{"id":"https://openalex.org/W4224433767","doi":"https://doi.org/10.1021/acs.jcim.2c00019","title":"Dynamic Heterogeneity at the Interface of an Intrinsically Disordered Peptide","display_name":"Dynamic Heterogeneity at the Interface of an Intrinsically Disordered Peptide","publication_year":2022,"publication_date":"2022-04-06","ids":{"openalex":"https://openalex.org/W4224433767","doi":"https://doi.org/10.1021/acs.jcim.2c00019","pmid":"https://pubmed.ncbi.nlm.nih.gov/35384652"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00019","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00019","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5057115914","display_name":"Souvik Mondal","orcid":"https://orcid.org/0000-0001-5225-6233"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Souvik Mondal","raw_affiliation_strings":["Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India","institution_ids":["https://openalex.org/I145894827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006489099","display_name":"Krishna Prasad Ghanta","orcid":"https://orcid.org/0000-0003-2263-9932"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Krishna Prasad Ghanta","raw_affiliation_strings":["Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India","institution_ids":["https://openalex.org/I145894827"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051434187","display_name":"Sanjoy Bandyopadhyay","orcid":"https://orcid.org/0000-0002-3267-6326"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Sanjoy Bandyopadhyay","raw_affiliation_strings":["Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India"],"raw_orcid":"https://orcid.org/0000-0002-3267-6326","affiliations":[{"raw_affiliation_string":"Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India","institution_ids":["https://openalex.org/I145894827"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5051434187"],"corresponding_institution_ids":["https://openalex.org/I145894827"],"apc_list":null,"apc_paid":null,"fwci":1.0398,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.74445396,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"62","issue":"8","first_page":"1942","last_page":"1955"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9997000098228455,"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/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9997000098228455,"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/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/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/2502","display_name":"Biomaterials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.5843281745910645},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.5231603384017944},{"id":"https://openalex.org/keywords/intrinsically-disordered-proteins","display_name":"Intrinsically disordered proteins","score":0.4937001168727875},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.41446366906166077},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.37018492817878723},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.342610239982605},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3360026776790619},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3318467438220978},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.28561902046203613},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19555595517158508},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.18301454186439514},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.14579889178276062}],"concepts":[{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.5843281745910645},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.5231603384017944},{"id":"https://openalex.org/C2778815515","wikidata":"https://www.wikidata.org/wiki/Q3408242","display_name":"Intrinsically disordered proteins","level":2,"score":0.4937001168727875},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.41446366906166077},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.37018492817878723},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.342610239982605},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3360026776790619},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3318467438220978},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.28561902046203613},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19555595517158508},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.18301454186439514},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.14579889178276062},{"id":"https://openalex.org/C58226133","wikidata":"https://www.wikidata.org/wiki/Q1324199","display_name":"Pulmonary surfactant","level":2,"score":0.0},{"id":"https://openalex.org/C55352822","wikidata":"https://www.wikidata.org/wiki/Q5558978","display_name":"Gibbs isotherm","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051844","descriptor_name":"alpha-Synuclein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051844","descriptor_name":"alpha-Synuclein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051844","descriptor_name":"alpha-Synuclein","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},{"descriptor_ui":"D064267","descriptor_name":"Intrinsically Disordered Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064267","descriptor_name":"Intrinsically Disordered Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064267","descriptor_name":"Intrinsically Disordered Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00019","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00019","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35384652","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35384652","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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","score":0.7699999809265137,"id":"https://metadata.un.org/sdg/6"}],"awards":[{"id":"https://openalex.org/G5882108101","display_name":null,"funder_award_id":"CRG/2020/000044","funder_id":"https://openalex.org/F4320334771","funder_display_name":"Science and Engineering Research Board"},{"id":"https://openalex.org/G7038681531","display_name":null,"funder_award_id":"09/081(1272)/2015-EMR-I","funder_id":"https://openalex.org/F4320320721","funder_display_name":"Council of Scientific and Industrial