{"id":"https://openalex.org/W4407559645","doi":"https://doi.org/10.69709/molmodc.2025.101003","title":"Unusual Arrangement of Catalytic Loops of the Alcohol Dehydrogenase Enzyme During the Adsorption Process on a Graphitic Carbon Surface","display_name":"Unusual Arrangement of Catalytic Loops of the Alcohol Dehydrogenase Enzyme During the Adsorption Process on a Graphitic Carbon Surface","publication_year":2025,"publication_date":"2025-02-14","ids":{"openalex":"https://openalex.org/W4407559645","doi":"https://doi.org/10.69709/molmodc.2025.101003"},"language":"en","primary_location":{"id":"doi:10.69709/molmodc.2025.101003","doi":"https://doi.org/10.69709/molmodc.2025.101003","is_oa":true,"landing_page_url":"https://doi.org/10.69709/molmodc.2025.101003","pdf_url":"https://scifiniti.com/uploads/articles/202502140854061.pdf","source":{"id":"https://openalex.org/S4404663569","display_name":"Molecular Modeling Connect","issn_l":"3006-9084","issn":["3006-9084","3105-3734"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Modeling Connect","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://scifiniti.com/uploads/articles/202502140854061.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040765540","display_name":"Kholmirzo T. Kholmurodov","orcid":"https://orcid.org/0000-0002-9415-8276","observed_orcids":["https://orcid.org/0000-0002-9415-8276"]},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I32699454","display_name":"Joint Institute for Nuclear Research","ror":"https://ror.org/044yd9t77","country_code":"RU","type":"facility","lineage":["https://openalex.org/I32699454"]},{"id":"https://openalex.org/I4210094364","display_name":"Dubna State University","ror":"https://ror.org/00smn7825","country_code":"RU","type":"education","lineage":["https://openalex.org/I4210094364"]},{"id":"https://openalex.org/I4400009001","display_name":"S. U. Umarov Physical-Technical Institute","ror":"https://ror.org/02004hr86","country_code":"TJ","type":"education","lineage":["https://openalex.org/I200705115","https://openalex.org/I4400009001"]}],"countries":["RU","TJ"],"is_corresponding":true,"raw_author_name":"Kholmirzo T. Kholmurodov","raw_affiliation_strings":["Department of Chemistry, New Technologies and Materials, Dubna State University, 141980 Dubna, Moscow Region, Russia;  (I.A.B.);  (P.P.G.)","Department of Fundamental Nuclear Interactions, Faculty of Physics, Lomonosov Moscow State University, 119991 Moscow, Russia","Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region, Russia;","S.U. Umarov Physical-Technical Institute (PhTI), Aini Ave. 299/1, Dushanbe 734063, Tajikistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, New Technologies and Materials, Dubna State University, 141980 Dubna, Moscow Region, Russia;  (I.A.B.);  (P.P.G.)","institution_ids":["https://openalex.org/I4210094364"]},{"raw_affiliation_string":"Department of Fundamental Nuclear Interactions, Faculty of Physics, Lomonosov Moscow State University, 119991 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region, Russia;","institution_ids":["https://openalex.org/I32699454"]},{"raw_affiliation_string":"S.U. Umarov Physical-Technical Institute (PhTI), Aini Ave. 299/1, Dushanbe 734063, Tajikistan","institution_ids":["https://openalex.org/I4400009001"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116265330","display_name":"Ivan A. Baigunov","orcid":"https://orcid.org/0009-0000-8380-6218","observed_orcids":["https://orcid.org/0009-0000-8380-6218"]},"institutions":[{"id":"https://openalex.org/I4210094364","display_name":"Dubna State University","ror":"https://ror.org/00smn7825","country_code":"RU","type":"education","lineage":["https://openalex.org/I4210094364"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Ivan A. Baigunov","raw_affiliation_strings":["Department of Chemistry, New Technologies and Materials, Dubna State University, 141980 Dubna, Moscow Region, Russia;  (I.A.B.);  (P.P.G.)