{"id":"https://openalex.org/W2884470781","doi":"https://doi.org/10.1021/acs.jcim.8b00493","title":"Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents","display_name":"Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents","publication_year":2018,"publication_date":"2018-07-26","ids":{"openalex":"https://openalex.org/W2884470781","doi":"https://doi.org/10.1021/acs.jcim.8b00493","mag":"2884470781","pmid":"https://pubmed.ncbi.nlm.nih.gov/30047730"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00493","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00493","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/A5063889804","display_name":"Haiyang Zhang","orcid":"https://orcid.org/0000-0002-2410-7078"},"institutions":[{"id":"https://openalex.org/I92403157","display_name":"University of Science and Technology Beijing","ror":"https://ror.org/02egmk993","country_code":"CN","type":"education","lineage":["https://openalex.org/I92403157"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haiyang Zhang","raw_affiliation_strings":["Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China"],"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China","institution_ids":["https://openalex.org/I92403157"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056964581","display_name":"Yang Jiang","orcid":"https://orcid.org/0000-0003-1100-9177"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yang Jiang","raw_affiliation_strings":["Beijing Key Lab of Bioprocess, College of Life Science and Technology, Beijing University of Chemical Technology, Box 53, 100029 Beijing, China"],"affiliations":[{"raw_affiliation_string":"Beijing Key Lab of Bioprocess, College of Life Science and Technology, Beijing University of Chemical Technology, Box 53, 100029 Beijing, China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036134321","display_name":"Ziheng Cui","orcid":"https://orcid.org/0000-0002-8852-8330"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ziheng Cui","raw_affiliation_strings":["Beijing Key Lab of Bioprocess, College of Life Science and Technology, Beijing University of Chemical Technology, Box 53, 100029 Beijing, China"],"affiliations":[{"raw_affiliation_string":"Beijing Key Lab of Bioprocess, College of Life Science and Technology, Beijing University of Chemical Technology, Box 53, 100029 Beijing, China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101713916","display_name":"Chunhua Yin","orcid":"https://orcid.org/0000-0002-5067-2951"},"institutions":[{"id":"https://openalex.org/I92403157","display_name":"University of Science and Technology Beijing","ror":"https://ror.org/02egmk993","country_code":"CN","type":"education","lineage":["https://openalex.org/I92403157"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chunhua Yin","raw_affiliation_strings":["Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China"],"affiliations":[{"raw_affiliation_string":"Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China","institution_ids":["https://openalex.org/I92403157"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5101713916"],"corresponding_institution_ids":["https://openalex.org/I92403157"],"apc_list":null,"apc_paid":null,"fwci":4.6685,"has_fulltext":false,"cited_by_count":58,"citation_normalized_percentile":{"value":0.96331471,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"58","issue":"8","first_page":"1669","last_page":"1681"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9994999766349792,"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"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9994999766349792,"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"}},{"id":"https://openalex.org/T10962","display_name":"Thermodynamic properties of mixtures","score":0.9991999864578247,"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/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9990000128746033,"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/partition-coefficient","display_name":"Partition coefficient","score":0.7597668170928955},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.6242060661315918},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.6158103346824646},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5069587230682373},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4879254996776581},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.46504345536231995},{"id":"https://openalex.org/keywords/organic-solvent","display_name":"Organic solvent","score":0.4387429356575012},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3583199381828308},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.34175026416778564},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.31787028908729553},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.21786442399024963},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.12989893555641174},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.11908772587776184},{"id":"https://openalex.org/keywords/chemical-engineering","display_name":"Chemical engineering","score":0.11485588550567627},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.0871608555316925},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.06355294585227966},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.05722162127494812}],"concepts":[{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.7597668170928955},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6242060661315918},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.6158103346824646},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5069587230682373},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4879254996776581},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.46504345536231995},{"id":"https://openalex.org/C3020166856","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Organic