{"id":"https://openalex.org/W4362601867","doi":"https://doi.org/10.1021/acs.jcim.3c00049","title":"Exploration of the Nucleation Pathway for Supramolecular Fibers","display_name":"Exploration of the Nucleation Pathway for Supramolecular Fibers","publication_year":2023,"publication_date":"2023-04-05","ids":{"openalex":"https://openalex.org/W4362601867","doi":"https://doi.org/10.1021/acs.jcim.3c00049","pmid":"https://pubmed.ncbi.nlm.nih.gov/37017507"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00049","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.3c00049","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/A5059127175","display_name":"Phu K. Tang","orcid":null},"institutions":[{"id":"https://openalex.org/I121847817","display_name":"The Graduate Center, CUNY","ror":"https://ror.org/00awd9g61","country_code":"US","type":"education","lineage":["https://openalex.org/I121847817"]},{"id":"https://openalex.org/I142393192","display_name":"College of Staten Island","ror":"https://ror.org/02p179j44","country_code":"US","type":"education","lineage":["https://openalex.org/I142393192"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Phu K. Tang","raw_affiliation_strings":["Department of Chemistry, College of Staten Island, The City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314, United States","Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Staten Island, The City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314, United States","institution_ids":["https://openalex.org/I142393192","https://openalex.org/I174216632"]},{"raw_affiliation_string":"Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States","institution_ids":["https://openalex.org/I174216632","https://openalex.org/I121847817"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048994371","display_name":"Prabir Khatua","orcid":"https://orcid.org/0000-0002-5336-7645"},"institutions":[{"id":"https://openalex.org/I142393192","display_name":"College of Staten Island","ror":"https://ror.org/02p179j44","country_code":"US","type":"education","lineage":["https://openalex.org/I142393192"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Prabir Khatua","raw_affiliation_strings":["Department of Chemistry, College of Staten Island, The City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Staten Island, The City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314, United States","institution_ids":["https://openalex.org/I142393192","https://openalex.org/I174216632"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103020066","display_name":"Vincenzo Carnevale","orcid":"https://orcid.org/0000-0002-1918-8280"},"institutions":[{"id":"https://openalex.org/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vincenzo Carnevale","raw_affiliation_strings":["Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, United States"],"raw_orcid":"https://orcid.org/0000-0002-1918-8280","affiliations":[{"raw_affiliation_string":"Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, United States","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063124884","display_name":"Sharon M. Loverde","orcid":"https://orcid.org/0000-0002-7643-6498"},"institutions":[{"id":"https://openalex.org/I121847817","display_name":"The Graduate Center, CUNY","ror":"https://ror.org/00awd9g61","country_code":"US","type":"education","lineage":["https://openalex.org/I121847817"]},{"id":"https://openalex.org/I142393192","display_name":"College of Staten Island","ror":"https://ror.org/02p179j44","country_code":"US","type":"education","lineage":["https://openalex.org/I142393192"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Sharon M. Loverde","raw_affiliation_strings":["Department of Chemistry, College of Staten Island, The City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314, United States","Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States","Ph.D. Program in Chemistry and Physics, The Graduate Center of the City University of New York, New York, New York 10016, United States"],"raw_orcid":"https://orcid.org/0000-0002-7643-6498","affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Staten Island, The City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314, United States","institution_ids":["https://openalex.org/I142393192","https://openalex.org/I174216632"]},{"raw_affiliation_string":"Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States","institution_ids":["https://openalex.org/I174216632","https://openalex.org/I121847817"]},{"raw_affiliation_string":"Ph.D. Program in Chemistry and Physics, The Graduate Center of the City University of New York, New York, New York 10016, United States","institution_ids":["https://openalex.org/I174216632","https://openalex.org/I121847817"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5063124884"],"corresponding_institution_ids":["https://openalex.org/I121847817","https://openalex.org/I142393192","https://openalex.org/I174216632"],"apc_list":null,"apc_paid":null,"fwci":0.3676,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.54325799,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":97},"biblio":{"volume":"63","issue":"8","first_page":"2419","last_page":"2426"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.9998999834060669,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9991999864578247,"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/T12285","display_name":"Surface