乐胖代购免代理版

{"id":"https://openalex.org/W3169758101","doi":"https://doi.org/10.1002/jcc.26742","title":"Momentum removal to obtain the position\u2010dependent diffusion constant in constrained molecular dynamics simulation","display_name":"Momentum removal to obtain the position\u2010dependent diffusion constant in constrained molecular dynamics simulation","publication_year":2021,"publication_date":"2021-08-18","ids":{"openalex":"https://openalex.org/W3169758101","doi":"https://doi.org/10.1002/jcc.26742","mag":"3169758101","pmid":"https://pubmed.ncbi.nlm.nih.gov/34406659"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26742","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","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/A5031620334","display_name":"Kazushi Fujimoto","orcid":"https://orcid.org/0000-0001-9769-8414"},"institutions":[{"id":"https://openalex.org/I60134161","display_name":"Nagoya University","ror":"https://ror.org/04chrp450","country_code":"JP","type":"education","lineage":["https://openalex.org/I60134161"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kazushi Fujimoto","raw_affiliation_strings":["Department of Materials Chemistry, Graduate School of Engineering, Nagoya University, Nagoya, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Materials Chemistry, Graduate School of Engineering, Nagoya University, Nagoya, Japan","institution_ids":["https://openalex.org/I60134161"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086953904","display_name":"Tetsuro Nagai","orcid":"https://orcid.org/0000-0002-8685-4220"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tetsuro Nagai","raw_affiliation_strings":["Department of Advanced Materials Science, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Advanced Materials Science, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Japan","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013995741","display_name":"Tsuyoshi Yamaguchi","orcid":"https://orcid.org/0000-0003-4590-8592"},"institutions":[{"id":"https://openalex.org/I60134161","display_name":"Nagoya University","ror":"https://ror.org/04chrp450","country_code":"JP","type":"education","lineage":["https://openalex.org/I60134161"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Tsuyoshi Yamaguchi","raw_affiliation_strings":["Department of Materials Process Engineering, Graduate School of Engineering, Nagoya University, Nagoya, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Materials Process Engineering, Graduate School of Engineering, Nagoya University, Nagoya, Japan","institution_ids":["https://openalex.org/I60134161"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5013995741"],"corresponding_institution_ids":["https://openalex.org/I60134161"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":0.657,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.672342,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":84,"max":86},"biblio":{"volume":"42","issue":"30","first_page":"2136","last_page":"2144"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9972,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9972,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic 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/T11582","display_name":"Nanopore and Nanochannel Transport Studies","score":0.9968,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9968,"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/position","display_name":"Position (finance)","score":0.72256577},{"id":"https://openalex.org/keywords/momentum","display_name":"Momentum (technical analysis)","score":0.5764314},{"id":"https://openalex.org/keywords/constant","display_name":"Constant (computer programming)","score":0.44605333}],"concepts":[{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.75394106},{"id":"https://openalex.org/C5297727","wikidata":"https://www.wikidata.org/wiki/Q786970","display_name":"Autocorrelation","level":2,"score":0.7385079},{"id":"https://openalex.org/C198082294","wikidata":"https://www.wikidata.org/wiki/Q3399648","display_name":"Position (finance)","level":2,"score":0.72256577},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6750636},{"id":"https://openalex.org/C60718061","wikidata":"https://www.wikidata.org/wiki/Q1414747","display_name":"Momentum (technical analysis)","level":2,"score":0.5764314},{"id":"https://openalex.org/C70816921","wikidata":"https://www.wikidata.org/wiki/Q258852","display_name":"Effective diffusion coefficient","level":3,"score":0.53889483},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4896465},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.475744},{"id":"https://openalex.org/C53403541","wikidata":"https://www.wikidata.org/wiki/Q856634","display_name":"Fick's laws of diffusion","level":3,"score":0.47099274},{"id":"https://openalex.org/C2777027219","wikidata":"https://www.wikidata.org/wiki/Q1284190","display_name":"Constant (computer programming)","level":2,"score":0.44605333},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43401074},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.36931908},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.36410606},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.24741006},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14459792},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.11493945},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.08083415},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0},{"id":"https://openalex.org/C126838900","wikidata":"https://www.wikidata.org/wiki/Q77604","display_name":"Radiology","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C143409427","wikidata":"https://www.wikidata.org/wiki/Q161238","display_name":"Magnetic