solvent","level":2,"score":0.4387429356575012},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3583199381828308},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.34175026416778564},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.31787028908729553},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.21786442399024963},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.12989893555641174},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.11908772587776184},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.11485588550567627},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0871608555316925},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.06355294585227966},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.05722162127494812},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002725","descriptor_name":"Chloroform","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002725","descriptor_name":"Chloroform","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002725","descriptor_name":"Chloroform","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":"D003510","descriptor_name":"Cyclohexanes","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":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","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":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":"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":"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:10.1021/acs.jcim.8b00493","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00493","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:30047730","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30047730","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":0.8199999928474426,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G2538394642","display_name":null,"funder_award_id":"21606016","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4032001727","display_name":null,"funder_award_id":"FRF-TP-17-009A2","funder_id":"https://openalex.org/F4320321106","funder_display_name":"Ministry of Education of the People's Republic of China"},{"id":"https://openalex.org/G8577989959","display_name":null,"funder_award_id":"5174036","funder_id":"https://openalex.org/F4320322919","funder_display_name":"Natural Science Foundation of Beijing Municipality"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321106","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934"},{"id":"https://openalex.org/F4320322919","display_name":"Natural Science Foundation of Beijing Municipality","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":110,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1491824558","https://openalex.org/W1544009106","https://openalex.org/W1574733194","https://openalex.org/W1651084065","https://openalex.org/W1929341869","https://openalex.org/W1966078827","https://openalex.org/W1968790827","https://openalex.org/W1970973025","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1978498560","https://openalex.org/W1986240377","https://openalex.org/W1989784389","https://openalex.org/W1993077801","https://openalex.org/W1993806758","https://openalex.org/W1996156386","https://openalex.org/W1996420136","https://openalex.org/W1997119191","https://openalex.org/W1997562335","https://openalex.org/W1997772366","https://openalex.org/W2000456051","https://openalex.org/W2006802176","https://openalex.org/W2011215428","https://openalex.org/W2012556902","https://openalex.org/W2021476245","https://openalex.org/W2023271753","https://openalex.org/W2023400093","https://openalex.org/W2024191279","https://openalex.org/W2024726841","https://openalex.org/W2026551464","https://openalex.org/W2027408247","https://openalex.org/W2028702957","https://openalex.org/W2030041905","https://openalex.org/W2031888811","https://openalex.org/W2035266068","https://openalex.org/W2039588355","https://openalex.org/W2043059806","https://openalex.org/W2043668344","https://openalex.org/W2047474238","https://openalex.org/W2047631698","https://openalex.org/W2048599811","https://openalex.org/W2048643715","https://openalex.org/W2050273205","https://openalex.org/W2050333027","https://openalex.org/W2052038479","https://openalex.org/W2054881399","https://openalex.org/W2055154757","https://openalex.org/W2058938611","https://openalex.org/W2059401331","https://openalex.org/W2059885388","https://openalex.org/W2060433756","https://openalex.org/W2064481046","https://openalex.org/W2065864070","https://openalex.org/W2066690664","https://openalex.org/W2067468321","https://openalex.org/W2069006374","https://openalex.org/W2069123478","https://openalex.org/W2070753604","https://openalex.org/W2075093176","https://openalex.org/W2075369230","https://openalex.org/W2076515696","https://openalex.org/W2077709135","https://openalex.org/W2081693079","https://openalex.org/W2086957099","https://openalex.org/W2122199548","https://openalex.org/W2122685069","https://openalex.org/W2126512184","https://openalex.org/W2127522551","https://openalex.org/W2140151763","https://openalex.org/W2147993766","https://openalex.org/W2148284063","https://openalex.org/W2150697053","https://openalex.org/W2157599496","https://openalex.org/W2160544821","https://openalex.org/W2161605421","https://openalex.org/W2167068661","https://openalex.org/W2168312997","https://openalex.org/W2171268876","https://openalex.org/W2171571841","https://openalex.org/W2171742422","https://openalex.org/W2177317049","https://openalex.org/W2232269415","https://openalex.org/W2234602429","https://openalex.org/W2298838299","https://openalex.org/W2312727611","https://openalex.org/W2317735345","https://openalex.org/W2325937422","https://openalex.org/W2327000477","https://openalex.org/W2328723871","https://openalex.org/W2333133288","https://openalex.org/W2335183853","https://openalex.org/W2337762266","https://openalex.org/W2404280981","https://openalex.org/W2464903704","https://openalex.org/W2475317853","https://openalex.org/W2477754403","https://openalex.org/W2485283686","https://openalex.org/W2497195074","https://openalex.org/W2510867035","https://openalex.org/W2592364803","https://openalex.org/W2595808071","https://openalex.org/W2617367274","https://openalex.org/W2759770439","https://openalex.org/W2766727527","https://openalex.org/W2767809749","https://openalex.org/W2768469871","https://openalex.org/W2797232968","https://openalex.org/W3105643282","https://openalex.org/W4242372416"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W4321353415","https://openalex.org/W2745001401","https://openalex.org/W2130974462","https://openalex.org/W2028665553","https://openalex.org/W2086519370","https://openalex.org/W4246352526","https://openalex.org/W2121910908","https://openalex.org/W915438175","https://openalex.org/W4230315250"],"abstract_inverted_index":{"2018":[0],",":[1,3],"58":[2],"1037":[4],"-":[5],"1052":[6],"),":[7],"may":[8],"aid":[9],"in":[10,23],"the":[11],"development":[12],"and":[13,25],"systematic":[14],"improvements":[15],"of":[16],"classical":[17],"force":[18],"fields":[19],"to":[20],"model":[21],"proteins":[22],"aqueous":[24],"nonaqueous":[26],"phases":[27],"accurately.":[28]},"counts_by_year":[{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":20},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}