{"id":"https://openalex.org/W1990213570","doi":"https://doi.org/10.1080/07391102.2012.755795","title":"Can tautomerization of the A\u00b7T Watson\u2013Crick base pairviadouble proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis","display_name":"Can tautomerization of the A\u00b7T Watson\u2013Crick base pairviadouble proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis","publication_year":2013,"publication_date":"2013-02-06","ids":{"openalex":"https://openalex.org/W1990213570","doi":"https://doi.org/10.1080/07391102.2012.755795","mag":"1990213570","pmid":"https://pubmed.ncbi.nlm.nih.gov/23383960"},"language":"en","primary_location":{"id":"doi:10.1080/07391102.2012.755795","doi":"https://doi.org/10.1080/07391102.2012.755795","is_oa":false,"landing_page_url":"https://doi.org/10.1080/07391102.2012.755795","pdf_url":null,"source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5065463442","display_name":"Ol\u2019ha O. Brovarets\u2019","orcid":"https://orcid.org/0000-0002-8929-293X","observed_orcids":["https://orcid.org/0000-0002-8929-293X"]},"institutions":[{"id":"https://openalex.org/I149851306","display_name":"National Academy of Sciences of Ukraine","ror":"https://ror.org/00je4t102","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306"]},{"id":"https://openalex.org/I189238007","display_name":"Taras Shevchenko National University of Kyiv","ror":"https://ror.org/02aaqv166","country_code":"UA","type":"education","lineage":["https://openalex.org/I189238007"]},{"id":"https://openalex.org/I68243183","display_name":"Institute of Molecular Biology and Genetics","ror":"https://ror.org/01rqyr540","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306","https://openalex.org/I68243183"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Ol\u2019ha O. Brovarets","raw_affiliation_strings":["a Department of Molecular and Quantum Biophysics , Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine , 150, Zabolotnoho Str., 03680, Kyiv , Ukraine ","Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, 2, Hlushkova Ave., 03127, Kyiv, Ukraine","Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine","Research and Educational Center \"State Key Laboratory of Molecular and Cell Biology\", 150, Zabolotnoho Str., 03680, Kyiv, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"a Department of Molecular and Quantum Biophysics , Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine , 150, Zabolotnoho Str., 03680, Kyiv , Ukraine ","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I68243183"]},{"raw_affiliation_string":"Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, 2, Hlushkova Ave., 03127, Kyiv, Ukraine","institution_ids":["https://openalex.org/I189238007"]},{"raw_affiliation_string":"Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I68243183"]},{"raw_affiliation_string":"Research and Educational Center \"State Key Laboratory of Molecular and Cell Biology\", 150, Zabolotnoho Str., 03680, Kyiv, Ukraine","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046908935","display_name":"Dmytro \u041c. Hovorun","orcid":"https://orcid.org/0000-0002-5579-5520","observed_orcids":["https://orcid.org/0000-0002-5579-5520"]},"institutions":[{"id":"https://openalex.org/I149851306","display_name":"National Academy of Sciences of Ukraine","ror":"https://ror.org/00je4t102","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306"]},{"id":"https://openalex.org/I189238007","display_name":"Taras Shevchenko National University of Kyiv","ror":"https://ror.org/02aaqv166","country_code":"UA","type":"education","lineage":["https://openalex.org/I189238007"]},{"id":"https://openalex.org/I68243183","display_name":"Institute of Molecular Biology and Genetics","ror":"https://ror.org/01rqyr540","country_code":"UA","type":"government","lineage":["https://openalex.org/I149851306","https://openalex.org/I68243183"]}],"countries":["UA"],"is_corresponding":true,"raw_author_name":"Dmytro M. Hovorun","raw_affiliation_strings":["Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine.; Research and Educational Center \u201cState Key Laboratory of Molecular and Cell Biology\u201d, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine.; Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, 2, Hlushkova Ave., 03127, Kyiv, Ukraine","Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, 2, Hlushkova Ave., 03127, Kyiv, Ukraine","Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine","Research and Educational Center \"State Key Laboratory of Molecular and Cell Biology\", 150, Zabolotnoho Str., 03680, Kyiv, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine.; Research and Educational Center \u201cState Key Laboratory of Molecular and Cell