{"id":"https://openalex.org/W984331585","doi":null,"title":"From Solution Into the Gas Phase: Studying Protein Hydrogen Exchange and Electrospray Ionization Using Molecular Dynamics Simulation","display_name":"From Solution Into the Gas Phase: Studying Protein Hydrogen Exchange and Electrospray Ionization Using Molecular Dynamics Simulation","publication_year":2015,"publication_date":"2015-01-01","ids":{"openalex":"https://openalex.org/W984331585","mag":"984331585"},"language":"en","primary_location":{"id":"pmh:oai:ir.lib.uwo.ca:etd-4539","doi":null,"is_oa":true,"landing_page_url":"https://ir.lib.uwo.ca/etd/2938","pdf_url":"https://ir.lib.uwo.ca/etd/2938","source":{"id":"https://openalex.org/S4306400648","display_name":"Scholarship@Western (Western University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I125749732","host_organization_name":"Western University","host_organization_lineage":["https://openalex.org/I125749732"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Electronic Thesis and Dissertation Repository","raw_type":"text"},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://ir.lib.uwo.ca/etd/2938","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024487635","display_name":"Robert G. McAllister","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Robert G. McAllister","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5024487635"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.128,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.3657291,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9994999766349792,"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"}},"topics":[{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9994999766349792,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0006000000284984708,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0,"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/hydrogen-deuterium-exchange","display_name":"hydrogen-deuterium exchange","score":0.9259999990463257},{"id":"https://openalex.org/keywords/protein-structural-dynamics","display_name":"protein structural dynamics","score":0.890999972820282},{"id":"https://openalex.org/keywords/ubiquitin","display_name":"ubiquitin","score":0.746999979019165},{"id":"https://openalex.org/keywords/trajectory-stitching","display_name":"trajectory stitching","score":0.5529999732971191},{"id":"https://openalex.org/keywords/nanodroplets","display_name":"nanodroplets","score":0.8019999861717224},{"id":"https://openalex.org/keywords/desolvation","display_name":"desolvation","score":0.7879999876022339}],"concepts":[{"id":"https://openalex.org/C40684141","wikidata":"https://www.wikidata.org/wiki/Q902061","display_name":"Electrospray ionization","level":3,"score":0.6241517066955566},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.559709370136261},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.5582162141799927},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.5434960722923279},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.519622266292572},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.44882047176361084},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.437228798866272},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.4325862526893616},{"id":"https://openalex.org/C2993084020","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen molecule","level":3,"score":0.4217957854270935},{"id":"https://openalex.org/C194451485","wikidata":"https://www.wikidata.org/wiki/Q1327575","display_name":"Electrospray","level":3,"score":0.4190230667591095},{"id":"https://openalex.org/C162356407","wikidata":"https://www.wikidata.org/wiki/Q180809","display_name":"Mass spectrometry","level":2,"score":0.39355093240737915},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2483983039855957},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.2377050220966339},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2303755283355713},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.11317911744117737},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07830223441123962}],"mesh":[],"locations_count":3,"locations":[{"id":"pmh:oai:ir.lib.uwo.ca:etd-4539","doi":null,"is_oa":true,"landing_page_url":"https://ir.lib.uwo.ca/etd/2938","pdf_url":"https://ir.lib.uwo.ca/etd/2938","source":{"id":"https://openalex.org/S4306400648","display_name":"Scholarship@Western (Western University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I125749732","host_organization_name":"Western University","host_organization_lineage":["https://openalex.org/I125749732"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Electronic Thesis and Dissertation Repository","raw_type":"text"},{"id":"pmh:oai:uwo.scholaris.ca:20.500.14721/35888","doi":null,"is_oa":false,"landing_page_url":"https://hdl.handle.net/20.500.14721/35888","pdf_url":null,"source":{"id":"https://openalex.org/S4306400648","display_name":"Scholarship@Western (Western University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I125749732","host_organization_name":"Western University","host_organization_lineage":["https://openalex.org/I125749732"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"thesis"},{"id":"mag:984331585","doi":null,"is_oa":false,"landing_page_url":"https://ir.lib.uwo.ca/cgi/viewcontent.cgi?article=4539&context=etd","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:ir.lib.uwo.ca:etd-4539","doi":null,"is_oa":true,"landing_page_url":"https://ir.lib.uwo.ca/etd/2938","pdf_url":"https://ir.lib.uwo.ca/etd/2938","source":{"id":"https://openalex.org/S4306400648","display_name":"Scholarship@Western (Western University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I125749732","host_organization_name":"Western University","host_organization_lineage":["https://openalex.org/I125749732"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Electronic Thesis and Dissertation Repository","raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W984331585.pdf","grobid_xml":"https://content.openalex.org/works/W984331585.grobid-xml"},"referenced_works_count":135,"referenced_works":["https://openalex.org/W1499408335","https://openalex.org/W1522508179","https://openalex.org/W1576668315","https://openalex.org/W1706435611","https://openalex.org/W1964352614","https://openalex.org/W1964912894","https://openalex.org/W1965088768","https://openalex.org/W1966078827","https://openalex.org/W1969234902","https://openalex.org/W1971124725","https://openalex.org/W1971770271","https://openalex.org/W1972111535","https://openalex.org/W1973565199","https://openalex.org/W1974732006","https://openalex.org/W1974900044","https://openalex.org/W1975495422","https://openalex.org/W1976345095","https://openalex.org/W1976499671","https://openalex.org/W1978216187","https://openalex.org/W1979660921","https://openalex.org/W1981021420","https://openalex.org/W1982422320","https://openalex.org/W1985004479","https://openalex.org/W1986308968","https://openalex.org/W1990633741","https://openalex.org/W1991302621","https://openalex.org/W1991794210","https://openalex.org/W1993834332","https://openalex.org/W1994201946","https://openalex.org/W1998266346","https://openalex.org/W1998493296","https://openalex.org/W2000456051","https://openalex.org/W2000687868","https://openalex.org/W2003569986","https://openalex.org/W2004627688","https://openalex.org/W2005929236","https://openalex.org/W2007749606","https://openalex.org/W2008789737","https://openalex.org/W2008963392","https://openalex.org/W2009537340","https://openalex.org/W2010579992","https://openalex.org/W2013160313","https://openalex.org/W2015660202","https://openalex.org/W2019217722","https://openalex.org/W2019812098","https://openalex.org/W2022123807","https://openalex.org/W2026507477","https://openalex.org/W2027095682","https://openalex.org/W2027408247","https://openalex.org/W2028600189","https://openalex.org/W2030384127","https://openalex.org/W2030584341","https://openalex.org/W2030744801","https://openalex.org/W2032619316","https://openalex.org/W2034578399","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2039171043","https://openalex.org/W2039940754","https://openalex.org/W2041638382","https://openalex.org/W2044016179","https://openalex.org/W2044195587","https://openalex.org/W2046620369","https://openalex.org/W2047311903","https://openalex.org/W2057477511","https://openalex.org/W2057918301","https://openalex.org/W2059838064","https://openalex.org/W2060502735","https://openalex.org/W2060757799","https://openalex.org/W2061667837","https://openalex.org/W2062551574","https://openalex.org/W2065232574","https://openalex.org/W2065623041","https://openalex.org/W2067236515","https://openalex.org/W2067674585","https://openalex.org/W2068895813","https://openalex.org/W2070929047","https