{"id":"https://openalex.org/W2138977811","doi":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","title":"Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds","display_name":"Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds","publication_year":1998,"publication_date":"1998-03-01","ids":{"openalex":"https://openalex.org/W2138977811","doi":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","mag":"2138977811"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199803%2919%3A4%3C430%3A%3AAID-JCC5%3E3.0.CO%3B2-T","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"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199803%2919%3A4%3C430%3A%3AAID-JCC5%3E3.0.CO%3B2-T","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088991568","display_name":"Jon R. Maple","orcid":null},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J. R. Maple","raw_affiliation_strings":["Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039723620","display_name":"Ming\u2010Jing Hwang","orcid":"https://orcid.org/0000-0002-9657-5663"},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"M.-J. Hwang","raw_affiliation_strings":["Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020757860","display_name":"K. J. Jalkanen","orcid":null},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"K. J. Jalkanen","raw_affiliation_strings":["Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041450703","display_name":"Thomas P. Stockfisch","orcid":"https://orcid.org/0000-0003-3795-9197"},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"T. P. Stockfisch","raw_affiliation_strings":["Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073150341","display_name":"A. T. Hagler","orcid":"https://orcid.org/0000-0002-7832-2136"},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"A. T. Hagler","raw_affiliation_strings":["Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Molecular Simulations Inc., 9685 Scranton Road, San Diego, California 92121","institution_ids":["https://openalex.org/I867333293"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5073150341"],"corresponding_institution_ids":["https://openalex.org/I867333293"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.1258,"has_fulltext":false,"cited_by_count":140,"citation_normalized_percentile":{"value":0.97433088,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"19","issue":"4","first_page":"430","last_page":"458"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9993000030517578,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9993000030517578,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9966999888420105,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9930999875068665,"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/force-field","display_name":"Force field (fiction)","score":0.8418712615966797},{"id":"https://openalex.org/keywords/observable","display_name":"Observable","score":0.7941116094589233},{"id":"https://openalex.org/keywords/anharmonicity","display_name":"Anharmonicity","score":0.7723380327224731},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6664592623710632},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5690847635269165},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5194289684295654},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.4723663926124573},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4551997780799866},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.44203731417655945},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"Potential energy surface","score":0.44154179096221924},{"id":"https://openalex.org/keywords/parameterized-complexity","display_name":"Parameterized complexity","score":0.44146865606307983},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.43764910101890564},{"id":"https://openalex.org/keywords/diagonal","display_name":"Diagonal","score":0.41402772068977356},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3923620879650116},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.3648180067539215},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2986849248409271},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.18643879890441895},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.15244123339653015},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.08866780996322632}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.8418712615966797},{"id":"https://openalex.org/C32848918","wikidata":"https://www.wikidata.org/wiki/Q845789","display_name":"Observable","level":2,"score":0.7941116094589233},{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.7723380327224731},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6664592623710632},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5690847635269165},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5194289684295654},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.4723663926124573},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4551997780799866},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.44203731417655945},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.44154179096221924},{"id":"https://openalex.org/C165464430","wikidata":"https://www.wikidata.org/wiki/Q1570441","display_name":"Parameterized