{"id":"https://openalex.org/W3037927323","doi":"https://doi.org/10.1021/acs.jcim.0c00440","title":"Use of Extended-H\u00fcckel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers","display_name":"Use of Extended-H\u00fcckel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers","publication_year":2020,"publication_date":"2020-06-26","ids":{"openalex":"https://openalex.org/W3037927323","doi":"https://doi.org/10.1021/acs.jcim.0c00440","mag":"3037927323","pmid":"https://pubmed.ncbi.nlm.nih.gov/32589419"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00440","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00440","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/A5018799139","display_name":"Wanlei Wei","orcid":"https://orcid.org/0000-0002-2643-1365"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Wanlei Wei","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada"],"raw_orcid":"https://orcid.org/0000-0002-2643-1365","affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029568273","display_name":"Candide Champion","orcid":"https://orcid.org/0000-0001-6982-1569"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Candide Champion","raw_affiliation_strings":["Chemical Computing Group Incorporation, 1010 Sherbrooke St. W., Montreal H3A 2R7, Qu\u00e9bec, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Computing Group Incorporation, 1010 Sherbrooke St. W., Montreal H3A 2R7, Qu\u00e9bec, Canada","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020444039","display_name":"Stephen J. Barigye","orcid":"https://orcid.org/0000-0003-3547-8293"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Stephen J. Barigye","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada"],"raw_orcid":"https://orcid.org/0000-0003-3547-8293","affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021508642","display_name":"Zhaomin Liu","orcid":"https://orcid.org/0000-0002-3158-7807"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Zhaomin Liu","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014765766","display_name":"Paul Labute","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Paul Labute","raw_affiliation_strings":["Chemical Computing Group Incorporation, 1010 Sherbrooke St. W., Montreal H3A 2R7, Qu\u00e9bec, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Computing Group Incorporation, 1010 Sherbrooke St. W., Montreal H3A 2R7, Qu\u00e9bec, Canada","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035012955","display_name":"Nicolas Moitessier","orcid":"https://orcid.org/0000-0001-6933-2079"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Nicolas Moitessier","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada"],"raw_orcid":"https://orcid.org/0000-0001-6933-2079","affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal H3A 0B8, Qu\u00e9bec, Canada","institution_ids":["https://openalex.org/I5023651"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5035012955"],"corresponding_institution_ids":["https://openalex.org/I5023651"],"apc_list":null,"apc_paid":null,"fwci":0.5838,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.65061475,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"60","issue":"7","first_page":"3534","last_page":"3545"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9997000098228455,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9997000098228455,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9976999759674072,"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/transferability","display_name":"Transferability","score":0.59660804271698},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5816702246665955},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.5166242718696594},{"id":"https://openalex.org/keywords/conjugated-system","display_name":"Conjugated system","score":0.5031964182853699},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.49978041648864746},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.48328617215156555},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.47265636920928955},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4460085332393646},{"id":"https://openalex.org/keywords/torsion","display_name":"Torsion (gastropod)","score":0.44157496094703674},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4310173988342285},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3781168460845947},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3758583664894104},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.36049148440361023},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.291338711977005},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.267264723777771},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.25744354724884033},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.21323230862617493},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1117592453956604}],"concepts":[{"id":"https://openalex.org/C61272859","wikidata":"https://www.wikidata.org/wiki/Q7834031","display_name":"Transferability","level":3,"score":0.59660804271698},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5816702246665955},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.5166242718696594},{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.5031964182853699},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.49978041648864746},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.48328617215156555},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47265636920928955},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4460085332393646},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.44157496094703674},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4310173988342285},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3781168460845947},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3758583664894104},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.36049148440361023},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.291338711977005},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.267264723777771},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.25744354724884033},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.21323230862617493},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1117592453956604},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C140331021","wikidata":"https://www.wikidata.org/wiki/Q1868104","display_name":"Logit","level":2,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0},{"id":"https://openalex.org/C141071460","wikidata":"https://www.wikidata.org/wiki/Q40821","display_name":"Surgery","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D055585","descriptor_name":"Physical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055585","descriptor_name":"Physical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055585","descriptor_name":"Physical