{"id":"https://openalex.org/W2117582191","doi":"https://doi.org/10.1002/qua.21532","title":"Periodicity in proton conduction along a H\u2010bonded chain. Application to biomolecules","display_name":"Periodicity in proton conduction along a H\u2010bonded chain. Application to biomolecules","publication_year":2007,"publication_date":"2007-10-01","ids":{"openalex":"https://openalex.org/W2117582191","doi":"https://doi.org/10.1002/qua.21532","mag":"2117582191"},"language":"en","primary_location":{"id":"doi:10.1002/qua.21532","doi":"https://doi.org/10.1002/qua.21532","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.21532","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"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/A5075932363","display_name":"\u0410. \u041d. \u0418\u0441\u0430\u0435\u0432","orcid":"https://orcid.org/0000-0003-2828-7739","observed_orcids":["https://orcid.org/0000-0003-2828-7739"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Alexander Isaev","raw_affiliation_strings":["N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky pr. 47, 119991 Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky pr. 47, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036812068","display_name":"Tapas Kar","orcid":"https://orcid.org/0000-0001-8493-4254","observed_orcids":["https://orcid.org/0000-0001-8493-4254"]},"institutions":[{"id":"https://openalex.org/I121980950","display_name":"Utah State University","ror":"https://ror.org/00h6set76","country_code":"US","type":"education","lineage":["https://openalex.org/I121980950"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tapas Kar","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300","Department of Chemistry & Biochemistry, Utah State University, Logan, Utah 84322\u20100300"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300","institution_ids":["https://openalex.org/I121980950"]},{"raw_affiliation_string":"Department of Chemistry & Biochemistry, Utah State University, Logan, Utah 84322\u20100300","institution_ids":["https://openalex.org/I121980950"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085422555","display_name":"Steve Scheiner","orcid":"https://orcid.org/0000-0003-0793-0369","observed_orcids":["https://orcid.org/0000-0003-0793-0369"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210088206","display_name":"N.D. Zelinsky Institute of Organic Chemistry","ror":"https://ror.org/007phxq15","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210088206","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Steve Scheiner","raw_affiliation_strings":["N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky pr. 47, 119991 Moscow, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky pr. 47, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5075932363"],"corresponding_institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210088206"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.6118,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.68373719,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"108","issue":"3","first_page":"607","last_page":"616"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6215999722480774,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6215999722480774,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.09589999914169312,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.057500001043081284,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/proton-conduction","display_name":"proton conduction","score":0.8339999914169312},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.7379999756813049},{"id":"https://openalex.org/keywords/hydrogen-bonded-water-chains","display_name":"hydrogen-bonded water chains","score":0.7319999933242798},{"id":"https://openalex.org/keywords/methylimidazole","display_name":"methylimidazole","score":0.6359999775886536},{"id":"https://openalex.org/keywords/proton-transfer-barrier","display_name":"proton transfer barrier","score":0.7590000033378601},{"id":"https://openalex.org/keywords/electrostatic-potential","display_name":"electrostatic potential","score":0.7680000066757202}],"concepts":[{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.8248374462127686},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6970678567886353},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.6477714776992798},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6326532363891602},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5972397327423096},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5331686735153198},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.44384053349494934},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.44056281447410583},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.34547048807144165},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12741857767105103},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.08999201655387878},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06961944699287415},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/qua.21532","doi":"https://doi.org/10.1002/qua.21532","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.21532","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:digitalcommons.usu.edu:chem_facpub-1214","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.usu.edu/chem_facpub/215","pdf_url":null,"source":{"id":"https://openalex.org/S4377196327","display_name":"Digital