{"id":"https://openalex.org/W4206369675","doi":"https://doi.org/10.1007/s10822-021-00429-y","title":"Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt\u2013water mixtures","display_name":"Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt\u2013water mixtures","publication_year":2022,"publication_date":"2022-01-15","ids":{"openalex":"https://openalex.org/W4206369675","doi":"https://doi.org/10.1007/s10822-021-00429-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/35031880"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-021-00429-y","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00429-y","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00429-y.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00429-y.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5039023233","display_name":"Franz Waibl","orcid":"https://orcid.org/0000-0003-0527-0803"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Franz Waibl","raw_affiliation_strings":["Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066191933","display_name":"Johannes Kraml","orcid":"https://orcid.org/0000-0002-6373-3506"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Johannes Kraml","raw_affiliation_strings":["Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034034027","display_name":"Monica L. Fern\u00e1ndez\u2010Quintero","orcid":"https://orcid.org/0000-0002-6811-6283"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Monica L. Fern\u00e1ndez-Quintero","raw_affiliation_strings":["Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000379524","display_name":"Johannes R. Loeffler","orcid":"https://orcid.org/0000-0002-5724-655X"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Johannes R. Loeffler","raw_affiliation_strings":["Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028405436","display_name":"Klaus R. Liedl","orcid":"https://orcid.org/0000-0002-0985-2299"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Klaus R. Liedl","raw_affiliation_strings":["Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria. Klaus.Liedl@uibk.ac.at","Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria"],"raw_orcid":"https://orcid.org/0000-0002-0985-2299","affiliations":[{"raw_affiliation_string":"Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria. Klaus.Liedl@uibk.ac.at","institution_ids":["https://openalex.org/I190249584"]},{"raw_affiliation_string":"Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5039023233"],"corresponding_institution_ids":["https://openalex.org/I190249584"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":1.682,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.82954279,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":"36","issue":"2","first_page":"101","last_page":"116"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9993000030517578,"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":0.9993000030517578,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9980999827384949,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9976999759674072,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.9229698181152344},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6720526218414307},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.6601548194885254},{"id":"https://openalex.org/keywords/lattice-energy","display_name":"Lattice energy","score":0.44695788621902466},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.42831000685691833},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4187544882297516},{"id":"https://openalex.org/keywords/water-model","display_name":"Water model","score":0.4153584837913513},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.412127822637558},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.41126513481140137},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3724936246871948},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3561773896217346},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3229735493659973},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19802358746528625},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1288774013519287},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.0824328362941742}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9229698181152344},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6720526218414307},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.6601548194885254},{"id":"https://openalex.org/C131468747","wikidata":"https://www.wikidata.org/wiki/Q685892","display_name":"Lattice energy","level":3,"score":0.44695788621902466},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.42831000685691833},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4187544882297516},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.4153584837913513},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.412127822637558},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.41126513481140137},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3724936246871948},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3561773896217346},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3229735493659973},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19802358746528625},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1288774013519287},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.0824328362941742}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046152","descriptor_name":"Gastrointestinal Stromal Tumors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046152","descriptor_name":"Gastrointestinal Stromal Tumors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046152","descriptor_name":"Gastrointestinal Stromal Tumors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046152","descriptor_name":"Gastrointestinal Stromal Tumors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046152","descriptor_name":"Gastrointestinal Stromal Tumors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D046152","descriptor_name":"Gastrointestinal Stromal Tumors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-021-00429-y","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00429-y","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00429-y.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:35031880","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35031880","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:8907097","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8907097","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-021-00429-y","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00429-y","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00429-y.