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, New Technologies and Materials, Dubna State University, 141980 Dubna, Moscow Region, Russia;  (I.A.B.);  (P.P.G.)","institution_ids":["https://openalex.org/I4210094364"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052351535","display_name":"Pavel Gladyshev","orcid":"https://orcid.org/0000-0002-7449-4475","observed_orcids":["https://orcid.org/0000-0002-7449-4475"]},"institutions":[{"id":"https://openalex.org/I4210094364","display_name":"Dubna State University","ror":"https://ror.org/00smn7825","country_code":"RU","type":"education","lineage":["https://openalex.org/I4210094364"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Pavel P. Gladyshev","raw_affiliation_strings":["Department of Chemistry, New Technologies and Materials, Dubna State University, 141980 Dubna, Moscow Region, Russia;  (I.A.B.);  (P.P.G.)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, New Technologies and Materials, Dubna State University, 141980 Dubna, Moscow Region, Russia;  (I.A.B.);  (P.P.G.)","institution_ids":["https://openalex.org/I4210094364"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Mirzoaziz A. Husenzoda","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I3132631111","display_name":"Technological University of Tajikistan","ror":"https://ror.org/00y792711","country_code":"TJ","type":"education","lineage":["https://openalex.org/I3132631111"]},{"id":"https://openalex.org/I4210104687","display_name":"Tajik Technical University named after academic M.S.Osimi","ror":"https://ror.org/01c1kpg39","country_code":"TJ","type":"education","lineage":["https://openalex.org/I4210104687"]}],"countries":["TJ"],"is_corresponding":false,"raw_author_name":"Mirzoaziz A. Husenzoda","raw_affiliation_strings":["Department of Technical Operation of Air Transport, Faculty of Transport and Road Infrastructure, Tajik Technical University, Academicians Radjabov str., 10, Dushanbe 734042, Tajikistan;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Technical Operation of Air Transport, Faculty of Transport and Road Infrastructure, Tajik Technical University, Academicians Radjabov str., 10, Dushanbe 734042, Tajikistan;","institution_ids":["https://openalex.org/I3132631111","https://openalex.org/I4210104687"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078095488","display_name":"Hanan Elhaes","orcid":"https://orcid.org/0000-0002-1234-5431","observed_orcids":["https://orcid.org/0000-0002-1234-5431"]},"institutions":[{"id":"https://openalex.org/I107720978","display_name":"Ain Shams University","ror":"https://ror.org/00cb9w016","country_code":"EG","type":"education","lineage":["https://openalex.org/I107720978"]}],"countries":["EG"],"is_corresponding":false,"raw_author_name":"Hanan G. Elhaes","raw_affiliation_strings":["Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo 11757, Egypt;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo 11757, Egypt;","institution_ids":["https://openalex.org/I107720978"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008925983","display_name":"Medhat Ibrahim","orcid":"https://orcid.org/0000-0002-9698-0837","observed_orcids":["https://orcid.org/0000-0002-9698-0837"]},"institutions":[{"id":"https://openalex.org/I4210131959","display_name":"National Research Centre","ror":"https://ror.org/02n85j827","country_code":"EG","type":"facility","lineage":["https://openalex.org/I4210131959"]}],"countries":["EG"],"is_corresponding":false,"raw_author_name":"Medhat A. Ibrahim","raw_affiliation_strings":["Molecular Modeling and Spectroscopy Laboratory, Centre of Excellence for Advanced Science, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt","Spectroscopy Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Modeling and Spectroscopy Laboratory, Centre of Excellence for Advanced Science, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt","institution_ids":["https://openalex.org/I4210131959"]},{"raw_affiliation_string":"Spectroscopy Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt;","institution_ids":["https://openalex.org/I4210131959"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5040765540"],"corresponding_institution_ids":["https://openalex.org/I19880235","https://openalex.org/I32699454","https://openalex.org/I4210094364","https://openalex.org/I4400009001"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"2","issue":"1","first_page":"1","last_page":"1"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9868000149726868,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9868000149726868,"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/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.00800000037997961,"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/T11162","display_name":"Enzyme