Biology\u201d, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine.; Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, 2, Hlushkova Ave., 03127, Kyiv, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I189238007","https://openalex.org/I68243183"]},{"raw_affiliation_string":"Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, 2, Hlushkova Ave., 03127, Kyiv, Ukraine","institution_ids":["https://openalex.org/I189238007"]},{"raw_affiliation_string":"Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150, Zabolotnoho Str., 03680, Kyiv, Ukraine","institution_ids":["https://openalex.org/I149851306","https://openalex.org/I68243183"]},{"raw_affiliation_string":"Research and Educational Center \"State Key Laboratory of Molecular and Cell Biology\", 150, Zabolotnoho Str., 03680, Kyiv, Ukraine","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5046908935"],"corresponding_institution_ids":["https://openalex.org/I149851306","https://openalex.org/I189238007","https://openalex.org/I68243183"],"apc_list":null,"apc_paid":null,"fwci":7.1482,"has_fulltext":false,"cited_by_count":147,"citation_normalized_percentile":{"value":0.98366601,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"32","issue":"1","first_page":"127","last_page":"154"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9199000000953674,"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/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9199000000953674,"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/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.04089999943971634,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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":0.006000000052154064,"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/tautomerism","display_name":"tautomerism","score":0.9089999794960022},{"id":"https://openalex.org/keywords/double-proton-transfer","display_name":"double proton transfer","score":0.9959999918937683},{"id":"https://openalex.org/keywords/point-mutations","display_name":"point mutations","score":0.8610000014305115},{"id":"https://openalex.org/keywords/dna-replication","display_name":"DNA replication","score":0.9330000281333923},{"id":"https://openalex.org/keywords/quantum-theory-of-atoms-in-molecules","display_name":"quantum theory of atoms in molecules","score":0.7960000038146973},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.5759999752044678},{"id":"https://openalex.org/keywords/asynchronous-concerted-mechanism","display_name":"asynchronous concerted mechanism","score":0.5260000228881836},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.7400000095367432},{"id":"https://openalex.org/keywords/protein-nucleic-acid-interactions","display_name":"protein-nucleic acid interactions","score":0.7229999899864197},{"id":"https://openalex.org/keywords/hydrophobic-interface","display_name":"hydrophobic interface","score":0.652999997138977},{"id":"https://openalex.org/keywords/reaction-coordinate","display_name":"reaction coordinate","score":0.6909999847412109}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.9458106756210327},{"id":"https://openalex.org/C84403525","wikidata":"https://www.wikidata.org/wiki/Q1895685","display_name":"Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid","level":4,"score":0.7173506021499634},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5951035618782043},{"id":"https://openalex.org/C185581394","wikidata":"https://www.wikidata.org/wiki/Q145911","display_name":"Base pair","level":3,"score":0.4816502630710602},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4345118999481201},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3751845359802246},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3389163613319397},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3361539840698242},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.26293885707855225},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.21385407447814941},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D004261","descriptor_name":"DNA Replication","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017354","descriptor_name":"Point Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020029","descriptor_name":"Base Pairing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1080/07391102.2012.755795","doi":"https://doi.org/10.1080/07391102.2012.755795","is_oa":false,"landing_page_url":"https://doi.org/10.1080/07391102.2012.755795","pdf_url":null,"source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},{"id":"pmid:23383960","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23383960","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,"listed_in":[],"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 biomolecular structure & dynamics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320325308","display_name":"State