{"id":"https://openalex.org/W4388819843","doi":"https://doi.org/10.1021/acs.jcim.3c01382","title":"Molecular Aggregation Behavior and Microscopic Heterogeneity in Binary Osmolyte\u2013Water Solutions","display_name":"Molecular Aggregation Behavior and Microscopic Heterogeneity in Binary Osmolyte\u2013Water Solutions","publication_year":2023,"publication_date":"2023-11-20","ids":{"openalex":"https://openalex.org/W4388819843","doi":"https://doi.org/10.1021/acs.jcim.3c01382","pmid":"https://pubmed.ncbi.nlm.nih.gov/37983534"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01382","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01382","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/A5026890095","display_name":"Jiwon Seo","orcid":"https://orcid.org/0000-0003-0085-9774"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jiwon Seo","raw_affiliation_strings":["Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0003-0085-9774","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104074463","display_name":"Ravi Singh","orcid":"https://orcid.org/0000-0001-5402-5068"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Ravi Singh","raw_affiliation_strings":["Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102933579","display_name":"Jonghyuk Ryu","orcid":"https://orcid.org/0009-0008-7868-2693"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jonghyuk Ryu","raw_affiliation_strings":["Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea"],"raw_orcid":"https://orcid.org/0009-0008-7868-2693","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070496831","display_name":"Jun\u2010Ho Choi","orcid":null},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"education","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Jun-Ho Choi","raw_affiliation_strings":["Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0001-5237-5566","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5070496831"],"corresponding_institution_ids":["https://openalex.org/I39534123"],"apc_list":null,"apc_paid":null,"fwci":1.1707,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.78204264,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"64","issue":"1","first_page":"138","last_page":"149"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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"}},{"id":"https://openalex.org/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.9976000189781189,"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/T10721","display_name":"Surfactants and Colloidal Systems","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/osmolyte","display_name":"Osmolyte","score":0.9954761862754822},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7636210918426514},{"id":"https://openalex.org/keywords/tetramethylurea","display_name":"Tetramethylurea","score":0.6328535676002502},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.47370976209640503},{"id":"https://openalex.org/keywords/trimethylamine","display_name":"Trimethylamine","score":0.4562585949897766},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3678901791572571},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.26635539531707764},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.26318347454071045},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0750618577003479}],"concepts":[{"id":"https://openalex.org/C127160389","wikidata":"https://www.wikidata.org/wiki/Q415608","display_name":"Osmolyte","level":2,"score":0.9954761862754822},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7636210918426514},{"id":"https://openalex.org/C2911131995","wikidata":"https://www.wikidata.org/wiki/Q26699773","display_name":"Tetramethylurea","level":3,"score":0.6328535676002502},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.47370976209640503},{"id":"https://openalex.org/C2776149385","wikidata":"https://www.wikidata.org/wiki/Q423953","display_name":"Trimethylamine","level":2,"score":0.4562585949897766},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3678901791572571},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.26635539531707764},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.26318347454071045},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0750618577003479},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D008744","descriptor_name":"Methylamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008744","descriptor_name":"Methylamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008744","descriptor_name":"Methylamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008744","descriptor_name":"Methylamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008782","descriptor_name":"Methylurea Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","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":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c01382","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01382","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:37983534","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37983534","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":0.8500000238418579,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G563828937","display_name":null,"funder_award_id":"2023R1A2C1002559","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G5762947189","display_name":null,"funder_award_id":"RS-2023-00262743","funder_id":"https://openalex.org/F4320321681","funder_display_name":"Ministry