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1397978827","display_name":"CavX - Calcium channels in excitable cells","funder_award_id":"DOC 30","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G2090279698","display_name":null,"funder_award_id":"P30737","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G228274397","display_name":null,"funder_award_id":"P30402","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G5219133976","display_name":null,"funder_award_id":"P30565, P30737","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G7323625854","display_name":null,"funder_award_id":"P34518","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G8417272339","display_name":null,"funder_award_id":"P30565","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"}],"funders":[{"id":"https://openalex.org/F4320321181","display_name":"Austrian Science Fund","ror":"https://ror.org/013tf3c58"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4206369675.pdf","grobid_xml":"https://content.openalex.org/works/W4206369675.grobid-xml"},"referenced_works_count":87,"referenced_works":["https://openalex.org/W593342379","https://openalex.org/W1496319038","https://openalex.org/W1969010881","https://openalex.org/W1970973025","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1981225934","https://openalex.org/W1982440179","https://openalex.org/W1982491086","https://openalex.org/W1987161922","https://openalex.org/W1989321222","https://openalex.org/W1991780880","https://openalex.org/W1992921903","https://openalex.org/W2001038131","https://openalex.org/W2001867415","https://openalex.org/W2004848769","https://openalex.org/W2017001642","https://openalex.org/W2017829285","https://openalex.org/W2017910895","https://openalex.org/W2024283674","https://openalex.org/W2032427406","https://openalex.org/W2035266068","https://openalex.org/W2040231786","https://openalex.org/W2040494291","https://openalex.org/W2048367530","https://openalex.org/W2054619806","https://openalex.org/W2058698413","https://openalex.org/W2060512552","https://openalex.org/W2062715262","https://openalex.org/W2065890156","https://openalex.org/W2066118261","https://openalex.org/W2067174909","https://openalex.org/W2070206101","https://openalex.org/W2072162209","https://openalex.org/W2074833892","https://openalex.org/W2075605967","https://openalex.org/W2076096295","https://openalex.org/W2076308231","https://openalex.org/W2081719547","https://openalex.org/W2082112355","https://openalex.org/W2093033417","https://openalex.org/W2093806300","https://openalex.org/W2103083136","https://openalex.org/W2106140689","https://openalex.org/W2113282146","https://openalex.org/W2120795798","https://openalex.org/W2129213941","https://openalex.org/W2138866442","https://openalex.org/W2147993766","https://openalex.org/W2155061736","https://openalex.org/W2155554859","https://openalex.org/W2156424691","https://openalex.org/W2169527365","https://openalex.org/W2171405337","https://openalex.org/W2239407582","https://openalex.org/W2287447491","https://openalex.org/W2311078281","https://openalex.org/W2327062163","https://openalex.org/W2330936115","https://openalex.org/W2419668291","https://openalex.org/W2421223463","https://openalex.org/W2477754403","https://openalex.org/W2547914817","https://openalex.org/W2579924792","https://openalex.org/W2592364803","https://openalex.org/W2741729445","https://openalex.org/W2743603209","https://openalex.org/W2749723472","https://openalex.org/W2769496043","https://openalex.org/W2899070097","https://openalex.org/W2901387697","https://openalex.org/W2957413707","https://openalex.org/W2970854154","https://openalex.org/W2976437840","https://openalex.org/W2980117656","https://openalex.org/W3000602429","https://openalex.org/W3002048713","https://openalex.org/W3003257820","https://openalex.org/W3008923518","https://openalex.org/W3041069917","https://openalex.org/W3085167544","https://openalex.org/W3098383476","https://openalex.org/W3103145119","https://openalex.org/W3110492090","https://openalex.org/W3144124796","https://openalex.org/W4243754800","https://openalex.org/W6607917327"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W2089507369","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W3175840220","https://openalex.org/W2049601662","https://openalex.org/W4281748313","https://openalex.org/W2062824236","https://openalex.org/W2120347752"],"abstract_inverted_index":{"Hydration":[0],"thermodynamics":[1,22],"play":[2],"a":[3,192,226],"fundamental":[4],"role":[5],"in":[6,45,110,217,257],"fields":[7],"ranging":[8,25],"from":[9,26,243],"the":[10,33,106,117,129,132,140,150,157,168,174,200,207,222,229,236,264],"pharmaceutical":[11],"industry":[12],"to":[13,19,29,77,92,167,187,195,206,220,252,262],"environmental":[14,253],"research.":[15],"Numerous":[16],"methods":[17,36],"exist":[18],"predict":[20],"solvation":[21,57,79,95,118],"of":[23,67,72,108,131,177,228,238,266],"compounds":[24],"small":[27],"molecules":[28],"large":[30],"biomolecules.":[31],"Arguably":[32],"most":[34],"precise":[35],"are":[37,153,203,214],"those":[38],"based":[39],"on":[40],"molecular":[41],"dynamics":[42],"(MD)":[43],"simulations":[44],"explicit":[46],"solvent.":[47],"One":[48],"theory":[49,58,96],"that":[50,98,149],"has":[51],"seen":[52],"increased":[53],"use":[54],"is":[55,74,137,260],"inhomogeneous":[56,94],"(IST).":[59],"However,":[60,161],"while":[61,199],"many":[62,246],"applications":[63],"require":[64,248],"accurate":[65],"description":[66],"salt-water":[68],"mixtures,":[69],"no":[70],"implementation":[71],"IST":[73],"currently":[75],"able":[76],"estimate":[78],"properties":[80],"involving":[81],"more":[82],"than":[83],"one":[84],"solvent":[85],"species.":[86],"Here,":[87],"we":[88,115,172],"present":[89],"an":[90],"extension":[91],"grid":[93],"(GIST)":[97],"can":[99],"take":[100],"salt":[101,250],"contributions":[102],"into":[103],"account.":[104],"At":[105],"example":[107],"carbazole":[109],"1":[111],"M":[112],"NaCl":[113],"solution,":[114],"compute":[116],"energy":[119],"as":[120,122,225],"well":[121],"first":[123,133],"and":[124,142,184],"second":[125,209],"order":[126,134,210],"entropies.":[127],"While":[128],"effect":[130],"ion":[135],"entropy":[136],"small,":[138],"both":[139],"water-water":[141,169],"water-ion":[143,151],"entropies":[144,152],"contribute":[145],"strongly.":[146],"We":[147,190],"show":[148],"efficiently":[154],"approximated":[155],"using":[156],"Kirkwood":[158],"superposition":[159],"approximation.":[160],"this":[162],"approach":[163],"cannot":[164],"be":[165],"applied":[166],"entropy.":[170,211],"Furthermore,":[171],"test":[173],"quantitative":[175],"validity":[176],"our":[178,232],"method":[179,233],"by":[180],"computing":[181],"salting-out":[182,197],"coefficients":[183],"comparing":[185],"them":[186],"experimental":[188,196],"data.":[189],"find":[191],"good":[193],"correlation":[194],"constants,":[198],"absolute":[201],"values":[202],"overpredicted":[204],"due":[205],"approximate":[208],"Since":[212],"ions":[213],"frequently":[215],"used":[216],"MD,":[218],"either":[219],"neutralize":[221],"system":[223],"or":[224],"part":[227],"investigated":[230],"process,":[231],"greatly":[234],"extends":[235],"applicability":[237],"GIST.":[239],"The":[240],"use-cases":[241],"range":[242],"biopharmaceuticals,":[244],"where":[245,255],"assays":[247],"high":[249],"concentrations,":[251],"research,":[254],"solubility":[256],"sea":[258],"water":[259],"important":[261],"model":[263],"fate":[265],"organic":[267],"substances.":[268]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}