Fund for Fundamental Research of Ukraine","ror":"https://ror.org/05k0zzt52"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":161,"referenced_works":["https://openalex.org/W62045266","https://openalex.org/W88123128","https://openalex.org/W149592003","https://openalex.org/W197446290","https://openalex.org/W280694366","https://openalex.org/W410129043","https://openalex.org/W1491876634","https://openalex.org/W1503228972","https://openalex.org/W1508053909","https://openalex.org/W1528130557","https://openalex.org/W1550061415","https://openalex.org/W1556913189","https://openalex.org/W1581152901","https://openalex.org/W1584476217","https://openalex.org/W1597773817","https://openalex.org/W1818403334","https://openalex.org/W1963688013","https://openalex.org/W1964094071","https://openalex.org/W1967594302","https://openalex.org/W1970672281","https://openalex.org/W1970683586","https://openalex.org/W1970847702","https://openalex.org/W1971275758","https://openalex.org/W1973820731","https://openalex.org/W1975755749","https://openalex.org/W1977311703","https://openalex.org/W1977397081","https://openalex.org/W1979395376","https://openalex.org/W1981016192","https://openalex.org/W1981111904","https://openalex.org/W1982132588","https://openalex.org/W1983129879","https://openalex.org/W1987913277","https://openalex.org/W1993077801","https://openalex.org/W1994962922","https://openalex.org/W1995054229","https://openalex.org/W1997340274","https://openalex.org/W1997883260","https://openalex.org/W2001597675","https://openalex.org/W2005423521","https://openalex.org/W2006425769","https://openalex.org/W2008086050","https://openalex.org/W2008873087","https://openalex.org/W2009013836","https://openalex.org/W2009574238","https://openalex.org/W2009681460","https://openalex.org/W2011531325","https://openalex.org/W2014672776","https://openalex.org/W2015314580","https://openalex.org/W2016381405","https://openalex.org/W2016405139","https://openalex.org/W2016530275","https://openalex.org/W2019315225","https://openalex.org/W2020282973","https://openalex.org/W2020374578","https://openalex.org/W2021041466","https://openalex.org/W2022654391","https://openalex.org/W2022889126","https://openalex.org/W2023167098","https://openalex.org/W2023271753","https://openalex.org/W2023699537","https://openalex.org/W2024157831","https://openalex.org/W2029359892","https://openalex.org/W2030092313","https://openalex.org/W2030841140","https://openalex.org/W2031596719","https://openalex.org/W2032498183","https://openalex.org/W2033355921","https://openalex.org/W2036847094","https://openalex.org/W2037673204","https://openalex.org/W2039559098","https://openalex.org/W2040316471","https://openalex.org/W2040966215","https://openalex.org/W2041009088","https://openalex.org/W2041094696","https://openalex.org/W2042029389","https://openalex.org/W2043887021","https://openalex.org/W2046018697","https://openalex.org/W2046114686","https://openalex.org/W2046206063","https://openalex.org/W2049996223","https://openalex.org/W2051740084","https://openalex.org/W2052831849","https://openalex.org/W2053834137","https://openalex.org/W2055715327","https://openalex.org/W2056054687","https://openalex.org/W2056788879","https://openalex.org/W2057032711","https://openalex.org/W2058377433","https://openalex.org/W2058678391","https://openalex.org/W2058848030","https://openalex.org/W2058956145","https://openalex.org/W2060806607","https://openalex.org/W2061235957","https://openalex.org/W2063957631","https://openalex.org/W2067309432","https://openalex.org/W2069006374","https://openalex.org/W2069221268","https://openalex.org/W2069456714","https://openalex.org/W2072993432","https://openalex.org/W2074319606","https://openalex.org/W2075662710","https://openalex.org/W2076865593","https://openalex.org/W2077423161","https://openalex.org/W2079133298","https://openalex.org/W2080610055","https://openalex.org/W2080901540","https://openalex.org/W2083341539","https://openalex.org/W2083365344","https://openalex.org/W2083547109","https://openalex.org/W2084315600","https://openalex.org/W2089109678","https://openalex.org/W2090434591","https://openalex.org/W2093056349","https://openalex.org/W2093061282","https://openalex.org/W2094642658","https://openalex.org/W2095134084","https://openalex.org/W2103522839","https://openalex.org/W2108463221","https://openalex.org/W2109814435","https://openalex.org/W2110251245","https://openalex.org/W2112102322","https://openalex.org/W2120831846","https://openalex.org/W2121093349","https://openalex.org/W2123340845","https://openalex.org/W2123657895","https://openalex.org/W2125297144","https://openalex.org/W2126466006","https://openalex.org/W2134251624","https://openalex.org/W2139916893","https://openalex.org/W2146686098