Phenomena","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":"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.0c00440","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00440","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:32589419","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32589419","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.699999988079071}],"awards":[{"id":"https://openalex.org/G5884328463","display_name":null,"funder_award_id":"CRD 505509-2016","funder_id":"https://openalex.org/F4320334593","funder_display_name":"Natural Sciences and Engineering Research Council of Canada"}],"funders":[{"id":"https://openalex.org/F4320334593","display_name":"Natural Sciences and Engineering Research Council of Canada","ror":"https://ror.org/01h531d29"},{"id":"https://openalex.org/F4320334841","display_name":"Fonds de recherche du Qu\u00e9bec \u2013 Nature et technologies","ror":"https://ror.org/00b9f9778"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W90217597","https://openalex.org/W622214625","https://openalex.org/W1969885133","https://openalex.org/W1976034077","https://openalex.org/W1981458170","https://openalex.org/W1989793475","https://openalex.org/W1992156271","https://openalex.org/W1994872830","https://openalex.org/W2023031447","https://openalex.org/W2026590485","https://openalex.org/W2033906450","https://openalex.org/W2037535298","https://openalex.org/W2037963167","https://openalex.org/W2039984482","https://openalex.org/W2047156966","https://openalex.org/W2050595677","https://openalex.org/W2051381895","https://openalex.org/W2054525948","https://openalex.org/W2058080684","https://openalex.org/W2066103357","https://openalex.org/W2067687494","https://openalex.org/W2069169361","https://openalex.org/W2073975963","https://openalex.org/W2087925988","https://openalex.org/W2092956715","https://openalex.org/W2093278667","https://openalex.org/W2103380886","https://openalex.org/W2111917512","https://openalex.org/W2118233996","https://openalex.org/W2132262459","https://openalex.org/W2147421370","https://openalex.org/W2147993766","https://openalex.org/W2150789776","https://openalex.org/W2161933561","https://openalex.org/W2320535052","https://openalex.org/W2325623133","https://openalex.org/W2516351507","https://openalex.org/W2564832194","https://openalex.org/W2613477619","https://openalex.org/W2622206241","https://openalex.org/W2748954813","https://openalex.org/W2767891136","https://openalex.org/W2768072658","https://openalex.org/W2772606519","https://openalex.org/W2776813391","https://openalex.org/W2791904540","https://openalex.org/W2897803911","https://openalex.org/W2898021236","https://openalex.org/W2903196289","https://openalex.org/W2912818999","https://openalex.org/W2914938805","https://openalex.org/W2960391625","https://openalex.org/W2969829863","https://openalex.org/W2970207814","https://openalex.org/W2980207975","https://openalex.org/W3000384257"],"related_works":["https://openalex.org/W2161221533","https://openalex.org/W4229699405","https://openalex.org/W1666484574","https://openalex.org/W2216382288","https://openalex.org/W2355491300","https://openalex.org/W4234629551","https://openalex.org/W2011110943","https://openalex.org/W2028856635","https://openalex.org/W2011433332","https://openalex.org/W2582594227"],"abstract_inverted_index":{"Over":[0],"the":[1,21,45,53,56,72,94,113,129,183,240,244,257],"past":[2],"few":[3],"decades,":[4],"virtual":[5],"high-throughput":[6],"screening":[7],"(vHTS)":[8],"and":[9,16,41,120,170,193,201,261],"molecular":[10,58],"dynamics":[11],"simulations":[12],"have":[13,87],"become":[14],"effective":[15],"widely":[17],"used":[18,134,228],"tools":[19],"in":[20],"initial":[22],"stages":[23],"of":[24,34,47,55,74,80,98,117,154,166,177,198,231,234,246,269],"drug":[25],"discovery":[26],"efforts.":[27],"These":[28],"methods":[29,50],"allow":[30],"a":[31,77,152,163,217,221,266],"great":[32],"number":[33],"druglike":[35,99],"molecules":[36,100,119,169],"to":[37,104,109,135,182,226],"be":[38,133,227,263],"screened":[39],"quickly":[40],"inexpensively.":[42],"Unfortunately,":[43],"however,":[44],"accuracies":[46],"both":[48],"these":[49],"rely":[51],"on":[52,76,162,220],"quality":[54],"underlying":[57],"mechanics":[59],"force":[60],"fields":[61],"(FFs),":[62],"which":[63,86],"are":[64,101],"often":[65],"poor.":[66],"This":[67,144,252],"major":[68],"weakness":[69],"originates":[70],"from":[71],"reliance":[73],"FFs":[75],"finite":[78],"list":[79],"specific":[81],"parameters,":[82],"called":[83,146],"atom":[84],"types,":[85],"low":[88],"transferability":[89,245],"between":[90],"molecules.":[91,143,157,251],"In":[92],"particular,":[93],"torsional":[95,114,187],"energy":[96,115],"barriers":[97,116],"notoriously":[102],"difficult":[103],"predict.":[105],"Continuing":[106],"our":[107],"endeavor":[108],"understand":[110],"factors":[111],"affecting":[112],"small":[118],"quantify":[121],"them,":[122],"we":[123],"showed":[124],"that":[125],"descriptors":[126],"calculated":[127],"using":[128,151],"extended-H\u00fcckel":[130],"method":[131,253],"could":[132],"rapidly":[136],"assign":[137],"accurate":[138],"torsion":[139,247],"parameters":[140,248],"for":[141,216,229,249,265],"conjugated":[142,156,250],"method,":[145],"H-TEQ":[147,205,237],"4.5,":[148],"was":[149,159,254],"developed":[150],"set":[153,165],"684":[155],"It":[158],"subsequently":[160],"validated":[161],"test":[164],"200":[167],"diverse":[168],"produced":[171,195],"an":[172],"average":[173,196],"root-mean-square":[174],"error":[175],"(rmse)":[176],"1.01":[178],"kcal\u00b7mol\u20131,":[179,203],"with":[180,243],"respect":[181],"reference":[184],"quantum":[185],"mechanic":[186],"profiles.":[188],"For":[189],"comparison,":[190],"GAFF2,":[191],"MMFF94,":[192],"MAB":[194],"rmse\u2019s":[197],"3.49,":[199],"1.50,":[200],"1.77":[202],"respectively.":[204],"4.5":[206,238],"is":[207],"also":[208],"computationally":[209],"inexpensive,":[210],"running":[211],"just":[212],"under":[213],"0.25":[214],"ms":[215],"biphenyl":[218],"molecule":[219],"home":[222],"computer,":[223],"allowing":[224],"it":[225],"vHTS":[230],"large":[232],"libraries":[233],"compounds.":[235],"Overall,":[236],"solved":[239],"problems":[241],"associated":[242],"incorporated":[255],"into":[256],"Molecular":[258],"Operating":[259],"Environment":[260],"will":[262],"available":[264],"wide":[267],"variety":[268],"applications.":[270]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":5}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}