{"id":"https://openalex.org/W2902980859","doi":"https://doi.org/10.1021/acs.jcim.8b00593","title":"MD Simulations on the Transport Behaviors of Mixed Na<sup>+</sup> and Li<sup>+</sup> in a Transmembrane Cyclic Peptide Nanotube under an Electric Field","display_name":"MD Simulations on the Transport Behaviors of Mixed Na<sup>+</sup> and Li<sup>+</sup> in a Transmembrane Cyclic Peptide Nanotube under an Electric Field","publication_year":2018,"publication_date":"2018-11-26","ids":{"openalex":"https://openalex.org/W2902980859","doi":"https://doi.org/10.1021/acs.jcim.8b00593","mag":"2902980859","pmid":"https://pubmed.ncbi.nlm.nih.gov/30474974"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00593","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00593","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"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/A5100384149","display_name":"Lingling Zhang","orcid":"https://orcid.org/0000-0002-6272-7171"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lingling Zhang","raw_affiliation_strings":["College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China","College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China","institution_ids":["https://openalex.org/I3923682"]},{"raw_affiliation_string":"College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People's Republic of China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102844463","display_name":"Jianfen Fan","orcid":"https://orcid.org/0000-0003-4974-4978"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jianfen Fan","raw_affiliation_strings":["College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China","College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People's Republic of China"],"raw_orcid":"https://orcid.org/0000-0003-4974-4978","affiliations":[{"raw_affiliation_string":"College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China","institution_ids":["https://openalex.org/I3923682"]},{"raw_affiliation_string":"College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People's Republic of China","institution_ids":["https://openalex.org/I3923682"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082486017","display_name":"Mengnan Qu","orcid":"https://orcid.org/0000-0001-9052-2862"},"institutions":[{"id":"https://openalex.org/I3923682","display_name":"Soochow University","ror":"https://ror.org/05t8y2r12","country_code":"CN","type":"education","lineage":["https://openalex.org/I3923682"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengnan Qu","raw_affiliation_strings":["College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China","College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China","institution_ids":["https://openalex.org/I3923682"]},{"raw_affiliation_string":"College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, People's Republic of China","institution_ids":["https://openalex.org/I3923682"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5102844463"],"corresponding_institution_ids":["https://openalex.org/I3923682"],"apc_list":null,"apc_paid":null,"fwci":0.3978,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.58388256,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"59","issue":"1","first_page":"170","last_page":"180"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2502","display_name":"Biomaterials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2502","display_name":"Biomaterials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10207","display_name":"Advanced biosensing and bioanalysis techniques","score":0.9966999888420105,"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/T11582","display_name":"Nanopore and Nanochannel Transport Studies","score":0.9955999851226807,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/nanotube","display_name":"Nanotube","score":0.6440635323524475},{"id":"https://openalex.org/keywords/electric-field","display_name":"Electric field","score":0.5814193487167358},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5063008069992065},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.5036658644676208},{"id":"https://openalex.org/keywords/cyclic-peptide","display_name":"Cyclic peptide","score":0.41621142625808716},{"id":"https://openalex.org/keywords/transmembrane-protein","display_name":"Transmembrane protein","score":0.4104098677635193},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3893052637577057},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3850257396697998},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3481043577194214},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.344635546207428},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3208047151565552},{"id":"https://openalex.org/keywords/carbon-nanotube","display_name":"Carbon nanotube","score":0.2522358000278473},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance","display_name":"Nuclear magnetic resonance","score":0.20548483729362488},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08784171938896179},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.08229687809944153},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.06957125663757324}],"concepts":[{"id":"https://openalex.org/C2777619693","wikidata":"https://www.wikidata.org/wiki/Q539430","display_name":"Nanotube","level":3,"score":0.6440635323524475},{"id":"https://openalex.org/C60799052","wikidata":"https://www.wikidata.org/wiki/Q46221","display_name":"Electric field","level":2,"score":0.5814193487167358},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5063008069992065},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.5036658644676208},{"id":"https://openalex.org/C60984968","wikidata":"https://www.wikidata.org/wiki/Q389172","display_name":"Cyclic peptide","level":3,"score":0.41621142625808716},{"id":"https://openalex.org/C24530287","wikidata":"https://www.wikidata.org/wiki/Q424204","display_name":"Transmembrane