://openalex.org/W2072956803","https://openalex.org/W2079474598","https://openalex.org/W2080216143","https://openalex.org/W2080601747","https://openalex.org/W2083855333","https://openalex.org/W2086596897","https://openalex.org/W2088531582","https://openalex.org/W2089214055","https://openalex.org/W2089837233","https://openalex.org/W2090007834","https://openalex.org/W2091474459","https://openalex.org/W2093391315","https://openalex.org/W2099123526","https://openalex.org/W2103945336","https://openalex.org/W2109801072","https://openalex.org/W2114320763","https://openalex.org/W2123822804","https://openalex.org/W2128572087","https://openalex.org/W2128825762","https://openalex.org/W2130359029","https://openalex.org/W2132748843","https://openalex.org/W2140326746","https://openalex.org/W2140634486","https://openalex.org/W2141504884","https://openalex.org/W2146462263","https://openalex.org/W2148013566","https://openalex.org/W2154912073","https://openalex.org/W2156012420","https://openalex.org/W2157821312","https://openalex.org/W2161605421","https://openalex.org/W2163153896","https://openalex.org/W2165192566","https://openalex.org/W2165610594","https://openalex.org/W2167699112","https://openalex.org/W2169657393","https://openalex.org/W2170036411","https://openalex.org/W2171268876","https://openalex.org/W2313221859","https://openalex.org/W2313981920","https://openalex.org/W2314533540","https://openalex.org/W2316249707","https://openalex.org/W2320408102","https://openalex.org/W2320420686","https://openalex.org/W2320680347","https://openalex.org/W2321933331","https://openalex.org/W2321982882","https://openalex.org/W2323178299","https://openalex.org/W2324622895","https://openalex.org/W2325669714","https://openalex.org/W2325863054","https://openalex.org/W2327376952","https://openalex.org/W2329087013","https://openalex.org/W2333112136","https://openalex.org/W2334280116","https://openalex.org/W2335050204","https://openalex.org/W2483169938","https://openalex.org/W4244943217","https://openalex.org/W4254747291"],"related_works":["https://openalex.org/W2799905639","https://openalex.org/W2897005109","https://openalex.org/W1987283802","https://openalex.org/W4392363992","https://openalex.org/W2914829148","https://openalex.org/W2079959579","https://openalex.org/W2207667634","https://openalex.org/W2954252141","https://openalex.org/W7097205970","https://openalex.org/W2238595014"],"abstract_inverted_index":{"Here,":[0],"we":[1],"apply":[2,118],"Molecular":[3],"Dynamics":[4],"(MD)":[5],"simulations":[6,45],"to":[7,48,83,124],"investigate":[8,49],"fundamental":[9],"aspects":[10],"of":[11,29,35,73,90,102,108],"structural":[12,27,77],"mass":[13],"spectrometry":[14],"(MS).":[15],"We":[16,41,52,79,117],"first":[17],"examine":[18,84],"microscopic":[19],"phenomena":[20],"underlying":[21],"Hydrogen/Deuterium":[22],"exchange":[23],"(HDX).":[24],"HDX":[25,55,74],"interrogates":[26],"dynamics":[28],"proteins":[30,131],"by":[31,61],"measuring":[32],"the":[33,85,100],"rate":[34],"Deuterium":[36],"uptake":[37],"into":[38],"backbone":[39],"amides.":[40],"perform":[42],"microsecond":[43],"MD":[44,82,122],"on":[46],"ubiquitin":[47],"this":[50],"process.":[51],"find":[53],"that":[54,129],"protection":[56],"often":[57],"cannot":[58],"be":[59],"explained":[60],"H\u2011bonding":[62],"or":[63],"solvent":[64],"accessibility":[65],"considerations.":[66],"These":[67],"findings":[68],"caution":[69],"against":[70],"non-critical":[71],"use":[72,81],"data":[75],"in":[76,99],"contexts.":[78],"next":[80],"Electrospray":[86],"ionization":[87,96],"(ESI)":[88],"mechanism":[89,107],"proteins.":[91],"ESI":[92],"is":[93,115],"a":[94,119],"soft":[95],"technique":[97],"resulting":[98],"production":[101],"gaseous":[103],"protein":[104],"ions.":[105],"The":[106],"ion":[109],"formation":[110],"from":[111],"nanometer":[112],"sized":[113],"droplets":[114,135],"unclear.":[116],"trajectory":[120],"stitching":[121],"approach":[123],"simulate":[125],"protein-containing":[126],"nanodroplets,":[127],"finding":[128],"natively\u2011folded":[130],"remain":[132,140],"solvated":[133],"as":[134],"shrink.":[136],"Residual":[137],"charge":[138],"carriers":[139],"following":[141],"desolvation,":[142],"consistent":[143],"with":[144],"Dole\u2019s":[145],"charged":[146],"residue":[147],"model.":[148]},"counts_by_year":[{"year":2018,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}