{"id":"https://openalex.org/W3127374160","doi":"https://doi.org/10.1021/acs.jcim.0c01169","title":"Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT)","display_name":"Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT)","publication_year":2021,"publication_date":"2021-02-12","ids":{"openalex":"https://openalex.org/W3127374160","doi":"https://doi.org/10.1021/acs.jcim.0c01169","mag":"3127374160","pmid":"https://pubmed.ncbi.nlm.nih.gov/33577331"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01169","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01169","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/A5066815908","display_name":"Kohei Sasaki","orcid":"https://orcid.org/0000-0002-8923-7703"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kohei Sasaki","raw_affiliation_strings":["Laboratory for Systems Biology and Medicine, Research Center for Advanced Science and Technology, the University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory for Systems Biology and Medicine, Research Center for Advanced Science and Technology, the University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010247416","display_name":"Takefumi Yamashita","orcid":"https://orcid.org/0000-0002-2085-9934"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Takefumi Yamashita","raw_affiliation_strings":["Laboratory for Systems Biology and Medicine, Research Center for Advanced Science and Technology, the University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan"],"raw_orcid":"https://orcid.org/0000-0002-2085-9934","affiliations":[{"raw_affiliation_string":"Laboratory for Systems Biology and Medicine, Research Center for Advanced Science and Technology, the University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan","institution_ids":["https://openalex.org/I74801974"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5010247416"],"corresponding_institution_ids":["https://openalex.org/I74801974"],"apc_list":null,"apc_paid":null,"fwci":2.3937,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.88883327,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"61","issue":"3","first_page":"1172","last_page":"1179"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":1.0,"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":1.0,"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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10474","display_name":"Material Dynamics and Properties","score":0.9987000226974487,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7518905401229858},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6291875839233398},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5459519624710083},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.513757586479187},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.46789443492889404},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4170215427875519},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.32469987869262695},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.18596959114074707},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.09402495622634888},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0682682991027832}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7518905401229858},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6291875839233398},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5459519624710083},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.513757586479187},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.46789443492889404},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4170215427875519},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.32469987869262695},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18596959114074707},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.09402495622634888},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0682682991027832},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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.0c01169","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01169","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:33577331","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33577331","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":[],"awards":[{"id":"https://openalex.org/G4574228178","display_name":"Theoretical elucidation of dynamical solvent effects in controling chemical reactions","funder_award_id":"16KT0050","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8307776942","display_name":"Dynamics of protein-protein interface: Development of analysis methods based on machine learning and MD simulation","funder_award_id":"18K05025","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8732724486","display_name":"Development of Molecular Dynamics Classification Theories for Life Science and Drug Design","funder_award_id":"15KT0103","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"}],"funders":[{"id":"https://openalex.org/F4320325854","display_name":"Council for Science, Technology and Innovation","ror":null},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W1968666708","https://openalex.org/W1976499671","https://openalex.org/W1979313952","https://openalex.org/W1981021420","https://openalex.org/W1981622359","https://openalex.org/W2014118668","https://openalex.org/W2017417570","https://openalex.org/W2019465613","https://openalex.org/W2033283581","https://openalex.org/W2042042882","https://openalex.org/W2051381895","https://openalex.org/W2058657879","https://openalex.org/W2066122522","https://openalex.org/W2068937960","https://openalex.org/W2079199763","https://openalex.org/W2079391392","https://openalex.org/W2085822586","https://openalex.org/W2091366330","https://openalex.org/W2091654157","https://openalex.org/W2122199548","https://openalex.org/W2122883188","https://openalex.org/W2127618662","https://openalex.org/W2132262459","https://openalex.org/W2147993766","https://openalex.org/W2321445490","https://openalex.org/W2783134839","https://openalex.org/W2787460257","https://openalex.org/W2890408342","https://openalex.org/W2955536810","https://openalex.org/W2999684574","https://openalex.org/W3005892601"],"related_works":["https://openalex.org/W3175840220","https://openalex.org/W2049601662","https://openalex.org/W1989505723","https://openalex.org/W3127534742","https://openalex.org/W2022269912","https://openalex.org/W2811043963","https://openalex.org/W2161972019","https://openalex.org/W4366465732","https://openalex.org/W4321013117","https://openalex.org/W2312858532"],"abstract_inverted_index":{"In":[0],"this":[1],"study,":[2],"we":[3,78,112],"modified":[4,17,52,108],"Lennard-Jones":[5],"(LJ)":[6],"parameters":[7,10,27,54],"and":[8,41,99,127],"point-charge":[9],"of":[11,28,45,49,62,71,118,130,143],"the":[12,24,38,42,46,51,58,63,67,72,82,90,95,107,125,131,136,144],"DREIDING":[13,29,74],"force":[14,109],"field":[15,110],"(the":[16],"force-field":[18],"model":[19,133],"is":[20],"named":[21],"DREIDING-UT).":[22],"While":[23],"original":[25,73,145],"LJ":[26,53],"were":[30,55],"derived":[31,56],"through":[32,57],"an":[33],"analytical":[34],"formula":[35],"to":[36],"reproduce":[37],"potential":[39,85],"depths":[40],"equilibrium":[43],"lengths":[44],"Buckingham":[47,64],"potentials":[48],"DREIDING/X6,":[50],"least":[59],"square":[60],"fitting":[61],"potentials.":[65],"Because":[66],"Gasteiger-Marsili":[68],"(GM)":[69],"charges":[70,87],"underestimated":[75],"electrostatic":[76,84],"interactions,":[77],"replaced":[79],"it":[80],"with":[81,135],"restrained":[83],"(RESP)":[86],"calculated":[88],"from":[89],"ab":[91],"initio":[92],"wavefunctions,":[93],"taking":[94],"dynamic":[96],"electron":[97],"correlation":[98],"solvation":[100],"effects":[101],"into":[102],"account.":[103],"To":[104],"confirm":[105],"how":[106],"works,":[111],"conducted":[113],"molecular":[114],"dynamics":[115],"(MD)":[116],"simulations":[117],"typical":[119],"liquids.":[120],"It":[121],"was":[122],"found":[123],"that":[124],"densities":[126],"self-diffusion":[128],"coefficients":[129],"DREIDING-UT":[132],"agreed":[134],"experimental":[137],"ones":[138],"much":[139],"better":[140],"than":[141],"those":[142],"model.":[146]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":5}],"updated_date":"2026-06-22T08:00:12.763002","created_date":"2025-10-10T00:00:00"}