{"id":"https://openalex.org/W4220958761","doi":"https://doi.org/10.3390/sym14040691","title":"Interactions between Artificial Channel Protein, Water Molecules, and Ions Based on Theoretical Approaches","display_name":"Interactions between Artificial Channel Protein, Water Molecules, and Ions Based on Theoretical Approaches","publication_year":2022,"publication_date":"2022-03-27","ids":{"openalex":"https://openalex.org/W4220958761","doi":"https://doi.org/10.3390/sym14040691"},"language":"en","primary_location":{"id":"doi:10.3390/sym14040691","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym14040691","pdf_url":"https://www.mdpi.com/2073-8994/14/4/691/pdf?version=1648455482","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/14/4/691/pdf?version=1648455482","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054679216","display_name":"Kamil Wojtkowiak","orcid":"https://orcid.org/0000-0001-9712-6862"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Kamil Wojtkowiak","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland"],"raw_orcid":"https://orcid.org/0000-0001-9712-6862","affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I219388962"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059871664","display_name":"Aneta Jezierska","orcid":"https://orcid.org/0000-0001-6601-9124"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Aneta Jezierska","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland"],"raw_orcid":"https://orcid.org/0000-0001-6601-9124","affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I219388962"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088189844","display_name":"Jaros\u0142aw J. Panek","orcid":"https://orcid.org/0000-0002-2952-9739"},"institutions":[{"id":"https://openalex.org/I219388962","display_name":"University of Wroc\u0142aw","ror":"https://ror.org/00yae6e25","country_code":"PL","type":"education","lineage":["https://openalex.org/I219388962"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Jaros\u0142aw J. Panek","raw_affiliation_strings":["Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland"],"raw_orcid":"https://orcid.org/0000-0002-2952-9739","affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, University of Wroc\u0142aw, ul. F. Joliot-Curie 14, 50-383 Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I219388962"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5088189844"],"corresponding_institution_ids":["https://openalex.org/I219388962"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":0.3122,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.46981514,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"14","issue":"4","first_page":"691","last_page":"691"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9997000098228455,"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":0.9997000098228455,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9947999715805054,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.994700014591217,"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/chemical-physics","display_name":"Chemical physics","score":0.6567509174346924},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6237556338310242},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.6029521226882935},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5685949921607971},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5483371615409851},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.5480952858924866},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"Interaction energy","score":0.5441204309463501},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.5314978957176208},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.49140894412994385},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4906874895095825},{"id":"https://openalex.org/keywords/non-covalent-interactions","display_name":"Non-covalent interactions","score":0.4840618669986725},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.4619835317134857},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.43207767605781555},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.4237712323665619},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.27608954906463623},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.11790743470191956}],"concepts":[{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.6567509174346924},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6237556338310242},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6029521226882935},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5685949921607971},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5483371615409851},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5480952858924866},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.5441204309463501},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.5314978957176208},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.49140894412994385},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4906874895095825},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.4840618669986725},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.4619835317134857},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.43207767605781555},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4237712323665619},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.27608954906463623},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.11790743470191956},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/sym14040691","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym14040691","pdf_url":"https://www.mdpi.com/2073-8994/14/4/691/pdf?version=1648455482","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:c873d77f0909477bae67f0a0e6a8450e","is_oa":true,"landing_page_url":"https://doaj.org/article/c873d77f0909477bae67f0a0e6a8450e","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry, Vol 