protein","level":3,"score":0.4104098677635193},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3893052637577057},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3850257396697998},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3481043577194214},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.344635546207428},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3208047151565552},{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.2522358000278473},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.20548483729362488},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08784171938896179},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.08229687809944153},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.06957125663757324},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D004574","descriptor_name":"Electromagnetic Fields","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004574","descriptor_name":"Electromagnetic Fields","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004574","descriptor_name":"Electromagnetic Fields","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008094","descriptor_name":"Lithium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008094","descriptor_name":"Lithium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008094","descriptor_name":"Lithium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012964","descriptor_name":"Sodium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012964","descriptor_name":"Sodium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012964","descriptor_name":"Sodium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045333","descriptor_name":"Nanotubes, Peptide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045333","descriptor_name":"Nanotubes, Peptide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045333","descriptor_name":"Nanotubes, Peptide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00593","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00593","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30474974","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30474974","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":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.6200000047683716,"display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G6734758106","display_name":null,"funder_award_id":"2012CBB25803","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"}],"funders":[{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320327518","display_name":"Priority Academic Program Development of Jiangsu Higher Education Institutions","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1963673259","https://openalex.org/W1967314597","https://openalex.org/W1968280450","https://openalex.org/W1968302011","https://openalex.org/W1972758026","https://openalex.org/W1975866642","https://openalex.org/W1976499671","https://openalex.org/W1979962466","https://openalex.org/W1988031829","https://openalex.org/W1988905835","https://openalex.org/W1996743976","https://openalex.org/W2000281479","https://openalex.org/W2003019126","https://openalex.org/W2012766545","https://openalex.org/W2013579398","https://openalex.org/W2014229845","https://openalex.org/W2014574246","https://openalex.org/W2025235706","https://openalex.org/W2027408247","https://openalex.org/W2029667189","https://openalex.org/W2031674868","https://openalex.org/W2031793372","https://openalex.org/W2040088604","https://openalex.org/W2042821667","https://openalex.org/W2044469051","https://openalex.org/W2054495665","https://openalex.org/W2057220321","https://openalex.org/W2057883075","https://openalex.org/W2058064833","https://openalex.org/W2058803865","https://openalex.org/W2059906178","https://openalex.org/W2060270263","https://openalex.org/W2063550922","https://openalex.org/W2066476716","https://openalex.org/W2067174909","https://openalex.org/W2075629744","https://openalex.org/W2083164919","https://openalex.org/W2085340723","https://openalex.org/W2106140689","https://openalex.org/W2114551208","https://openalex.org/W2142429307","https://openalex.org/W2150981663","https://openalex.org/W2157317854","https://openalex.org/W2162166182","https://openalex.org/W2163539476","https://openalex.org/W2166323008","https://openalex.org/W2334987762","https://openalex.org/W2379109432","https://openalex.org/W2414590727","https://openalex.org/W2580371295","https://openalex.org/W2763573001","https://openalex.org/W2809148052","https://openalex.org/W3098939854"],"related_works":["https://openalex.org/W1976463158","https://openalex.org/W2589939877","https://openalex.org/W2081553665","https://openalex.org/W2892113376","https://openalex.org/W2030585732","https://openalex.org/W3012180934","https://openalex.org/W2078683866","https://openalex.org/W2063421454","https://openalex.org/W2088029223","https://openalex.org/W3209239669"],"abstract_inverted_index":{"Due":[0],"to":[1,48,80,144],"its":[2],"inherently":[3],"stronger":[4,39,87],"hydration,":[5],"Li+":[6,108],"faces":[7],"a":[8,31,81,112],"higher":[9],"dehydration":[10],"energy":[11],"than":[12,40],"Na+":[13,45,100],"at":[14],"the":[15,18,28,51,67,73,118,124,129,136],"entrance":[16],"of":[17,75,89,92,132],"8\u00d7(WL)4/POPE-CPNT.":[19],"Present":[20],"MD":[21],"simulations":[22],"show":[23],"that":[24],"it":[25,139],"can":[26],"enter":[27],"channel":[29,141],"from":[30],"NaCl/LiCl":[32],"solution":[33],"only":[34],"under":[35],"an":[36,96,104],"electric":[37,98,119],"field":[38,120],"0.3":[41],"V":[42],"nm\u20131,":[43],"while":[44,107],"is":[46,54,95],"easier":[47],"move":[49],"into":[50],"channel,":[52],"which":[53],"well":[55],"elucidated":[56],"by":[57],"two":[58,133],"cations\u2019":[59,125],"PMF":[60],"profiles.":[61],"The":[62,115],"cation-Ow":[63],"radial":[64],"distribution":[65],"functions,":[66],"electrostatic":[68],"interactions":[69],"with":[70],"water,":[71],"and":[72,86],"orientations":[74],"neighboring":[76],"water":[77,142],"all":[78],"refer":[79],"more":[82],"compact":[83],"solvation":[84],"structure":[85],"hydration":[88],"Li+.":[90],"Regardless":[91],"whether":[93],"there":[94],"external":[97],"field,":[99],"mainly":[101],"appears":[102],"in":[103,111,117,135],"\u03b1-plane":[105],"zone,":[106],"does":[109],"so":[110],"midplane":[113],"region.":[114],"increase":[116],"strength":[121],"significantly":[122],"accelerates":[123],"axial":[126],"diffusions,":[127],"shortening":[128],"residence":[130],"times":[131],"cations":[134],"channel.":[137],"Furthermore,":[138],"makes":[140],"tend":[143],"take":[145],"positive":[146],"dipole":[147],"states.":[148]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}