{"id":"https://openalex.org/W2153017140","doi":"https://doi.org/10.1002/jcc.540161009","title":"Reduced variable molecular dynamics","display_name":"Reduced variable molecular dynamics","publication_year":1995,"publication_date":"1995-10-01","ids":{"openalex":"https://openalex.org/W2153017140","doi":"https://doi.org/10.1002/jcc.540161009","mag":"2153017140"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161009","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":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-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/A5056462216","display_name":"James Turner","orcid":"https://orcid.org/0000-0001-6691-5770"},"institutions":[],"countries":["US"],"is_corresponding":false,"raw_author_name":"James Turner","raw_affiliation_strings":["Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801"],"affiliations":[{"raw_affiliation_string":"Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051589345","display_name":"Paul K. Weiner","orcid":null},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Paul Weiner","raw_affiliation_strings":["Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801","Barry Robson, Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0Jl, England","Paul Weiner, Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801"],"affiliations":[{"raw_affiliation_string":"Barry Robson, Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0Jl, England","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Paul Weiner, Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801","institution_ids":[]},{"raw_affiliation_string":"Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009453283","display_name":"Barry Robson","orcid":"https://orcid.org/0009-0004-4523-5492"},"institutions":[{"id":"https://openalex.org/I4210130393","display_name":"Proteus (United Kingdom)","ror":"https://ror.org/02q6wz850","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130393"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Barry Robson","raw_affiliation_strings":["Barry Robson, Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0Jl, England","Paul Weiner, Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801","Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0Jl, England"],"affiliations":[{"raw_affiliation_string":"Barry Robson, Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0Jl, England","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0Jl, England","institution_ids":["https://openalex.org/I4210130393"]},{"raw_affiliation_string":"Paul Weiner, Amdyn Systems Inc., 33 Sylvanus Wood Lane, Woburn Massachusetts 01801","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087659980","display_name":"Ravi Venugopal","orcid":null},"institutions":[{"id":"https://openalex.org/I3021693401","display_name":"Dynetics (United States)","ror":"https://ror.org/01xyfgx59","country_code":"US","type":"company","lineage":["https://openalex.org/I3021693401"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ravi Venugopal","raw_affiliation_strings":["Dynacs Engineering Company, Inc., 28870 U.S. Highway 19 North, Suite 405, Clearwater, Florida 34621"],"affiliations":[{"raw_affiliation_string":"Dynacs Engineering Company, Inc., 28870 U.S. Highway 19 North, Suite 405, Clearwater, Florida 34621","institution_ids":["https://openalex.org/I3021693401"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029255210","display_name":"Harry Schubele","orcid":null},"institutions":[{"id":"https://openalex.org/I3021693401","display_name":"Dynetics (United States)","ror":"https://ror.org/01xyfgx59","country_code":"US","type":"company","lineage":["https://openalex.org/I3021693401"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Harry Schubele","raw_affiliation_strings":["Dynacs Engineering Company, Inc., 28870 U.S. Highway 19 North, Suite 405, Clearwater, Florida 34621"],"affiliations":[{"raw_affiliation_string":"Dynacs Engineering Company, Inc., 28870 U.S. Highway 19 North, Suite 405, Clearwater, Florida 34621","institution_ids":["https://openalex.org/I3021693401"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103294285","display_name":"Ramen P. Singh","orcid":null},"institutions":[{"id":"https://openalex.org/I3021693401","display_name":"Dynetics (United States)","ror":"https://ror.org/01xyfgx59","country_code":"US","type":"company","lineage":["https://openalex.org/I3021693401"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ramen Singh","raw_affiliation_strings":["Dynacs Engineering Company, Inc., 28870 U.S. Highway 19 North, Suite 405, Clearwater, Florida 34621"],"affiliations":[{"raw_affiliation_string":"Dynacs Engineering Company, Inc., 28870 U.S. Highway 19 North, Suite 405, Clearwater, Florida 34621","institution_ids":["https://openalex.org/I3021693401"]}]}],"institution_assertions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5051589345","https://openalex.org/A5009453283"],"corresponding_institution_ids":["https://openalex.org/I4210130393","https://openalex.org/I4210130393"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":0.518,"has_fulltext":true,"fulltext_origin":"ngrams","cited_by_count":22,"citation_normalized_percentile":{"value":0.599478,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":85,"max":86},"biblio":{"volume":"16","issue":"10","first_page":"1271","last_page":"1290"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995,"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":0.9995,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9983,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9879,"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":[],"concepts":[{"id":"https://openalex.org/C2776036281","wikidata":"https://www.wikidata.org/wiki/Q48769818","display_name":"Constraint (computer-aided design)","level":2,"score":0.69654965},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.67547303},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6499996},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5748155},{"id":"https://openalex.org/C13662910","wikidata":"https://www.wikidata.org/wiki/Q193139","display_name":"Trajectory","level":2,"score":0.56747156},{"id":"https://openalex.org/C182365436","wikidata":"https://www.wikidata.org/wiki/Q50701","display_name":"Variable (mathematics)","level":2,"score":0.542326},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4562269},{"id":"https://openalex.org/C2778029271","wikidata":"https://www.wikidata.org/wiki/Q5421931","display_name":"Extension (predicate logic)","level":2,"score":0.43522465},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.4220098},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21430239},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18792719},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.16697246},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"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/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161009","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":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[],"grants":[],"datasets":[],"versions":[],"referenced_works_count":29,"referenced_works":["https://openalex.org/W1546913035","https://openalex.org/W1557098279","https://openalex.org/W1572000980","https://openalex.org/W1969505913","https://openalex.org/W1977482735","https://openalex.org/W1979046104","https://openalex.org/W1986316472","https://openalex.org/W1993209307","https://openalex.org/W2022074454","https://openalex.org/W2029087609","https://openalex.org/W2034788409","https://openalex.org/W2038161911","https://openalex.org/W2052364252","https://openalex.org/W2060342700","https://openalex.org/W2064232089","https://openalex.org/W2077709586","https://openalex.org/W2080329459","https://openalex.org/W2088842637","https://openalex.org/W2103636724","https://openalex.org/W2106140689","https://openalex.org/W2106318953","https://openalex.org/W2155524113","https://openalex.org/W2276387394","https://openalex.org/W2312644716","https://openalex.org/W2734835353","https://openalex.org/W2905826917","https://openalex.org/W4255190851","https://openalex.org/W4255840743","https://openalex.org/W573363740"],"related_works":["https://openalex.org/W4323768008","https://openalex.org/W3022218857","https://openalex.org/W2933494595","https://openalex.org/W2581850242","https://openalex.org/W2370289839","https://openalex.org/W2369178846","https://openalex.org/W2321004070","https://openalex.org/W2082716031","https://openalex.org/W2075768550","https://openalex.org/W1568049691"],"abstract_inverted_index":{"Abstract":[0],"This":[1],"article":[2],"describes":[3],"an":[4,41,157],"extension":[5],"to":[6,47,101,125,141],"previously":[7],"developed":[8],"constraint":[9,13],"techniques.":[10],"These":[11,36],"enhanced":[12],"methods":[14,37],"will":[15,121,155],"enable":[16],"the":[17,48,61,72,78,90,96,128,138,162],"study":[18],"of":[19,51,55,118,130],"large":[20,132,167],"computational":[21],"chemistry":[22],"problems":[23],"that":[24,59,116,152],"cannot":[25],"be":[26],"easily":[27],"handled":[28],"with":[29,137],"current":[30],"constrained":[31,49],"molecular":[32,133,168],"dynamics":[33],"(MD)":[34],"methods.":[35],"are":[38,58,64,111],"based":[39],"on":[40],"O":[42,85],"(":[43,86],"N":[44,87],")":[45],"solution":[46,73],"equations":[50],"motion.":[52],"The":[53],"benefits":[54],"this":[56,119,153],"approach":[57],"(1)":[60],"system":[62],"constraints":[63],"solved":[65],"exactly":[66],"at":[67],"each":[68],"time":[69,139],"step,":[70],"(2)":[71],"algorithm":[74,79,91,97],"is":[75,80,92,98,114],"noniterative,":[76],"(3)":[77],"recursive":[81],"and":[82,104],"scales":[83],"as":[84,135],"),":[88],"(4)":[89],"numerically":[93],"stable,":[94],"(5)":[95],"highly":[99],"amenable":[100],"parallel":[102],"processing,":[103],"(6)":[105],"potentially":[106],"greater":[107],"integration":[108],"step":[109],"sizes":[110],"possible.":[112],"It":[113,148],"anticipated":[115,151],"application":[117],"methodology":[120,154],"provide":[122,156],"a":[123,131,143],"10\u2010":[124],"100\u2010improvement":[126],"in":[127],"speed":[129],"trajectory":[134],"compared":[136],"required":[140],"run":[142],"conventional":[144],"atomistic":[145],"unconstrained":[146],"simulation.":[147],"is,":[149],"therefore,":[150],"enabling":[158],"capacity":[159],"for":[160,166],"pursuing":[161],"drug":[163],"discovery":[164],"process":[165],"systems.":[169],"\u00a9":[170],"1995":[171],"John":[172],"Wiley":[173],"&":[174],"Sons,":[175],"Inc.":[176]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W2153017140","counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2024-12-14T04:47:56.072046","created_date":"2016-06-24"}