{"id":"https://openalex.org/W2513324451","doi":"https://doi.org/10.1007/s10822-016-9945-9","title":"Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model","display_name":"Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model","publication_year":2016,"publication_date":"2016-08-26","ids":{"openalex":"https://openalex.org/W2513324451","doi":"https://doi.org/10.1007/s10822-016-9945-9","mag":"2513324451","pmid":"https://pubmed.ncbi.nlm.nih.gov/27565796"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-016-9945-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-016-9945-9","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/A5000554071","display_name":"Sebastian Diaz-Rodriguez","orcid":null},"institutions":[{"id":"https://openalex.org/I83328450","display_name":"Miami University","ror":"https://ror.org/05nbqxr67","country_code":"US","type":"education","lineage":["https://openalex.org/I83328450"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Sebastian Diaz-Rodriguez","raw_affiliation_strings":["Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA","institution_ids":["https://openalex.org/I83328450"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018785734","display_name":"Samantha M. Bozada","orcid":null},"institutions":[{"id":"https://openalex.org/I83328450","display_name":"Miami University","ror":"https://ror.org/05nbqxr67","country_code":"US","type":"education","lineage":["https://openalex.org/I83328450"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Samantha M. Bozada","raw_affiliation_strings":["Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA","institution_ids":["https://openalex.org/I83328450"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041455822","display_name":"Jeremy R. Phifer","orcid":null},"institutions":[{"id":"https://openalex.org/I83328450","display_name":"Miami University","ror":"https://ror.org/05nbqxr67","country_code":"US","type":"education","lineage":["https://openalex.org/I83328450"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeremy R. Phifer","raw_affiliation_strings":["Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA","institution_ids":["https://openalex.org/I83328450"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017774950","display_name":"Andrew S. Paluch","orcid":"https://orcid.org/0000-0002-2748-0783"},"institutions":[{"id":"https://openalex.org/I83328450","display_name":"Miami University","ror":"https://ror.org/05nbqxr67","country_code":"US","type":"education","lineage":["https://openalex.org/I83328450"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrew S. Paluch","raw_affiliation_strings":["Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA. PaluchAS@MiamiOH.edu","Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA. PaluchAS@MiamiOH.edu","institution_ids":[]},{"raw_affiliation_string":"Department of Chemical, Paper and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA","institution_ids":["https://openalex.org/I83328450"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5000554071"],"corresponding_institution_ids":["https://openalex.org/I83328450"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.7499,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.83986762,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"30","issue":"11","first_page":"1007","last_page":"1017"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11881","display_name":"Crystallization and Solubility Studies","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T11881","display_name":"Crystallization and Solubility Studies","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T11936","display_name":"Chemical and Physical Properties in Aqueous Solutions","score":0.9988999962806702,"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"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/solvation","display_name":"Solvation","score":0.7842720746994019},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.7153432369232178},{"id":"https://openalex.org/keywords/cyclohexane","display_name":"Cyclohexane","score":0.6907579302787781},{"id":"https://openalex.org/keywords/activity-coefficient","display_name":"Activity coefficient","score":0.6470023393630981},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5915937423706055},{"id":"https://openalex.org/keywords/dilution","display_name":"Dilution","score":0.5326478481292725},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.5190649628639221},{"id":"https://openalex.org/keywords/parameterized-complexity","display_name":"Parameterized complexity","score":0.4728277623653412},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4304463863372803},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4109654426574707},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.37220633029937744},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3574082851409912},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23994681239128113},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.20170587301254272},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.20035988092422485},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.18629243969917297},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.13638782501220703},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09697535634040833}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7842720746994019},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.7153432369232178},{"id":"https://openalex.org/C2778237882","wikidata":"https://www.wikidata.org/wiki/Q211433","display_name":"Cyclohexane","level":2,"score":0.6907579302787781},{"id":"https://openalex.org/C170961132","wikidata":"https://www.wikidata.org/wiki/Q745224","display_name":"Activity coefficient","level":3,"score":0.6470023393630981},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5915937423706055},{"id":"https://openalex.org/C96618451","wikidata":"https://www.wikidata.org/wiki/Q3028008","display_name":"Dilution","level":2,"score":0.5326478481292725},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.5190649628639221},{"id":"https://openalex.org/C165464430","wikidata":"https://www.wikidata.org/wiki/Q1570441","display_name":"Parameterized complexity","level":2,"score":0.4728277623653412},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4304463863372803},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4109654426574707},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.37220633029937744},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3574082851409912},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23994681239128113},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.20170587301254272},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.20035988092422485},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.18629243969917297},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.13638782501220703},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09697535634040833}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003510","descriptor_name":"Cyclohexanes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003510","descriptor_name":"Cyclohexanes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003510","descriptor_name":"Cyclohexanes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","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},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-016-9945-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-016-9945-9","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:27565796","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27565796","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":[{"display_name":"Clean water and sanitation","score":0.75,"id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W51399942","https://openalex.org/W1514777804","https://openalex.org/W1595159159","https://openalex.org/W2003223478","https://openalex.org/W2008285632","https://openalex.org/W2011215428","https://openalex.org/W2011848674","https://openalex.org/W2016658801","https://openalex.org/W2029667189","https://openalex.org/W2039876255","https://openalex.org/W2045304149","https://openalex.org/W2047167085","https://openalex.org/W2053737038","https://openalex.org/W2081936482","https://openalex.org/W2084814301","https://openalex.org/W2088043058","https://openalex.org/W2109816957","https://openalex.org/W2124181495","https://openalex.org/W2136795230","https://openalex.org/W2150697053","https://openalex.org/W2237965080","https://openalex.org/W2287447491","https://openalex.org/W2312404271","https://openalex.org/W2329691318","https://openalex.org/W2338904659","https://openalex.org/W2472770206","https://openalex.org/W2486599789","https://openalex.org/W2523906298","https://openalex.org/W2949160921","https://openalex.org/W3026721701","https://openalex.org/W3149701544","https://openalex.org/W3205039858","https://openalex.org/W6836320567"],"related_works":["https://openalex.org/W4214815816","https://openalex.org/W2051058708","https://openalex.org/W2366628537","https://openalex.org/W154868527","https://openalex.org/W1967259803","https://openalex.org/W2220096180","https://openalex.org/W2129953476","https://openalex.org/W228668707","https://openalex.org/W2263464950","https://openalex.org/W2072147361"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}