Chemistry and Catalysis","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.8009207844734192},{"id":"https://openalex.org/keywords/stacking","display_name":"Stacking","score":0.7693959474563599},{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.7108960747718811},{"id":"https://openalex.org/keywords/amphiphile","display_name":"Amphiphile","score":0.6090887188911438},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5778238773345947},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5165988206863403},{"id":"https://openalex.org/keywords/nucleation","display_name":"Nucleation","score":0.49443769454956055},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4878664016723633},{"id":"https://openalex.org/keywords/thermotropic-crystal","display_name":"Thermotropic crystal","score":0.4799935519695282},{"id":"https://openalex.org/keywords/supramolecular-assembly","display_name":"Supramolecular assembly","score":0.4652365744113922},{"id":"https://openalex.org/keywords/self-assembly","display_name":"Self-assembly","score":0.45163142681121826},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.4408688545227051},{"id":"https://openalex.org/keywords/polyethylene-glycol","display_name":"Polyethylene glycol","score":0.4303196370601654},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3589738607406616},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3459979295730591},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.339647501707077},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3289979100227356},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.25767040252685547},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.19350627064704895},{"id":"https://openalex.org/keywords/liquid-crystalline","display_name":"Liquid crystalline","score":0.10224556922912598},{"id":"https://openalex.org/keywords/copolymer","display_name":"Copolymer","score":0.06429663300514221}],"concepts":[{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.8009207844734192},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.7693959474563599},{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.7108960747718811},{"id":"https://openalex.org/C67407626","wikidata":"https://www.wikidata.org/wiki/Q5723218","display_name":"Amphiphile","level":4,"score":0.6090887188911438},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5778238773345947},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5165988206863403},{"id":"https://openalex.org/C61048295","wikidata":"https://www.wikidata.org/wiki/Q909022","display_name":"Nucleation","level":2,"score":0.49443769454956055},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4878664016723633},{"id":"https://openalex.org/C22064058","wikidata":"https://www.wikidata.org/wiki/Q7783262","display_name":"Thermotropic crystal","level":4,"score":0.4799935519695282},{"id":"https://openalex.org/C192406513","wikidata":"https://www.wikidata.org/wiki/Q2427921","display_name":"Supramolecular assembly","level":4,"score":0.4652365744113922},{"id":"https://openalex.org/C26856880","wikidata":"https://www.wikidata.org/wiki/Q910150","display_name":"Self-assembly","level":2,"score":0.45163142681121826},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.4408688545227051},{"id":"https://openalex.org/C2776964284","wikidata":"https://www.wikidata.org/wiki/Q410083","display_name":"Polyethylene glycol","level":2,"score":0.4303196370601654},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3589738607406616},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3459979295730591},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.339647501707077},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3289979100227356},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.25767040252685547},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19350627064704895},{"id":"https://openalex.org/C2994273327","wikidata":"https://www.wikidata.org/wiki/Q203989","display_name":"Liquid crystalline","level":3,"score":0.10224556922912598},{"id":"https://openalex.org/C15920480","wikidata":"https://www.wikidata.org/wiki/Q421281","display_name":"Copolymer","level":3,"score":0.06429663300514221}],"mesh":[{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011092","descriptor_name":"Polyethylene Glycols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011092","descriptor_name":"Polyethylene Glycols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011092","descriptor_name":"Polyethylene Glycols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00049","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.3c00049","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:37017507","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37017507","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":[{"score":0.5199999809265137,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G428608246","display_name":"CDMR: Tuning the Mechanical Properties of Ordered Supramolecular Polymers and Their Networks","funder_award_id":"1506937","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5033966755","display_name":null,"funder_award_id":"R15EB020343- 01A1","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G5326229441","display_name":null,"funder_award_id":"R15 EB020343","funder_id":"https://openalex.org/F4320337363","funder_display_name":"National Institute of Biomedical Imaging and Bioengineering"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320309102","display_name":"City University of New York","ror":"https://ror.org/00453a208"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320334361","display_name":"College of Staten Island, City University of New York","ror":"https://ror.org/02p179j44"},{"id":"https://openalex.org/F4320337363","display_name":"National Institute of Biomedical Imaging and Bioengineering","ror":"https://ror.org/00372qc85"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1538071739","https://openalex.org/W1809666471","https://openalex.org/W1965283498","https://openalex.org/W1968706269","https://openalex.org/W1988260329","https://openalex.org/W1989753444","https://openalex.org/W1993177346","https://openalex.org/W1994486848","https://openalex.org/W1999094083","https://openalex.org/W2000846699","https://openalex.org/W2001004103","https://openalex.org/W2005212584","https://openalex.org/W2009158508","https://openalex.org/W2012663156","https://openalex.org/W2024322651","https://openalex.org/W2028611843","https://openalex.org/W2034365540","https://openalex.org/W2051727755","https://openalex.org/W2057806291","https://openalex.org/W2066674793","https://openalex.org/W2066951434","https://openalex.org/W2074553281","https://openalex.org/W2086817352","https://openalex.org/W2094881767","https://openalex.org/W2142996228","https://openalex.org/W2146411229","https://openalex.org/W2149655632","https://openalex.org/W2155430461","https://openalex.org/W2169390877","https://openalex.org/W2255780632","https://openalex.org/W2270714927","https://openalex.org/W2316380082","https://openalex.org/W2321482663","https://openalex.org/W2327281062","https://openalex.org/W2580077525","https://openalex.org/W2594243410","https://openalex.org/W2748361684","https://openalex.org/W2751146038","https://openalex.org/W2913622111","https://openalex.org/W2981091493","https://openalex.org/W2991517223","https://openalex.org/W3093821973","https://openalex.org/W3097864383","https://openalex.org/W3103902133","https://openalex.org/W3201378349","https://openalex.org/W4206678979","https://openalex.org/W4226052702","https://openalex.org/W4282034614","https://openalex.org/W4285387196","https://openalex.org/W4293105585","https://openalex.org/W4307715799"],"related_works":["https://openalex.org/W3023159190","https://openalex.org/W4317828742","https://openalex.org/W2359299490","https://openalex.org/W3157447220","https://openalex.org/W2406858445","https://openalex.org/W1978732880","https://openalex.org/W2471002869","https://openalex.org/W4221000967","https://openalex.org/W2045858007","https://openalex.org/W2037547707"],"abstract_inverted_index":{"The":[0],"pathway":[1,150],"for":[2],"supramolecular":[3,99,148],"fiber":[4],"formation":[5,85],"is":[6,58],"coupled":[7],"with":[8],"the":[9,13,26,30,48,61,78,84,112,130,147],"underlying":[10,131],"order":[11,135],"of":[12,29,32,51,60,81,86,111,124,133,151],"self-assembling":[14],"molecules.":[15],"Here,":[16],"we":[17],"report":[18],"on":[19],"atomistic":[20],"molecular":[21,134],"dynamics":[22],"simulations":[23],"to":[24,46,68,121,145],"characterize":[25,47,146],"initial":[27],"stages":[28],"self-assembly":[31],"a":[33,69,87,97],"model":[34,53],"drug":[35,54],"amphiphile":[36],"in":[37,128],"an":[38,105],"aqueous":[39],"solution.":[40],"We":[41,75,114],"perform":[42],"two-dimensional":[43],"metadynamics":[44],"calculations":[45],"assembly":[49,100,149],"space":[50],"this":[52,122],"amphiphile\u2500Tubustecan,":[55],"TT1.":[56],"TT1":[57],"composed":[59],"hydrophobic":[62],"anticancer":[63],"drug,":[64],"Camptothecin":[65],"(CPT),":[66],"conjugated":[67],"hydrophilic":[70],"polyethylene":[71],"glycol":[72],"(PEG)":[73],"chain.":[74],"find":[76],"that":[77,116],"aromatic":[79,109,155],"stacking":[80,110],"CPT":[82],"drives":[83],"higher-density":[88],"liquid":[89],"droplet.":[90],"This":[91,138],"droplet":[92],"elongates":[93],"and":[94,103,107,143],"can":[95,140],"form":[96],"higher-ordered":[98],"upon":[101,136],"reorganizing":[102],"forming":[104],"interface":[106],"additional":[108],"drugs.":[113],"show":[115],"novel":[117],"reaction":[118],"coordinates":[119],"tailored":[120],"class":[123],"molecules":[125,153],"are":[126],"essential":[127],"capturing":[129],"degree":[132],"assembly.":[137],"approach":[139],"be":[141],"refined":[142],"extended":[144],"other":[152],"containing":[154],"compounds.":[156]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":3}],"updated_date":"2026-06-24T13:16:06.693445","created_date":"2025-10-10T00:00:00"}