Structure and Function","score":0.001500000013038516,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural 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"}}],"keywords":[{"id":"https://openalex.org/keywords/alcohol-dehydrogenase","display_name":"alcohol dehydrogenase","score":1.0},{"id":"https://openalex.org/keywords/nicotinamide-adenine-dinucleotide","display_name":"NAD+","score":0.6169999837875366},{"id":"https://openalex.org/keywords/enzyme-adsorption","display_name":"enzyme adsorption","score":0.8109999895095825},{"id":"https://openalex.org/keywords/graphite-surface","display_name":"graphite surface","score":0.8119999766349792},{"id":"https://openalex.org/keywords/catalytic-loop","display_name":"catalytic loop","score":0.8709999918937683},{"id":"https://openalex.org/keywords/conformational-change","display_name":"conformational change","score":0.6840000152587891},{"id":"https://openalex.org/keywords/active-site-rearrangement","display_name":"active site rearrangement","score":0.7599999904632568},{"id":"https://openalex.org/keywords/enzyme-diffusion","display_name":"enzyme diffusion","score":0.49799999594688416},{"id":"https://openalex.org/keywords/enzyme-kinetics","display_name":"enzyme kinetics","score":0.3479999899864197}],"concepts":[{"id":"https://openalex.org/C75520062","wikidata":"https://www.wikidata.org/wiki/Q15321392","display_name":"NAD+ kinase","level":3,"score":0.7902580499649048},{"id":"https://openalex.org/C197957613","wikidata":"https://www.wikidata.org/wiki/Q407280","display_name":"Cofactor","level":3,"score":0.7459558248519897},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.706517219543457},{"id":"https://openalex.org/C2777344606","wikidata":"https://www.wikidata.org/wiki/Q410754","display_name":"Alcohol dehydrogenase","level":3,"score":0.6683082580566406},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.6413034200668335},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.5331774353981018},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.5218623876571655},{"id":"https://openalex.org/C2777339483","wikidata":"https://www.wikidata.org/wiki/Q647203","display_name":"Conformational change","level":2,"score":0.4755532443523407},{"id":"https://openalex.org/C2776901170","wikidata":"https://www.wikidata.org/wiki/Q12499775","display_name":"Nicotinamide adenine dinucleotide","level":4,"score":0.4609212875366211},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.39278891682624817},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.37743377685546875},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.33763957023620605},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.22880136966705322},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.21950313448905945}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.69709/molmodc.2025.101003","doi":"https://doi.org/10.69709/molmodc.2025.101003","is_oa":true,"landing_page_url":"https://doi.org/10.69709/molmodc.2025.101003","pdf_url":"https://scifiniti.com/uploads/articles/202502140854061.pdf","source":{"id":"https://openalex.org/S4404663569","display_name":"Molecular Modeling Connect","issn_l":"3006-9084","issn":["3006-9084","3105-3734"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Modeling Connect","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.69709/molmodc.2025.101003","doi":"https://doi.org/10.69709/molmodc.2025.101003","is_oa":true,"landing_page_url":"https://doi.org/10.69709/molmodc.2025.101003","pdf_url":"https://scifiniti.com/uploads/articles/202502140854061.pdf","source":{"id":"https://openalex.org/S4404663569","display_name":"Molecular Modeling Connect","issn_l":"3006-9084","issn":["3006-9084","3105-3734"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Modeling