of Trade, Industry and Energy"},{"id":"https://openalex.org/G8787604116","display_name":null,"funder_award_id":"2018R1D1A1B07042015","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"}],"funders":[{"id":"https://openalex.org/F4320321681","display_name":"Ministry of Trade, Industry and Energy","ror":"https://ror.org/008nkqk13"},{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W359935517","https://openalex.org/W1828678689","https://openalex.org/W1965060145","https://openalex.org/W1965979869","https://openalex.org/W1968874285","https://openalex.org/W1976485370","https://openalex.org/W1984122795","https://openalex.org/W1985468468","https://openalex.org/W1997723318","https://openalex.org/W2003003096","https://openalex.org/W2003826802","https://openalex.org/W2003949305","https://openalex.org/W2005511857","https://openalex.org/W2005770968","https://openalex.org/W2006708449","https://openalex.org/W2006927892","https://openalex.org/W2012561030","https://openalex.org/W2022651100","https://openalex.org/W2023159932","https://openalex.org/W2025768791","https://openalex.org/W2029589116","https://openalex.org/W2031964756","https://openalex.org/W2045933761","https://openalex.org/W2049000003","https://openalex.org/W2055230590","https://openalex.org/W2056503911","https://openalex.org/W2065367944","https://openalex.org/W2067920075","https://openalex.org/W2075941490","https://openalex.org/W2076030643","https://openalex.org/W2076769060","https://openalex.org/W2081622402","https://openalex.org/W2082455431","https://openalex.org/W2083697638","https://openalex.org/W2093577194","https://openalex.org/W2106043217","https://openalex.org/W2113282146","https://openalex.org/W2116888800","https://openalex.org/W2122974066","https://openalex.org/W2124351751","https://openalex.org/W2125482831","https://openalex.org/W2131241306","https://openalex.org/W2159669148","https://openalex.org/W2162651138","https://openalex.org/W2168666977","https://openalex.org/W2171646758","https://openalex.org/W2290065137","https://openalex.org/W2322256054","https://openalex.org/W2328165206","https://openalex.org/W2329456522","https://openalex.org/W2333294020","https://openalex.org/W2333752828","https://openalex.org/W2404479285","https://openalex.org/W2496395872","https://openalex.org/W2499293602","https://openalex.org/W2517117885","https://openalex.org/W2547348805","https://openalex.org/W2781674676","https://openalex.org/W2787741036","https://openalex.org/W2883902797","https://openalex.org/W2990796728","https://openalex.org/W3007744475","https://openalex.org/W3034441720","https://openalex.org/W3040247665","https://openalex.org/W3082799173","https://openalex.org/W3128371913","https://openalex.org/W3163431067","https://openalex.org/W3165089360","https://openalex.org/W3188774648","https://openalex.org/W4200230281","https://openalex.org/W4224239693","https://openalex.org/W4224278874","https://openalex.org/W4238591275","https://openalex.org/W4246244865","https://openalex.org/W4250831670","https://openalex.org/W4308470472","https://openalex.org/W4310535931","https://openalex.org/W4323294735","https://openalex.org/W4367838013","https://openalex.org/W4377089245"],"related_works":["https://openalex.org/W2614179370","https://openalex.org/W2037554813","https://openalex.org/W997895690","https://openalex.org/W2030422149","https://openalex.org/W1965982125","https://openalex.org/W2533606635","https://openalex.org/W2044411855","https://openalex.org/W4388819843","https://openalex.org/W2025077968","https://openalex.org/W1985015433"],"abstract_inverted_index":{"Osmolytes,":[0],"small":[1],"organic":[2],"compounds,":[3],"play":[4],"a":[5,74,95,125],"key":[6],"role":[7],"in":[8,13,57,99,146],"modulating":[9],"the":[10,17,21,30,38,44,58,100,114,130,141,147],"protein":[11,120],"stability":[12,121],"aqueous":[14],"solutions,":[15],"but":[16,92],"operating":[18],"mechanism":[19,115],"of":[20,32,40,46,62,84,116,143],"osmolyte":[22,33,60,85,117],"remains":[23],"inconclusive.":[24],"Here,":[25],"we":[26],"attempt":[27],"to":[28,78],"clarify":[29],"mode":[31],"action":[34,118],"by":[35,105],"quantitatively":[36],"estimating":[37],"microheterogeneity":[39],"osmolyte\u2013water":[41,148],"mixtures":[42],"with":[43,81,90],"aid":[45],"molecular":[47],"dynamics":[48],"simulation,":[49],"graph":[50],"theoretical":[51],"analysis,":[52],"and":[53,69,135,137],"spatial":[54],"distribution":[55],"measurement":[56],"four":[59],"solutions":[61],"trimethylamine-N-oxide":[63],"(TMAO),":[64],"tetramethylurea":[65],"(TMU),":[66],"dimethyl":[67],"sulfoxide,":[68],"urea.":[70],"TMAO,":[71],"acting":[72],"as":[73,124],"protecting":[75],"osmolyte,":[76],"tends":[77],"remain":[79],"isolated":[80],"no":[82],"formation":[83],"aggregates":[86],"while":[87],"preferentially":[88],"interacting":[89],"water,":[91],"there":[93],"is":[94,122],"strong":[96],"aggregation":[97],"propensity":[98],"denaturant":[101],"TMU":[102,110],"solution,":[103],"characterized":[104],"favored":[106],"hydrophobic":[107],"interactions":[108,132,139],"between":[109,133],"molecules.":[111],"Taken":[112],"together,":[113],"on":[119],"proposed":[123],"comprehensive":[126],"one":[127],"that":[128],"encompasses":[129],"direct":[131],"osmolytes":[134],"proteins":[136],"indirect":[138],"through":[140],"regulation":[142],"water":[144],"properties":[145],"mixtures.":[149]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":3}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}