complexity","level":2,"score":0.44146865606307983},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.43764910101890564},{"id":"https://openalex.org/C130367717","wikidata":"https://www.wikidata.org/wiki/Q189791","display_name":"Diagonal","level":2,"score":0.41402772068977356},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3923620879650116},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.3648180067539215},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2986849248409271},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.18643879890441895},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.15244123339653015},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08866780996322632},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199803%2919%3A4%3C430%3A%3AAID-JCC5%3E3.0.CO%3B2-T","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"}],"best_oa_location":{"id":"doi:10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","is_oa":true,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<430::aid-jcc5>3.0.co;2-t","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/%28SICI%291096-987X%28199803%2919%3A4%3C430%3A%3AAID-JCC5%3E3.0.CO%3B2-T","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"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8999999761581421}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W2138977811.pdf"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W1536296386","https://openalex.org/W1586522634","https://openalex.org/W1969796858","https://openalex.org/W1976328813","https://openalex.org/W1985644508","https://openalex.org/W1987127823","https://openalex.org/W1987372093","https://openalex.org/W1998527940","https://openalex.org/W1999309632","https://openalex.org/W2006138325","https://openalex.org/W2007738689","https://openalex.org/W2016285581","https://openalex.org/W2019367082","https://openalex.org/W2026799614","https://openalex.org/W2029215151","https://openalex.org/W2032066649","https://openalex.org/W2034336667","https://openalex.org/W2041038474","https://openalex.org/W2041189078","https://openalex.org/W2045730313","https://openalex.org/W2048657980","https://openalex.org/W2049801788","https://openalex.org/W2051140029","https://openalex.org/W2051381895","https://openalex.org/W2051707493","https://openalex.org/W2054966361","https://openalex.org/W2057715237","https://openalex.org/W2060179104","https://openalex.org/W2060447195","https://openalex.org/W2063222925","https://openalex.org/W2079642897","https://openalex.org/W2086329339","https://openalex.org/W2087249133","https://openalex.org/W2092144837","https://openalex.org/W2092777043","https://openalex.org/W2093643428","https://openalex.org/W2093655941","https://openalex.org/W2094125972","https://openalex.org/W2095296924","https://openalex.org/W2100816704","https://openalex.org/W2107142894","https://openalex.org/W2122199548","https://openalex.org/W2135212862","https://openalex.org/W2147421370","https://openalex.org/W2155524113","https://openalex.org/W2166114438","https://openalex.org/W2170507872","https://openalex.org/W2335680004","https://openalex.org/W2952616000","https://openalex.org/W3004517782","https://openalex.org/W3004859072"],"related_works":["https://openalex.org/W2052054125","https://openalex.org/W2058856219","https://openalex.org/W3100272249","https://openalex.org/W2090915582","https://openalex.org/W2041008693","https://openalex.org/W3214244917","https://openalex.org/W2126638516","https://openalex.org/W2040976523","https://openalex.org/W2047007799","https://openalex.org/W2024647928"],"abstract_inverted_index":{"As":[0],"the":[1,23,99,130,177,185,203,232,237,245,266,275,294,300,303,324,330,337,345,355,375,384,392,406,418,434,483,498,501,511,516,531,542,548,553,559,565,573,578,585],"field":[2,38,74,87,153,226,255,343,557,575],"of":[3,15,25,43,58,102,116,129,132,135,170,179,187,247,261,277,281,326,329,417,436,453,474,486,500,525,552,567,587,593],"biomolecular":[4,212],"structure":[5],"advances,":[6],"there":[7],"is":[8,77,88,173,472],"an":[9,198,241],"ever-growing":[10],"need":[11],"for":[12,39,79,113,399,467,558],"accurate":[13],"modeling":[14],"molecular":[16,188],"energy":[17,131,234,366,397,435,518],"surfaces":[18],"to":[19,174,210,231,243,264,322,370,448,478,490,509,538,584],"simulate":[20,479],"and":[21,50,68,82,119,124,126,159,181,250,289,297,302,309,315,348,380,401,504,569,580,590],"predict":[22],"properties":[24,276,481,592],"these":[26,136,165,192,248,282,320],"important":[27,363,430],"systems.":[28],"To":[29,495],"address":[30],"this":[31,70,171,496],"need