Research, India"},{"id":"https://openalex.org/G817090368","display_name":null,"funder_award_id":"09/081(1312)/2017-EMR-I","funder_id":"https://openalex.org/F4320320721","funder_display_name":"Council of Scientific and Industrial Research, India"}],"funders":[{"id":"https://openalex.org/F4320320721","display_name":"Council of Scientific and Industrial Research, India","ror":"https://ror.org/021wm7p51"},{"id":"https://openalex.org/F4320334771","display_name":"Science and Engineering Research Board","ror":"https://ror.org/03ffdsr55"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":76,"referenced_works":["https://openalex.org/W1873189947","https://openalex.org/W1968280815","https://openalex.org/W1968472876","https://openalex.org/W1971462682","https://openalex.org/W1979399409","https://openalex.org/W1981195523","https://openalex.org/W1991775910","https://openalex.org/W1993299482","https://openalex.org/W1995423697","https://openalex.org/W1995541511","https://openalex.org/W1997555833","https://openalex.org/W1997944660","https://openalex.org/W2002104120","https://openalex.org/W2004942276","https://openalex.org/W2005445244","https://openalex.org/W2013885842","https://openalex.org/W2024891605","https://openalex.org/W2028702957","https://openalex.org/W2033030280","https://openalex.org/W2038758364","https://openalex.org/W2047375078","https://openalex.org/W2048721928","https://openalex.org/W2049587523","https://openalex.org/W2049769943","https://openalex.org/W2050786534","https://openalex.org/W2054737424","https://openalex.org/W2055230590","https://openalex.org/W2058838294","https://openalex.org/W2059382925","https://openalex.org/W2060872117","https://openalex.org/W2062938731","https://openalex.org/W2063225109","https://openalex.org/W2063462994","https://openalex.org/W2065329899","https://openalex.org/W2067174909","https://openalex.org/W2068860002","https://openalex.org/W2078216776","https://openalex.org/W2080187647","https://openalex.org/W2085715764","https://openalex.org/W2089608829","https://openalex.org/W2106140689","https://openalex.org/W2109671158","https://openalex.org/W2113362737","https://openalex.org/W2115134759","https://openalex.org/W2118608964","https://openalex.org/W2125704316","https://openalex.org/W2137605538","https://openalex.org/W2141984612","https://openalex.org/W2142706107","https://openalex.org/W2150981663","https://openalex.org/W2155477793","https://openalex.org/W2158652663","https://openalex.org/W2160633706","https://openalex.org/W2160822610","https://openalex.org/W2165186407","https://openalex.org/W2217128965","https://openalex.org/W2315797775","https://openalex.org/W2325585682","https://openalex.org/W2527428688","https://openalex.org/W2551510211","https://openalex.org/W2555870966","https://openalex.org/W2623383147","https://openalex.org/W2801576224","https://openalex.org/W2801667506","https://openalex.org/W2806161236","https://openalex.org/W2908593759","https://openalex.org/W2949718907","https://openalex.org/W3003777140","https://openalex.org/W3043188420","https://openalex.org/W3093076541","https://openalex.org/W3111190552","https://openalex.org/W3113311955","https://openalex.org/W3216167992","https://openalex.org/W4234347480","https://openalex.org/W4238642012","https://openalex.org/W6651980247"],"related_works":["https://openalex.org/W4293203577","https://openalex.org/W4288038979","https://openalex.org/W2964159616","https://openalex.org/W2969721268","https://openalex.org/W2300545781","https://openalex.org/W2069098917","https://openalex.org/W2084314845","https://openalex.org/W2383104153","https://openalex.org/W2147733973","https://openalex.org/W2077487109"],"abstract_inverted_index":{"It":[0],"is":[1],"believed":[2],"that":[3,113,207],"water":[4,53,72,125,160,203],"around":[5,152,222],"an":[6,14,18,46,79],"intrinsically":[7],"disordered":[8],"protein":[9],"or":[10],"peptide":[11,132,187,225,237],"(IDP)":[12],"in":[13,21,63,74,107,148],"aqueous":[15,108],"environment":[16,151,213],"plays":[17],"important":[19],"role":[20],"guiding":[22],"its":[23,31,55],"conformational":[24,43],"properties":[25,51,70],"and":[26,48,121,181],"aggregation":[27],"behavior.":[28],"However,":[29],"despite":[30],"importance,":[32],"only":[33],"a":[34,97,228],"handful":[35],"of":[36,45,52,71,77,92,100,124,130,145,179,198,200,236],"studies":[37],"exploring":[38],"the":[39,42,49,68,75,119,128,131,149,153,162,175,186,195,201,208,233],"correlation":[40],"between":[41,224],"motions":[44],"IDP":[47,80],"microscopic":[50],"at":[54,227],"surface":[56],"are":[57,139],"reported.":[58],"Attempts":[59],"have":[60,103,188],"been":[61,104,157,189],"made":[62],"this":[64],"work":[65],"to":[66,115,137,191],"study":[67],"dynamic":[69,146,212],"present":[73],"vicinity":[76],"\u03b1-synuclein,":[78],"associated":[81],"with":[82,96,159,194],"Parkinson\u2019s":[83],"disease":[84],"(PD).":[85],"Room":[86],"temperature":[87],"molecular":[88],"dynamics":[89],"(MD)":[90],"simulations":[91],"eight":[93],"\u03b1-synuclein1\u201395":[94],"peptides":[95],"wide":[98],"range":[99],"initial":[101],"conformations":[102],"carried":[105],"out":[106],"media.":[109],"The":[110,171],"calculations":[111],"revealed":[112],"due":[114],"solid-like":[116],"caging":[117],"motions,":[118],"translational":[120],"rotational":[122],"mobility":[123],"molecules":[126],"near":[127,161,185,214],"surfaces":[129],"repeat":[133,154],"unit":[134,165],"segments":[135],"R1":[136],"R7":[138],"significantly":[140],"restricted.":[141],"A":[142],"small":[143],"degree":[144],"heterogeneity":[147],"hydration":[150],"units":[155],"has":[156],"observed":[158],"hydrophobic":[163],"R6":[164,215,223],"exhibiting":[166],"relatively":[167,209],"more":[168,210],"restricted":[169],"diffusivity.":[170],"time":[172,196],"scales":[173],"involving":[174],"overall":[176],"structural":[177],"relaxations":[178],"peptide\u2013water":[180],"water\u2013water":[182],"hydrogen":[183],"bonds":[184],"found":[190],"be":[192],"correlated":[193],"scale":[197],"diffusion":[199],"interfacial":[202],"molecules.":[204],"We":[205],"believe":[206],"hindered":[211],"can":[216],"help":[217],"create":[218],"water-mediated":[219],"contacts":[220],"centered":[221],"monomers":[226],"higher":[229],"concentration,":[230],"thereby":[231],"enhancing":[232],"early":[234],"stages":[235],"aggregation.":[238]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":1}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}
