{"id":"https://openalex.org/W2071579644","doi":"https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-x","title":"MMFF VI. MMFF94s option for energy minimization studies","display_name":"MMFF VI. MMFF94s option for energy minimization studies","publication_year":1999,"publication_date":"1999-05-01","ids":{"openalex":"https://openalex.org/W2071579644","doi":"https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-x","mag":"2071579644","pmid":"https://pubmed.ncbi.nlm.nih.gov/34376030"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-x","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-x","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","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/A5008652841","display_name":"Thomas A. Halgren","orcid":null},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Thomas A. Halgren","raw_affiliation_strings":["Molecular Systems Department, Merck Research Laboratories, P.O. Box 2000, Rahway, New Jersey 07065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Systems Department, Merck Research Laboratories, P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5008652841"],"corresponding_institution_ids":["https://openalex.org/I1285764155"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.3604,"has_fulltext":false,"cited_by_count":1231,"citation_normalized_percentile":{"value":0.8884068,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"20","issue":"7","first_page":"720","last_page":"729"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9994000196456909,"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"}},{"id":"https://openalex.org/T12285","display_name":"Surface Chemistry and Catalysis","score":0.9988999962806702,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/delocalized-electron","display_name":"Delocalized electron","score":0.8071784973144531},{"id":"https://openalex.org/keywords/energy-minimization","display_name":"Energy minimization","score":0.6380013227462769},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5753729343414307},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.49851393699645996},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.46675872802734375},{"id":"https://openalex.org/keywords/planarity-testing","display_name":"Planarity testing","score":0.4635559618473053},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3867184519767761},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3728443384170532},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3415301740169525},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2619079351425171},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20058640837669373}],"concepts":[{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.8071784973144531},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.6380013227462769},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5753729343414307},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.49851393699645996},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.46675872802734375},{"id":"https://openalex.org/C68260962","wikidata":"https://www.wikidata.org/wiki/Q7200967","display_name":"Planarity testing","level":2,"score":0.4635559618473053},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3867184519767761},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3728443384170532},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3415301740169525},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2619079351425171},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20058640837669373},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-x","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-x","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:34376030","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34376030","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 computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8600000143051147}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1970335347","https://openalex.org/W2000253518","https://openalex.org/W2003329164","https://openalex.org/W2003985145","https://openalex.org/W2008913060","https://openalex.org/W2027408247","https://openalex.org/W2057491831","https://openalex.org/W2071884305","https://openalex.org/W2083232514","https://openalex.org/W2090042392","https://openalex.org/W2091205721","https://openalex.org/W2094449399","https://openalex.org/W2121853844","https://openalex.org/W2122199548","https://openalex.org/W2144571979","https://openalex.org/W2147421370","https://openalex.org/W2166114438"],"related_works":["https://openalex.org/W2982185603","https://openalex.org/W4288090301","https://openalex.org/W1978684236","https://openalex.org/W2164938550","https://openalex.org/W3003614666","https://openalex.org/W2963573247","https://openalex.org/W1598502370","https://openalex.org/W2806312579","https://openalex.org/W1963857635","https://openalex.org/W2040835813"],"abstract_inverted_index":{"This":[0],"article":[1],"describes":[2,168],"the":[3,9,75,83,88,96,108,158],"derivation":[4],"of":[5,13,19,95],"MMFF94s,":[6],"which":[7,146],"is":[8,134],"\u201cs\u201d":[10],"(static)":[11],"variant":[12],"MMFF94.":[14],"MMFF94s":[15,105,121,147,167],"incorporates":[16],"altered":[17],"out":[18],"plane":[20],"bending":[21],"parameters":[22,126],"that":[23,93,129],"yield":[24],"planar":[25],"(or":[26],"nearly":[27,176],"planar)":[28],"energy-minimized":[29],"geometries":[30,106],"at":[31,46],"unstrained":[32],"delocalized":[33,172],"trigonal":[34,173],"nitrogen":[35,47,174],"centers.":[36],"Some":[37],"experimental":[38,118],"and":[39,115,160],"most":[40,116],"theoretical":[41],"structures":[42,110],"show":[43,81],"appreciable":[44],"puckering":[45],"in":[48,69,82,113,145],"isolated":[49],"structures.":[50],"However,":[51],"condensed-phase":[52],"effects":[53],"or":[54],"even":[55],"strong":[56],"intermolecular":[57],"hydrogen":[58],"bonding":[59],"tends":[60],"to":[61,71,136,149],"reduce,":[62],"but":[63,133],"need":[64],"not":[65],"eliminate,":[66],"such":[67,131],"puckering;":[68],"contravention":[70],"results":[72],"reported":[73],"on":[74,157],"lower":[76],"level":[77],"Hartree\u2013Fock":[78],"surface,":[79],"we":[80],"correlated":[84],"LMP2/6-31G**":[85],"calculations":[86],"for":[87,127,138,171],"Watson\u2013Crick":[89],"guanine\u2013cytosine":[90],"base":[91],"pair":[92],"one":[94],"hydrogen-bonded":[97],"NH2":[98],"groups":[99],"remains":[100],"appreciably":[101],"puckered.":[102],"The":[103],"resultant":[104],"emulate":[107],"\u201ctime-averaged\u201d":[109],"typically":[111],"observed":[112],"crystallographic":[114],"other":[117,139],"structure":[119],"determinations.":[120],"also":[122],"employs":[123],"modified":[124],"torsion":[125],"interactions":[128],"involve":[130],"centers,":[132],"identical":[135],"MMFF94":[137,159,180],"systems.":[140],"Isolated":[141],"instances":[142],"are":[143],"found":[144,156],"fails":[148],"locate":[150],"a":[151],"(probably":[152],"shallow)":[153],"local":[154],"minimum":[155],"reference":[161],"MP2/6-31G*":[162],"surfaces.":[163],"In":[164],"general,":[165],"however,":[166],"conformation":[169],"energies":[170],"systems":[175],"as":[177,179],"well":[178],"does.":[181],"\u00a91999":[182],"John":[183],"Wiley":[184],"&":[185],"Sons,":[186],"Inc.":[187],"J":[188],"Comput":[189],"Chem":[190],"20:":[191],"720\u2013729,":[192],"1999":[193]},"counts_by_year":[{"year":2026,"cited_by_count":38},{"year":2025,"cited_by_count":80},{"year":2024,"cited_by_count":82},{"year":2023,"cited_by_count":94},{"year":2022,"cited_by_count":68},{"year":2021,"cited_by_count":76},{"year":2020,"cited_by_count":64},{"year":2019,"cited_by_count":61},{"year":2018,"cited_by_count":48},{"year":2017,"cited_by_count":42},{"year":2016,"cited_by_count":42},{"year":2015,"cited_by_count":42},{"year":2014,"cited_by_count":41},{"year":2013,"cited_by_count":47},{"year":2012,"cited_by_count":56}],"updated_date":"2026-06-23T13:55:30.953635","created_date":"2025-10-10T00:00:00"}
