{"id":"https://openalex.org/W1975945758","doi":"https://doi.org/10.1002/jcc.540150702","title":"New spherical\u2010cutoff methods for long\u2010range forces in macromolecular simulation","display_name":"New spherical\u2010cutoff methods for long\u2010range forces in macromolecular simulation","publication_year":1994,"publication_date":"1994-07-01","ids":{"openalex":"https://openalex.org/W1975945758","doi":"https://doi.org/10.1002/jcc.540150702","mag":"1975945758"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150702","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150702","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5050655185","display_name":"Peter Steinbach","orcid":"https://orcid.org/0000-0002-6710-3472"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Peter J. Steinbach","raw_affiliation_strings":["Laboratory of Structural Biology, Division of Computer Research and Technology, National Institutes of Health, Bethesda, Maryland 20892","Laboratory of Structural Biology, Division of Computer Research & Technology, National Institutes of Health, Bethesda, Maryland 20892"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Structural Biology, Division of Computer Research and Technology, National Institutes of Health, Bethesda, Maryland 20892","institution_ids":["https://openalex.org/I1299303238"]},{"raw_affiliation_string":"Laboratory of Structural Biology, Division of Computer Research & Technology, National Institutes of Health, Bethesda, Maryland 20892","institution_ids":["https://openalex.org/I1299303238"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079782789","display_name":"Bernard R. Brooks","orcid":"https://orcid.org/0000-0002-3586-2730"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Bernard R. Brooks","raw_affiliation_strings":["Laboratory of Structural Biology, Division of Computer Research and Technology, National Institutes of Health, Bethesda, Maryland 20892","Laboratory of Structural Biology, Division of Computer Research & Technology, National Institutes of Health, Bethesda, Maryland 20892"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Structural Biology, Division of Computer Research and Technology, National Institutes of Health, Bethesda, Maryland 20892","institution_ids":["https://openalex.org/I1299303238"]},{"raw_affiliation_string":"Laboratory of Structural Biology, Division of Computer Research & Technology, National Institutes of Health, Bethesda, Maryland 20892","institution_ids":["https://openalex.org/I1299303238"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5050655185","https://openalex.org/A5079782789"],"corresponding_institution_ids":["https://openalex.org/I1299303238"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.9171,"has_fulltext":false,"cited_by_count":1161,"citation_normalized_percentile":{"value":0.97119265,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"15","issue":"7","first_page":"667","last_page":"683"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","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/T10044","display_name":"Protein Structure and Dynamics","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/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9991000294685364,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9991000294685364,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7367384433746338},{"id":"https://openalex.org/keywords/anharmonicity","display_name":"Anharmonicity","score":0.6740906834602356},{"id":"https://openalex.org/keywords/cutoff","display_name":"Cutoff","score":0.6217113733291626},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6027883887290955},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.5299397706985474},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.4729211926460266},{"id":"https://openalex.org/keywords/electric-potential-energy","display_name":"Electric potential energy","score":0.4561757743358612},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.44500941038131714},{"id":"https://openalex.org/keywords/hydrogen-atom","display_name":"Hydrogen atom","score":0.43765825033187866},{"id":"https://openalex.org/keywords/truncation","display_name":"Truncation (statistics)","score":0.4346208870410919},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.42242109775543213},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.42078739404678345},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.36976146697998047},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.3419053852558136},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.30315932631492615},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.2769969701766968},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.26323190331459045},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.22515547275543213},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.1882529854774475}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7367384433746338},{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.6740906834602356},{"id":"https://openalex.org/C2778217198","wikidata":"https://www.wikidata.org/wiki/Q556977","display_name":"Cutoff","level":2,"score":0.6217113733291626},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6027883887290955},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5299397706985474},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.4729211926460266},{"id":"https://openalex.org/C98576551","wikidata":"https://www.wikidata.org/wiki/Q841798","display_name":"Electric potential energy","level":3,"score":0.4561757743358612},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.44500941038131714},{"id":"https://openalex.org/C2776640939","wikidata":"https://www.wikidata.org/wiki/Q6643508","display_name":"Hydrogen atom","level":3,"score":0.43765825033187866},{"id":"https://openalex.org/C106195933","wikidata":"https://www.wikidata.org/wiki/Q7847935","display_name":"Truncation (statistics)","level":2,"score":0.4346208870410919},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.42242109775543213},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.42078739404678345},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36976146697998047},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.3419053852558136},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.30315932631492615},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2769969701766968},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.26323190331459045},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.22515547275543213},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.1882529854774475},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"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/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150702","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150702","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.75,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W177408800","https://openalex.org/W1483519460","https://openalex.org/W1507461405","https://openalex.org/W1967617304","https://openalex.org/W1976499671","https://openalex.org/W1982425963","https://openalex.org/W1982510256","https://openalex.org/W1985325809","https://openalex.org/W1992865572","https://openalex.org/W2010414544","https://openalex.org/W2016088806","https://openalex.org/W2017164460","https://openalex.org/W2017417570","https://openalex.org/W2018415001","https://openalex.org/W2025521218","https://openalex.org/W2031617550","https://openalex.org/W2035266068","https://openalex.org/W2038337607","https://openalex.org/W2038752149","https://openalex.org/W2039708934","https://openalex.org/W2039771845","https://openalex.org/W2050965979","https://openalex.org/W2075092972","https://openalex.org/W2077215407","https://openalex.org/W2082353137","https://openalex.org/W2086741044","https://openalex.org/W2100510559","https://openalex.org/W2110901865","https://openalex.org/W2123300247","https://openalex.org/W2162166182","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W2510396871","https://openalex.org/W2963075460","https://openalex.org/W2161357890","https://openalex.org/W2610572818","https://openalex.org/W4224874860","https://openalex.org/W2992233353","https://openalex.org/W4293162175","https://openalex.org/W2082550390","https://openalex.org/W2090915582","https://openalex.org/W2885482350"],"abstract_inverted_index":{"Abstract":[0],"New":[1],"atom\u2010":[2],"and":[3,115,137,161,234],"group\u2010based":[4,52,249],"spherical\u2010cutoff":[5],"methods":[6,98,136],"have":[7],"been":[8],"developed":[9],"for":[10],"the":[11,36,59,85,101,134,176,204,220,238,247,256,271,274,299,303],"treatment":[12],"of":[13,76,103,109,124,178,206,223,306],"nonbonded":[14],"interactions":[15],"in":[16,175,197,203,298,302],"molecular":[17],"dynamics":[18],"(MD)":[19],"simulation.":[20,119],"A":[21,48],"new":[22,92,135],"atom\u2010based":[23,77,138,158,240],"method,":[24,195],"force":[25,78,87,235],"switching,":[26],"leaves":[27],"short\u2010range":[28],"forces":[29,40],"unaltered":[30],"by":[31,63,99,116,128,281],"adding":[32],"a":[33,45,64,82,104,148,190,290],"constant":[34,65,83],"to":[35,42,51,70,84,96,143,218,261],"potential":[37,61,169],"energy,":[38],"switching":[39,160,233],"smoothly":[41,69],"zero":[43],"over":[44],"specified":[46],"range.":[47],"simple":[49],"improvement":[50],"cutoffs":[53],"is":[54,155,188,216,246,266,289,297],"presented:":[55],"Switched":[56],"group\u2010shifting":[57,245],"shifts":[58],"group\u2013group":[60,165],"energy":[62,102,187],"before":[66],"being":[67],"switched":[68,244],"zero.":[71],"Also":[72],"introduced":[73],"are":[74,94,140,237],"generalizations":[75],"shifting,":[79],"which":[80],"adds":[81],"Coulomb":[86],"between":[88],"two":[89,110],"charges.":[90],"These":[91],"approaches":[93],"compared":[95],"existing":[97],"evaluating":[100],"model":[105],"hydrogen\u2010bonding":[106],"system":[107],"consisting":[108],"N":[111],"\u2010methyl":[112],"acetamide":[113],"molecules":[114,131],"full":[117],"MD":[118],"Thirty\u2010five":[120],"150":[121],"ps":[122],"simulations":[123,205],"carboxymyoglobin":[125],"(MbCO)":[126],"hydrated":[127,207],"350":[129],"water":[130,180],"indicate":[132],"that":[133],"shifting":[139,236],"each":[141],"able":[142],"approximate":[144],"no\u2010cutoff":[145],"results":[146],"when":[147],"cutoff":[149,257,277],"at":[150,229],"or":[151,181,264],"beyond":[152,265],"12":[153,262],"\u00c5":[154,263],"used.":[156],"However,":[157],"potential\u2010energy":[159],"truncation":[162,170],"unacceptably":[163],"contaminate":[164],"electrostatic":[166,184],"interactions.":[167],"Group\u2010based":[168],"should":[171],"not":[172,189],"be":[173],"used":[174],"presence":[177],"explicit":[179],"other":[182],"mobile":[183],"dipoles":[185],"because":[186],"state":[191],"function":[192],"with":[193],"this":[194],"resulting":[196],"severe":[198],"heating":[199],"(about":[200],"4":[201],"K/ps":[202],"MbCO).":[208],"The":[209],"distance\u2010dependent":[210],"dielectric":[211],"(\u03f5":[212],"\u221d\ufe01":[213],"r":[214],")":[215],"found":[217],"alter":[219],"temperature":[221],"dependence":[222],"protein":[224],"dynamics,":[225],"suppressing":[226],"anharmonic":[227],"motion":[228],"high":[230],"temperatures.":[231],"Force":[232],"best":[239,276],"spherical":[241],"cutoffs,":[242],"whereas":[243],"preferred":[248],"method.":[250],"To":[251],"achieve":[252],"realistic":[253],"simulations,":[254],"increasing":[255],"distance":[258],"from":[259],"7.5":[260],"much":[267],"more":[268],"important":[269],"than":[270],"differences":[272],"among":[273],"three":[275],"methods.":[278],"\u00a9":[279],"1994":[280],"John":[282],"Wiley":[283],"&":[284],"Sons,":[285],"Inc.":[286],"This":[287],"article":[288],"US":[291],"Government":[292],"work":[293],"and,":[294],"as":[295],"such,":[296],"public":[300],"domain":[301],"United":[304],"States":[305],"America.":[307]},"counts_by_year":[{"year":2026,"cited_by_count":25},{"year":2025,"cited_by_count":59},{"year":2024,"cited_by_count":63},{"year":2023,"cited_by_count":60},{"year":2022,"cited_by_count":54},{"year":2021,"cited_by_count":60},{"year":2020,"cited_by_count":55},{"year":2019,"cited_by_count":43},{"year":2018,"cited_by_count":39},{"year":2017,"cited_by_count":36},{"year":2016,"cited_by_count":37},{"year":2015,"cited_by_count":44},{"year":2014,"cited_by_count":32},{"year":2013,"cited_by_count":37},{"year":2012,"cited_by_count":45}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}