Connect","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G6683539724","display_name":null,"funder_award_id":"FEEM-2024-0011","funder_id":"https://openalex.org/F4320327494","funder_display_name":"Ministry of Science and Higher Education of the Russian Federation"}],"funders":[{"id":"https://openalex.org/F4320321116","display_name":"Academy of Scientific Research and Technology","ror":"https://ror.org/02k284p70"},{"id":"https://openalex.org/F4320322189","display_name":"Joint Institute for Nuclear Research","ror":"https://ror.org/044yd9t77"},{"id":"https://openalex.org/F4320324329","display_name":"Ministry of Land, Infrastructure, Transport and Tourism","ror":"https://ror.org/00b0p4j69"},{"id":"https://openalex.org/F4320327494","display_name":"Ministry of Science and Higher Education of the Russian Federation","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4407559645.pdf","grobid_xml":"https://content.openalex.org/works/W4407559645.grobid-xml"},"referenced_works_count":22,"referenced_works":["https://openalex.org/W303947849","https://openalex.org/W1222485500","https://openalex.org/W1986064207","https://openalex.org/W1987856782","https://openalex.org/W2006142523","https://openalex.org/W2029152292","https://openalex.org/W2033220612","https://openalex.org/W2035915884","https://openalex.org/W2039340369","https://openalex.org/W2066801956","https://openalex.org/W2093678326","https://openalex.org/W2096062438","https://openalex.org/W2118233996","https://openalex.org/W2462743508","https://openalex.org/W2886255216","https://openalex.org/W2891791233","https://openalex.org/W2994798624","https://openalex.org/W3027422989","https://openalex.org/W3214370622","https://openalex.org/W4295239458","https://openalex.org/W4387440676","https://openalex.org/W4412502734"],"related_works":["https://openalex.org/W7125710378","https://openalex.org/W4409234977","https://openalex.org/W4414737169","https://openalex.org/W4409187230","https://openalex.org/W4410440297","https://openalex.org/W2028140643","https://openalex.org/W1976836655","https://openalex.org/W2106547977","https://openalex.org/W6921358706","https://openalex.org/W2894358583"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1],"simulations":[2],"(MDs)":[3],"were":[4,65],"conducted":[5],"to":[6,70,107],"investigate":[7],"the":[8,43,46,49,54,57,72,78,98,103,115,128,136,151,157],"alcohol":[9],"dehydrogenase":[10],"(ADH)":[11],"enzyme":[12],"and":[13,53,74,123,140],"its":[14,39],"cofactor,":[15],"nicotinamide":[16],"adenine":[17],"dinucleotide":[18],"(NAD),":[19],"solvated":[20],"in":[21,81,156],"an":[22,82],"aqueous":[23,83],"system":[24],"on":[25,32],"a":[26,160],"graphite-carbon":[27],"surface.":[28,162],"The":[29,85],"study":[30],"focuses":[31],"key":[33],"structural":[34,146],"aspects":[35],"of":[36,45,56,77,88,112,130,154,159],"ADH,":[37],"particularly":[38],"conformational":[40,73],"changes,":[41],"including":[42],"rotation":[44],"catalytic":[47,62,132],"domain,":[48,52],"coenzyme":[50],"binding":[51],"rearrangement":[55],"active":[58],"center":[59],"required":[60],"for":[61,67,92],"activation.":[63],"MDs":[64],"performed":[66],"100":[68],"ns":[69],"track":[71],"rotational":[75],"changes":[76,147],"ADH+NAD":[79,89],"complex":[80,99],"environment.":[84],"diffusion":[86],"process":[87],"was":[90],"observed":[91],"approximately":[93],"50\u201360":[94],"ns,":[95,125],"after":[96],"which":[97],"made":[100],"contact":[101],"with":[102,127,135],"graphite":[104],"surface,":[105,117],"leading":[106],"final":[108],"relaxation.":[109],"Upon":[110],"adsorption":[111],"ADH":[113,155],"onto":[114],"carbon":[116,161],"NAD":[118],"exhibited":[119],"fluctuations":[120],"between":[121],"55":[122],"60":[124],"coinciding":[126],"opening":[129],"two":[131],"loops":[133],"associated":[134],"NAD-binding":[137],"region.":[138],"Experimental":[139],"kinetic":[141],"studies":[142],"suggest":[143],"that":[144],"these":[145],"may":[148],"significantly":[149],"impact":[150],"enzymatic":[152],"activity":[153],"presence":[158]},"counts_by_year":[],"updated_date":"2026-10-27T15:51:10.671819","created_date":"2025-02-14T00:00:00"}