{"id":"https://openalex.org/W2045304149","doi":"https://doi.org/10.1007/s10822-010-9333-9","title":"Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models","display_name":"Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models","publication_year":2010,"publication_date":"2010-03-31","ids":{"openalex":"https://openalex.org/W2045304149","doi":"https://doi.org/10.1007/s10822-010-9333-9","mag":"2045304149","pmid":"https://pubmed.ncbi.nlm.nih.gov/20358259"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-010-9333-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9333-9","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5079227514","display_name":"Raphael F. Ribeiro","orcid":"https://orcid.org/0000-0002-8605-9665"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Raphael F. Ribeiro","raw_affiliation_strings":["Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061017744","display_name":"Aleksandr V. Marenich","orcid":"https://orcid.org/0000-0003-0288-843X"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Aleksandr V. Marenich","raw_affiliation_strings":["Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA","University of\u00a0Minnesota"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA","institution_ids":["https://openalex.org/I130238516"]},{"raw_affiliation_string":"University of\u00a0Minnesota","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048985028","display_name":"Christopher J. Cramer","orcid":"https://orcid.org/0000-0001-5048-1859"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher J. Cramer","raw_affiliation_strings":["Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA","University of\u00a0Minnesota"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA","institution_ids":["https://openalex.org/I130238516"]},{"raw_affiliation_string":"University of\u00a0Minnesota","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061717048","display_name":"Donald G. Truhlar","orcid":"https://orcid.org/0000-0002-7742-7294"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Donald G. Truhlar","raw_affiliation_strings":["Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA","University of\u00a0Minnesota"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN, 55455-0431, USA","institution_ids":["https://openalex.org/I130238516"]},{"raw_affiliation_string":"University of\u00a0Minnesota","institution_ids":["https://openalex.org/I130238516"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5079227514"],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":4.5844,"has_fulltext":false,"cited_by_count":112,"citation_normalized_percentile":{"value":0.95429782,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"24","issue":"4","first_page":"317","last_page":"333"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9994999766349792,"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/T11936","display_name":"Chemical and Physical Properties in Aqueous Solutions","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1506","display_name":"Filtration and Separation"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.9211005568504333},{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.758603572845459},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7145912647247314},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.6392930746078491},{"id":"https://openalex.org/keywords/solvation-shell","display_name":"Solvation shell","score":0.631605863571167},{"id":"https://openalex.org/keywords/solvent-models","display_name":"Solvent models","score":0.5906999111175537},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5529230833053589},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5147016644477844},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.428619921207428},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4216539263725281},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3722470998764038},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3625999689102173},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1425965428352356},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11995035409927368}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9211005568504333},{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.758603572845459},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7145912647247314},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.6392930746078491},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.631605863571167},{"id":"https://openalex.org/C2779455329","wikidata":"https://www.wikidata.org/wiki/Q22908915","display_name":"Solvent models","level":4,"score":0.5906999111175537},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5529230833053589},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5147016644477844},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.428619921207428},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4216539263725281},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3722470998764038},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3625999689102173},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1425965428352356},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11995035409927368}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-010-9333-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9333-9","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:20358259","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20358259","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W108423034","https://openalex.org/W612298414","https://openalex.org/W1963737263","https://openalex.org/W1981054690","https://openalex.org/W1982062047","https://openalex.org/W1984231149","https://openalex.org/W1997151511","https://openalex.org/W2001851087","https://openalex.org/W2004027787","https://openalex.org/W2011215428","https://openalex.org/W2022492426","https://openalex.org/W2025624195","https://openalex.org/W2026467865","https://openalex.org/W2026559115","https://openalex.org/W2033990154","https://openalex.org/W2036431015","https://openalex.org/W2043429268","https://openalex.org/W2045143588","https://openalex.org/W2047730466","https://openalex.org/W2081396007","https://openalex.org/W2082917109","https://openalex.org/W2094642658","https://openalex.org/W2095841883","https://openalex.org/W2109816957","https://openalex.org/W2115678237","https://openalex.org/W2125259227","https://openalex.org/W2125653280","https://openalex.org/W2129193760","https://openalex.org/W2135974653","https://openalex.org/W2138847464","https://openalex.org/W2147421370","https://openalex.org/W2150697053","https://openalex.org/W2155273994","https://openalex.org/W2274693948","https://openalex.org/W2365391348","https://openalex.org/W2476790109"],"related_works":["https://openalex.org/W3012401792","https://openalex.org/W2498829061","https://openalex.org/W2512346549","https://openalex.org/W2015520136","https://openalex.org/W2019750909","https://openalex.org/W1976592873","https://openalex.org/W1974433778","https://openalex.org/W2086841419","https://openalex.org/W1976558622","https://openalex.org/W1980672060"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":14},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":11},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":11},{"year":2012,"cited_by_count":4}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}