{"id":"https://openalex.org/W4406985971","doi":"https://doi.org/10.1021/acs.jcim.4c01857","title":"Microscopic Heterogeneity Driven by Molecular Aggregation and Water Dynamics in Aqueous Osmolyte Solutions","display_name":"Microscopic Heterogeneity Driven by Molecular Aggregation and Water Dynamics in Aqueous Osmolyte Solutions","publication_year":2025,"publication_date":"2025-01-30","ids":{"openalex":"https://openalex.org/W4406985971","doi":"https://doi.org/10.1021/acs.jcim.4c01857","pmid":"https://pubmed.ncbi.nlm.nih.gov/39883143"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01857","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01857","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":"https://orcid.org/0000-0001-5402-5068","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":3,"corresponding_author_ids":["https://openalex.org/A5070496831"],"corresponding_institution_ids":["https://openalex.org/I39534123"],"apc_list":null,"apc_paid":null,"fwci":3.9476,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.9231718,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"65","issue":"4","first_page":"1940","last_page":"1952"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T10962","display_name":"Thermodynamic properties of mixtures","score":0.9668999910354614,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12274","display_name":"Electrostatics and Colloid Interactions","score":0.9664999842643738,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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":0.6968908309936523},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.6484717726707458},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6272841095924377},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.5705795288085938},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5020205974578857},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3992632329463959},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.34764569997787476},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3465486764907837},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.22622010111808777},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15132209658622742},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1349799931049347},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1338132917881012},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.12059366703033447}],"concepts":[{"id":"https://openalex.org/C127160389","wikidata":"https://www.wikidata.org/wiki/Q415608","display_name":"Osmolyte","level":2,"score":0.6968908309936523},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.6484717726707458},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6272841095924377},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.5705795288085938},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5020205974578857},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3992632329463959},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.34764569997787476},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3465486764907837},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.22622010111808777},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15132209658622742},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1349799931049347},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1338132917881012},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.12059366703033447},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"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":"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":"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":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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01857","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01857","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:39883143","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39883143","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":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.7799999713897705}],"awards":[{"id":"https://openalex.org/G1411720474","display_name":null,"funder_award_id":"RS-2024-00411137","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"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":104,"referenced_works":["https://openalex.org/W1668732012","https://openalex.org/W1956816003","https://openalex.org/W1965979869","https://openalex.org/W1966458853","https://openalex.org/W1968874285","https://openalex.org/W1973606639","https://openalex.org/W1975963491","https://openalex.org/W1977088946","https://openalex.org/W1985248660","https://openalex.org/W1985468468","https://openalex.org/W1986115510","https://openalex.org/W1987371152","https://openalex.org/W1992387685","https://openalex.org/W1993340590","https://openalex.org/W1996035003","https://openalex.org/W2003003096","https://openalex.org/W2003048189","https://openalex.org/W2003949305","https://openalex.org/W2005770968","https://openalex.org/W2006708449","https://openalex.org/W2006927892","https://openalex.org/W2012561030","https://openalex.org/W2015835132","https://openalex.org/W2018763953","https://openalex.org/W2025768791","https://openalex.org/W2028432360","https://openalex.org/W2029589116","https://openalex.org/W2033924510","https://openalex.org/W2034