Commons - USU (Utah State University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I121980950","host_organization_name":"Utah State University","host_organization_lineage":["https://openalex.org/I121980950"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry and Biochemistry Faculty Publications","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W41410918","https://openalex.org/W1525870032","https://openalex.org/W1576668315","https://openalex.org/W1822618637","https://openalex.org/W1964032611","https://openalex.org/W1964593970","https://openalex.org/W1967888351","https://openalex.org/W1973040844","https://openalex.org/W1973565199","https://openalex.org/W1976323578","https://openalex.org/W1977677529","https://openalex.org/W1979515631","https://openalex.org/W1983493485","https://openalex.org/W1983604296","https://openalex.org/W1985644977","https://openalex.org/W1986086272","https://openalex.org/W1990208157","https://openalex.org/W1990551042","https://openalex.org/W1995042715","https://openalex.org/W1998553158","https://openalex.org/W2009217088","https://openalex.org/W2011745346","https://openalex.org/W2022543128","https://openalex.org/W2023271753","https://openalex.org/W2024109052","https://openalex.org/W2030460067","https://openalex.org/W2042227484","https://openalex.org/W2042465191","https://openalex.org/W2043341072","https://openalex.org/W2045053284","https://openalex.org/W2045100884","https://openalex.org/W2045120197","https://openalex.org/W2047719207","https://openalex.org/W2055296111","https://openalex.org/W2058412945","https://openalex.org/W2065372326","https://openalex.org/W2070328542","https://openalex.org/W2070652210","https://openalex.org/W2074711797","https://openalex.org/W2075654151","https://openalex.org/W2088039784","https://openalex.org/W2088332269","https://openalex.org/W2089206705","https://openalex.org/W2093070673","https://openalex.org/W2095260023","https://openalex.org/W2095474273","https://openalex.org/W2127883090","https://openalex.org/W2140583034","https://openalex.org/W2143981217","https://openalex.org/W2145091458","https://openalex.org/W2157859603","https://openalex.org/W2162316896","https://openalex.org/W2169655552","https://openalex.org/W2314342777","https://openalex.org/W2614850441","https://openalex.org/W4234949855","https://openalex.org/W4252307087"],"related_works":["https://openalex.org/W2013419820","https://openalex.org/W2070652210","https://openalex.org/W2031519178","https://openalex.org/W2091454160","https://openalex.org/W2065372326","https://openalex.org/W200756820","https://openalex.org/W2089206705","https://openalex.org/W1932996590","https://openalex.org/W2094658317","https://openalex.org/W2017125415"],"abstract_inverted_index":{"Abstract":[0],"Molecular":[1],"complexes":[2,24],"are":[3,164],"constructed":[4],"to":[5,133,166],"simulate":[6],"proton":[7,27,73,124,157,160],"transfer":[8,67,74,125],"channels":[9],"of":[10,16,20,26,36,46,55,68,82,93,123,145,155,170],"the":[11,17,43,47,56,80,83,91,97,102,117,121,136,143,153,156,168,172],"influenza":[12],"A":[13],"virus":[14,49],"and":[15,29,61,87,99,107,111,120,159],"active":[18],"site":[19],"carbonic":[21],"anhydrase.":[22],"These":[23],"consist":[25],"donor":[28,60,98,110],"acceptor":[30,112],"groups":[31],"connected":[32],"by":[33,142],"a":[34,146,175],"chain":[35,104],"water":[37,57,85,103],"molecules.":[38],"Quantum":[39,185],"chemical":[40],"calculations":[41],"on":[42,79],"methylimidazole(H+)\uf8ffH2O\uf8ffCH3COO\u2212":[44],"model":[45],"M2":[48],"channel":[50],"indicate":[51],"free":[52],"translational":[53],"motion":[54],"molecule":[58,86],"between":[59,96],"acceptor,":[62],"as":[63,65,138],"well":[64],"concerted":[66],"both":[69],"H\u2010bond":[70,118],"protons.":[71],"The":[72],"barrier":[75],"does":[76],"not":[77],"depend":[78],"position":[81],"bridged":[84],"varies":[88],"linearly":[89],"with":[90,108],"difference":[92],"electrostatic":[94],"potentials":[95],"acceptor.":[100],"When":[101],"is":[105,131,140],"elongated,":[106],"various":[109],"models,":[113],"periodicity":[114],"appears":[115],"in":[116,126],"lengths":[119],"progression":[122],"each":[127],"link.":[128],"This":[129],"\u201cwave\u201d":[130],"shown":[132],"propagate":[134],"along":[135],"chain,":[137],"it":[139],"driven":[141],"displacement":[144],"single":[147],"proton.":[148],"One":[149],"can":[150],"thereby":[151],"estimate":[152],"velocity":[154],"wave":[158],"conduction":[161],"time.":[162],"Computations":[163],"performed":[165],"examine":[167],"influence":[169],"immersing":[171],"system":[173],"within":[174],"polarizable":[176],"medium.":[177],"\u00a9":[178],"2007":[179],"Wiley":[180],"Periodicals,":[181],"Inc.":[182],"Int":[183],"J":[184],"Chem,":[186],"2008":[187]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}