14, Iss 4, p 691 (2022)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2073-8994/14/4/691/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/sym14040691","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/sym14040691","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym14040691","pdf_url":"https://www.mdpi.com/2073-8994/14/4/691/pdf?version=1648455482","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6700000166893005,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4220958761.pdf"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W1969169061","https://openalex.org/W1969644422","https://openalex.org/W1971275758","https://openalex.org/W1974312616","https://openalex.org/W1975708211","https://openalex.org/W1976499671","https://openalex.org/W1981111904","https://openalex.org/W1988091937","https://openalex.org/W1988920524","https://openalex.org/W1993077801","https://openalex.org/W1996764049","https://openalex.org/W2015214828","https://openalex.org/W2029667189","https://openalex.org/W2029867653","https://openalex.org/W2030976617","https://openalex.org/W2034374699","https://openalex.org/W2050890227","https://openalex.org/W2063561619","https://openalex.org/W2066381187","https://openalex.org/W2069006374","https://openalex.org/W2078119532","https://openalex.org/W2089962804","https://openalex.org/W2095474273","https://openalex.org/W2112850441","https://openalex.org/W2128142476","https://openalex.org/W2141920771","https://openalex.org/W2148941593","https://openalex.org/W2230728100","https://openalex.org/W2327394219","https://openalex.org/W2329537200","https://openalex.org/W2330409642","https://openalex.org/W2396266812","https://openalex.org/W2404280981","https://openalex.org/W2519539312","https://openalex.org/W2613386458","https://openalex.org/W2731784911","https://openalex.org/W2766237759","https://openalex.org/W2796124297","https://openalex.org/W2898210859","https://openalex.org/W2924493367","https://openalex.org/W2999840604","https://openalex.org/W3011540319","https://openalex.org/W3081133783","https://openalex.org/W3120617366","https://openalex.org/W3125756628","https://openalex.org/W3128474883","https://openalex.org/W3137550543","https://openalex.org/W3166692788","https://openalex.org/W3177828909","https://openalex.org/W3203459683","https://openalex.org/W4251861863","https://openalex.org/W6697676117"],"related_works":["https://openalex.org/W1972123773","https://openalex.org/W4224005762","https://openalex.org/W2531794230","https://openalex.org/W2111893038","https://openalex.org/W2056475634","https://openalex.org/W2083763849","https://openalex.org/W2996825126","https://openalex.org/W2014699194","https://openalex.org/W2162284724","https://openalex.org/W4385213909"],"abstract_inverted_index":{"Contemporary":[0],"techniques":[1],"of":[2,9,13,26,45,52,74,82,94,100,116,132,149,152,177,184],"molecular":[3,67],"modeling":[4],"allow":[5],"for":[6,114,123],"rational":[7],"design":[8],"several":[10],"specific":[11],"classes":[12],"artificial":[14],"proteins.":[15],"Transmembrane":[16],"channels":[17,33],"are":[18],"among":[19],"these":[20,46],"classes.":[21],"A":[22],"recent":[23],"successful":[24],"synthesis":[25],"self-assembling,":[27],"highly":[28],"symmetrical":[29],"12-":[30],"or":[31],"16-helix":[32],"by":[34],"David":[35],"Baker\u2019s":[36],"group":[37],"prompted":[38],"us":[39],"to":[40],"study":[41],"interactions":[42,85,124],"between":[43,137],"one":[44],"proteins,":[47],"TMHC6,":[48],"and":[49,57,102,108,128,141,189],"low-molecular-weight":[50],"components":[51],"the":[53,75,83,119,133,138,146,150,153,159,164,172,178,185],"environment:":[54],"water":[55,126],"molecules":[56,111,127],"ions.":[58,129],"To":[59],"examine":[60],"protein":[61],"stability":[62],"in":[63,110,171],"a":[64,168,182],"polar":[65],"environment,":[66],"dynamics":[68],"(MD)":[69],"with":[70,92,125],"classical":[71],"force":[72,98],"fields":[73],"AMBER":[76],"family":[77],"was":[78],"employed.":[79],"Further":[80],"characteristics":[81],"chosen":[84],"were":[86],"obtained":[87],"using":[88],"interaction":[89,134],"energy":[90,135,156],"calculations":[91],"usage":[93],"partially":[95],"polarizable":[96],"GFN-FF":[97],"field":[99,144],"Spicher":[101],"Grimme,":[103],"symmetry-adapted":[104],"perturbation":[105],"theory":[106,180],"(SAPT)":[107],"atoms":[109],"(AIM)":[112],"approaches":[113],"models":[115],"residues":[117],"from":[118],"channel":[120],"entry,":[121],"crucial":[122],"The":[130,155],"comparison":[131],"values":[136],"gas":[139],"phase":[140],"solvent":[142],"reaction":[143],"gives":[145],"quantitative":[147],"estimation":[148],"strength":[151],"interactions.":[154,192],"decomposition":[157],"via":[158],"SAPT":[160],"method":[161],"showed":[162],"that":[163],"electrostatics":[165],"forces":[166],"play":[167],"dominant":[169],"role":[170],"substructure":[173],"stabilization.":[174],"An":[175],"application":[176],"AIM":[179],"enabled":[181],"description":[183],"intermolecular":[186],"hydrogen":[187],"bonds":[188],"other":[190],"noncovalent":[191]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}