911622","https://openalex.org/W2038731828","https://openalex.org/W2042138975","https://openalex.org/W2049458022","https://openalex.org/W2051710322","https://openalex.org/W2054808677","https://openalex.org/W2055230590","https://openalex.org/W2056503911","https://openalex.org/W2060079863","https://openalex.org/W2060155478","https://openalex.org/W2065153697","https://openalex.org/W2065329899","https://openalex.org/W2065367944","https://openalex.org/W2066085728","https://openalex.org/W2075545187","https://openalex.org/W2076030643","https://openalex.org/W2076769060","https://openalex.org/W2082455431","https://openalex.org/W2083600105","https://openalex.org/W2087579391","https://openalex.org/W2089215515","https://openalex.org/W2093577194","https://openalex.org/W2106043217","https://openalex.org/W2113282146","https://openalex.org/W2116888800","https://openalex.org/W2118864235","https://openalex.org/W2131241306","https://openalex.org/W2131530553","https://openalex.org/W2156336491","https://openalex.org/W2162651138","https://openalex.org/W2171646758","https://openalex.org/W2249022701","https://openalex.org/W2290065137","https://openalex.org/W2322256054","https://openalex.org/W2328165206","https://openalex.org/W2333752828","https://openalex.org/W2334439144","https://openalex.org/W2361745521","https://openalex.org/W2470849657","https://openalex.org/W2479863493","https://openalex.org/W2496395872","https://openalex.org/W2499293602","https://openalex.org/W2547348805","https://openalex.org/W2781674676","https://openalex.org/W2787741036","https://openalex.org/W2789398292","https://openalex.org/W2883902797","https://openalex.org/W2973472536","https://openalex.org/W2998662437","https://openalex.org/W3005185046","https://openalex.org/W3007744475","https://openalex.org/W3034441720","https://openalex.org/W3040247665","https://openalex.org/W3101844059","https://openalex.org/W3128371913","https://openalex.org/W3163431067","https://openalex.org/W3165089360","https://openalex.org/W3188774648","https://openalex.org/W4200230281","https://openalex.org/W4221064737","https://openalex.org/W4224278874","https://openalex.org/W4224914545","https://openalex.org/W4237059239","https://openalex.org/W4238591275","https://openalex.org/W4280502173","https://openalex.org/W4292004101","https://openalex.org/W4297492100","https://openalex.org/W4308623181","https://openalex.org/W4310535931","https://openalex.org/W4320709213","https://openalex.org/W4367838013","https://openalex.org/W4377089245","https://openalex.org/W4388819843","https://openalex.org/W4389058355","https://openalex.org/W4396791957","https://openalex.org/W4399812762"],"related_works":["https://openalex.org/W2037554813","https://openalex.org/W2614179370","https://openalex.org/W997895690","https://openalex.org/W2064591750","https://openalex.org/W2032996026","https://openalex.org/W1984393600","https://openalex.org/W2073718997","https://openalex.org/W1773535258","https://openalex.org/W2316398224","https://openalex.org/W4281654480"],"abstract_inverted_index":{"Water":[0],"dynamics":[1,21,198],"are":[2,32,99,160],"investigated":[3],"in":[4,30,52,59,78,92,104,118,135,199],"binary":[5,120],"osmolyte\u2013water":[6,115,130],"mixtures,":[7],"exhibiting":[8],"a":[9,174],"microscopic":[10,50],"heterogeneity":[11,51],"driven":[12],"by":[13],"molecular":[14,20],"aggregation,":[15],"on":[16,170],"the":[17,36,43,53,79,85,93,105,114,119,140,153,157,164,168,178,182,191,194,200],"basis":[18],"of":[19,38,56,65,90,96,108,113,142,156,167,193],"(MD)":[22],"simulation":[23,67],"studies.":[24],"The":[25,111],"protecting":[26,136],"osmolyte":[27,40,81,125,137,169,183,201],"TMAO":[28],"molecules":[29,46,58],"solution":[31],"evenly":[33],"dispersed":[34],"without":[35],"formation":[37],"noticeable":[39],"aggregates,":[41],"while":[42],"denaturant":[44],"TMU":[45,126],"aggregate":[47],"readily,":[48],"generating":[49],"spatial":[54,73],"distribution":[55],"component":[57],"TMU\u2013water":[60,97,149],"mixtures.":[61,110],"A":[62],"combined":[63],"study":[64],"MD":[66],"with":[68,76],"graph":[69],"theoretical":[70],"analysis":[71,112],"and":[72,87,184,186,197],"inhomogeneity":[74],"measurement":[75],"h-values":[77],"two":[80,158],"solutions":[82,121],"revealed":[83],"that":[84,123,134],"translational":[86],"rotational":[88],"motions":[89],"water":[91,195],"microheterogeneous":[94],"environment":[95],"mixtures":[98],"less":[100],"hindered":[101],"than":[102],"those":[103],"homogeneous":[106],"media":[107],"TMAO\u2013water":[109],"H-bond":[116],"lifetime":[117],"shows":[122],"destabilizing":[124],"makes":[127],"relatively":[128],"weak":[129],"interaction,":[131],"compared":[132],"to":[133,162],"TMAO,":[138],"enabling":[139],"interplay":[141],"TMU\u2013TMU":[143],"or":[144],"TMU\u2013protein":[145],"as":[146,148],"well":[147],"interaction.":[150],"Taken":[151],"together,":[152],"complementary":[154],"contributions":[155],"hypotheses":[159],"proposed":[161],"elucidate":[163],"operating":[165],"mechanism":[166,176,189],"protein":[171,185],"stability,":[172],"encompassing":[173],"direct":[175],"for":[177,190],"preferential":[179],"interaction":[180],"between":[181],"an":[187],"indirect":[188],"modulation":[192],"structure":[196],"solutions.":[202]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1}],"updated_date":"2026-05-22T09:01:20.584952","created_date":"2025-10-10T00:00:00"}