resonance imaging","level":2,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","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}],"mesh":[{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004058","descriptor_name":"Diffusion","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008433","descriptor_name":"Mathematics","qualifier_ui":"","qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26742","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},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34406659","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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.89,"id":"https://metadata.un.org/sdg/7"}],"grants":[{"funder":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology","award_id":"JPMXP1020200308"},{"funder":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science","award_id":"20K05631"},{"funder":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science","award_id":"19K03768"}],"datasets":[],"versions":[],"referenced_works_count":43,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1491824558","https://openalex.org/W1963861287","https://openalex.org/W1974464394","https://openalex.org/W1989699225","https://openalex.org/W1991794210","https://openalex.org/W2001294077","https://openalex.org/W2001676859","https://openalex.org/W2011189520","https://openalex.org/W2026355710","https://openalex.org/W2031107710","https://openalex.org/W2031702843","https://openalex.org/W2033809099","https://openalex.org/W2036441926","https://openalex.org/W2038298914","https://openalex.org/W2041387001","https://openalex.org/W2041638382","https://openalex.org/W2041902442","https://openalex.org/W2057089150","https://openalex.org/W2057477511","https://openalex.org/W2076353448","https://openalex.org/W2274928922","https://openalex.org/W2326404322","https://openalex.org/W2339460745","https://openalex.org/W2340673398","https://openalex.org/W2432414111","https://openalex.org/W2601730290","https://openalex.org/W2806309270","https://openalex.org/W2911593691","https://openalex.org/W2928591180","https://openalex.org/W2955882750","https://openalex.org/W2966376494","https://openalex.org/W2990584773","https://openalex.org/W2991231274","https://openalex.org/W2991260286","https://openalex.org/W2993872905","https://openalex.org/W3032503913","https://openalex.org/W3102615151","https://openalex.org/W3108255498","https://openalex.org/W3110776361","https://openalex.org/W3127625064","https://openalex.org/W3128474883","https://openalex.org/W3139043826"],"related_works":["https://openalex.org/W747394405","https://openalex.org/W3121354342","https://openalex.org/W2391377755","https://openalex.org/W2381153750","https://openalex.org/W2088220880","https://openalex.org/W2060952610","https://openalex.org/W2041235277","https://openalex.org/W2027411114","https://openalex.org/W1987236514","https://openalex.org/W174653542"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"position\u2010dependent":[2,52,153],"diffusion":[3,53,77,121,154],"coefficient":[4,78,122,155],"along":[5],"with":[6],"free":[7],"energy":[8],"profile":[9],"are":[10,132],"important":[11],"parameters":[12],"needed":[13],"to":[14,36,49,69,81,145,165],"study":[15,115],"mass":[16],"transport":[17],"in":[18,55,113,140,150],"heterogeneous":[19],"systems":[20],"such":[21],"as":[22],"biological":[23],"and":[24,27,128],"polymer":[25],"membranes,":[26],"molecular":[28],"dynamics":[29],"(MD)":[30],"calculation":[31],"is":[32,46,67,79,96,162],"a":[33,64],"popular":[34],"tool":[35],"obtain":[37],"them.":[38],"Among":[39],"many":[40],"methodologies,":[41],"the":[42,51,57,61,70,73,76,85,88,91,103,120,125,129,152,157,166],"Marrink\u2013Berendsen":[43],"(MB)":[44],"method":[45,105],"often":[47],"employed":[48],"calculate":[50],"coefficient,":[54],"which":[56,95],"autocorrelation":[58],"function":[59],"of":[60,87,90],"force":[62],"on":[63,72,143],"fixed":[65],"molecule":[66],"related":[68],"friction":[71],"molecule.":[74],"However,":[75],"shown":[80],"be":[82],"affected":[83],"by":[84,124,134,156],"period":[86],"removal":[89],"center\u2010of\u2010mass":[92],"velocity,":[93],",":[94],"necessary":[97],"when":[98],"performing":[99],"MD":[100,135],"calculations":[101],"using":[102],"Ewald":[104],"for":[106],"Coulombic":[107],"interaction.":[108],"We":[109],"have":[110],"clarified":[111],"theoretically":[112],"this":[114,117],"how":[116,144],"operation":[118],"affects":[119],"calculated":[123],"MB":[126,158],"method,":[127],"theoretical":[130],"predictions":[131],"proven":[133],"calculations.":[136],"Therefore,":[137],"we":[138],"succeeded":[139],"providing":[141],"guidance":[142],"select":[146],"an":[147],"appropriate":[148],"value":[149],"estimating":[151],"method.":[159,168],"This":[160],"guideline":[161],"applicable":[163],"also":[164],"Woolf\u2013Roux":[167]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W3169758101","counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":4}],"updated_date":"2024-12-11T03:02:35.296629","created_date":"2021-06-22"}