,":[32],"a":[33,91,220,415,437,442,449,457],"second":[34,127],"generation":[35],"amide":[36,118,283,560],"force":[37,73,86,152,157,189,225,254,331,342,360,378,387,407,507,534,545,556,574],"use":[40,101],"in":[41,66,75,139,183,202,259,319,394,424,445,572],"simulations":[42,207],"small":[44],"organics":[45],"as":[46,48,191,236,432,439,536],"well":[47,492],"proteins":[49],"peptides":[51],"has":[52,215],"been":[53,216,271],"derived.":[54],"The":[55,85,146],"critical":[56],"question":[57],"what":[59],"accuracy":[60,186,419,579],"can":[61],"be":[62,371,422,429,491],"expected":[63,423],"from":[64,90,293,298,515],"calculations":[65,109,296],"general,":[67],"with":[69,374,383,405,410,530,541,582],"class":[71,147,221,338,356,376,502,505,554],"II":[72,148,339,377,506,555],"particular,":[76],"addressed":[78,217],"structural,":[80,588],"dynamic,":[81],"energetic":[83],"properties.":[84,213,469],"derived":[89],"recent":[92],"methodology":[93],"we":[94],"have":[95,194,269],"developed":[96],"that":[97,336,420,459,564],"involves":[98],"systematic":[100],"quantum":[103,143,150,295,411,517],"mechanical":[104,144,151],"observables.":[105,145,166,267],"Systematic":[106],"ab":[107,141],"initio":[108,142],"were":[110,465],"carried":[111],"out":[112],"numerous":[114],"configurations":[115],"17":[117],"related":[120],"compounds.":[121],"Relative":[122],"energies":[123,291],"first":[125],"derivatives":[128],"638":[133],"structures":[134,403],"compounds":[137,311,488],"resulted":[138],"140,970":[140],"peptide":[149],"(QMFF),":[154],"containing":[155],"732":[156],"constants":[158],"reference":[160],"values,":[161],"was":[162,229,334,368,520,528],"parameterized":[163],"against":[164],"A":[167],"major":[168],"objective":[169],"work":[172],"help":[175],"establish":[176],"role":[178],"anharmonicity":[180,568],"coupling":[182,249,570],"improving":[184],"fields,":[190],"terms":[193,260,571],"not":[195],"yet":[196],"become":[197],"agreed":[199],"upon":[200],"standard":[201],"ever":[204],"more":[205,352],"extensive":[206],"being":[208],"used":[209],"probe":[211],"This":[214,413],"by":[218,273],"deriving":[219],"I":[222,357,503],"harmonic":[223,358,385,543],"diagonal":[224,359,386,544],"(HDFF),":[227],"which":[228],"fit":[230,265],"same":[233],"surface":[235,519],"QMFF,":[238],"thus":[239],"providing":[240],"opportunity":[242],"quantify":[244],"effects":[246,452],"anharmonic":[251,341,533],"contributions.":[252],"Both":[253],"representations":[256],"are":[257,305,317],"assessed":[258],"their":[262],"ability":[263,499],"They":[268],"also":[270],"tested":[272],"calculating":[274,433],"11":[278],"stationary":[279],"states":[280],"molecules.":[284],"Optimized":[285],"structures,":[286,346],"vibrational":[287,349,512],"frequencies,":[288],"conformational":[290],"obtained":[292,514],"both":[299],"QMFF":[301],"HDFF":[304],"compared.":[306],"Several":[307],"strained":[308,400],"derivatized":[310],"including":[312],"urea,":[313],"formylformamide,":[314],"butyrolactam":[316],"included":[318],"tests":[321],"assess":[323],"range":[325],"applicability":[327],"(transferability)":[328],"fields.":[332],"It":[333],"found":[335,369,466],"coupled":[340,532],"reproduced":[344],"energies,":[347],"frequencies":[350,513],"significantly":[351,576],"faithfully":[353],"than":[354],"field.":[361,388,546],"An":[362,522],"measure,":[364],"rms":[365,523],"deviation,":[367],"1.06":[372],"kcal/mol":[373,382],"field,":[379,535],"2.30":[381],"These":[389],"deviations":[390],"represent":[391],"error":[393],"relative":[395],"configurational":[396],"differences":[398],"distorted":[402],"calculated":[404],"fields":[408,508],"compared":[409,537],"mechanics.":[412],"provides":[414],"measure":[416],"might":[421],"applications":[425],"where":[426],"strain":[427],"may":[428,460],"such":[431],"system":[438],"it":[440],"approaches":[441],"(rotational)":[443],"barrier,":[444],"ligand":[446],"binding":[447],"protein,":[450],"or":[451],"introducing":[454],"substituents":[455],"into":[456],"molecule":[458],"induce":[461],"strain.":[462],"Similar":[463],"results":[464],"structural":[468],"Protein":[470],"dynamics":[471],"becoming":[473],"ever-increasing":[475],"interest,":[476],"and,":[477],"dynamic":[480,484,591],"accurately,":[482],"behavior":[485],"model":[487],"needs":[489],"accounted":[493],"for.":[494],"end,":[497],"reproduce":[510],"assessed.":[521],"deviation":[524],"43":[526],"cm\u22121":[527,540],"achieved":[529],"105":[539],"Thus,":[547],"analysis":[549],"presented":[550],"here":[551],"functional":[561],"group":[562],"demonstrates":[563],"incorporation":[566],"improves":[577],"transferability":[581],"regard":[583],"simulation":[586],"energetic,":[589],"amides.":[594],"\u00a9":[595],"1998":[596,607],"John":[597],"Wiley":[598],"&":[599],"Sons,":[600],"Inc.":[601],"J":[602],"Comput":[603],"Chem":[604],"19:":[605],"430\u2013458,":[606]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
