-kinetic":[99,146],"relationships":[100],"by":[101,174,215],"scanning":[102],"parameter":[104],"native-biased":[109],"then":[112],"employ":[113],"distinct":[115,193],"transferable":[116],"validate":[119],"generalize":[121],"conclusions.":[123],"Our":[124],"results":[125],"further":[126],"demonstrate":[127],"validity":[129],"previous":[132],"findings,":[133],"while":[134,150],"clarifying":[135],"role":[137],"conformational":[139,170,218],"entropy":[140,171,219],"determination":[143],"relationships.":[147],"More":[148],"specifically,":[149],"global,":[152],"long":[153],"timescale":[154],"particular":[159],"class":[160],"with":[163,191],"varying":[164,216],"energetic":[165],"parameters":[166],"approximately":[168],"fixed":[169],"determined":[173],"overarching":[176],"features":[178],"ensemble,":[181],"shift":[183],"observables":[187],"occurs":[188],"steric":[196],"interactions.":[197],"At":[198],"same":[200],"time,":[201],"relationship":[203],"between":[204],"structure":[205],"more":[207],"local,":[208],"faster":[209],"not":[213],"affected":[214]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}