","https://openalex.org/W2148941593","https://openalex.org/W2170474431","https://openalex.org/W2237106471","https://openalex.org/W2263298170","https://openalex.org/W2315116729","https://openalex.org/W2318716890","https://openalex.org/W2322415355","https://openalex.org/W2326203395","https://openalex.org/W2328558714","https://openalex.org/W2331727781","https://openalex.org/W2334188465","https://openalex.org/W2334957993","https://openalex.org/W2346640580","https://openalex.org/W2409872310","https://openalex.org/W2415006373","https://openalex.org/W2480468049","https://openalex.org/W2593637166","https://openalex.org/W2613631650","https://openalex.org/W3004809871","https://openalex.org/W3128215929","https://openalex.org/W4205748319","https://openalex.org/W4206195673","https://openalex.org/W4233978735","https://openalex.org/W4239871462","https://openalex.org/W4241214627","https://openalex.org/W4246959431","https://openalex.org/W4248089275","https://openalex.org/W4255916494","https://openalex.org/W4292078711","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W1986952947","https://openalex.org/W7062814867","https://openalex.org/W2811368821","https://openalex.org/W1978946037","https://openalex.org/W2037673204","https://openalex.org/W2902767173","https://openalex.org/W2066078411","https://openalex.org/W2038126085","https://openalex.org/W2800596653","https://openalex.org/W2091327636"],"abstract_inverted_index":{"Trying":[0],"to":[1,36,94,190,259,350,437],"answer":[2],"the":[3,7,18,23,26,44,62,65,71,83,104,107,115,118,130,136,142,164,168,183,186,203,207,212,215,220,223,241,244,261,268,271,276,282,287,294,297,307,317,321,344,355,359,363,376,385,394,400,413,425,429,432,438,444],"question":[4],"posed":[5],"in":[6,59,79,82,193,270,306,320,327,384],"title,":[8],"we":[9],"have":[10,246,256],"carried":[11],"out":[12],"a":[13,86,95,139,153,198,236,339,448],"detailed":[14],"theoretical":[15,41],"investigation":[16],"of":[17,22,25,51,57,64,98,106,117,160,185,206,222,235,240,267,279,281,296,342,358,362,387,402,412,431,450],"biologically":[19],"important":[20],"mechanism":[21],"tautomerization":[24,63,119,134,187,242,367,430],"A\u00b7T":[27,66,131,224,272,364,433],"Watson-Crick":[28,67,288,434],"DNA":[29,457],"base":[30,68,225,273,291,309,323,347,416,435,441],"pair,":[31],"information":[32],"that":[33,129,191,302,399,428,454],"is":[34,138,163],"hard":[35],"establish":[37],"experimentally.":[38],"By":[39],"combining":[40],"investigations":[42],"at":[43],"MP2":[45],"and":[46,81,110,147,249,264,289],"density":[47],"functional":[48],"theory":[49,53,56],"levels":[50],"QM":[52],"with":[54,85,152,175,202,375,421],"quantum":[55],"atoms":[58],"molecules":[60],"analysis,":[61],"pair":[69,226,310,324,348,436,442],"by":[70],"double":[72],"proton":[73],"transfer":[74],"(DPT)":[75],"was":[76,127,300,391],"comprehensively":[77],"studied":[78],"vacuo":[80],"continuum":[84,174,397],"low":[87],"dielectric":[88],"constant":[89],"(\u03f5":[90,405],"=":[91,177,406],"4)":[92,407],"corresponding":[93],"hydrophobic":[96],"interfaces":[97],"protein-nucleic":[99],"acid":[100],"interactions.":[101],"Based":[102],"on":[103],"sweeps":[105],"electron-topological,":[108],"geometric,":[109],"energetic":[111],"parameters,":[112],"which":[113,228,285,379],"describe":[114],"course":[116,184],"along":[120,167,219,293],"its":[121],"intrinsic":[122],"reaction":[123],"coordinate":[124],"(IRC),":[125],"it":[126,195,299,330,390],"proved":[128],"\u2192":[132,365],"A(\u2217)\u00b7T(\u2217)":[133,345,366,414,439],"through":[135,443],"DPT":[137,269,445],"concerted":[140,199,237],"(i.e.":[141,149],"pathway":[143],"without":[144],"an":[145],"intermediate)":[146],"asynchronous":[148,200,238],"protons":[150],"move":[151],"time":[154],"gap)":[155],"process.":[156],"The":[157,173],"limiting":[158],"stage":[159],"this":[161],"phenomenon":[162],"final":[165],"PT":[166],"N6H\u22efO4":[169],"hydrogen":[170],"bond":[171],"(H-bond).":[172],"\u03f5":[176],"4":[178],"does":[179,368],"not":[180,369],"affect":[181],"qualitatively":[182],"reaction:":[188],"similar":[189],"observed":[192],"vacuo,":[194],"proceeds":[196],"via":[197,243],"process":[201,239],"same":[204],"structure":[205],"transition":[208],"state":[209],"(TS).":[210],"For":[211],"first":[213],"time,":[214],"nine":[216,253],"key":[217,254],"points":[218,255],"IRC":[221,295],"tautomerization,":[227,298],"could":[229],"be":[230,351,447],"considered":[231],"as":[232],"electron-topological":[233],"\"fingerprints\"":[234],"DPT,":[245],"been":[247,257],"identified":[248],"fully":[250],"characterized.":[251],"These":[252,418],"used":[258],"define":[260],"reactant,":[262],"TS,":[263],"product":[265],"regions":[266],"pair.":[274,417],"Considering":[275],"energy":[277,357,373],"dependence":[278],"each":[280,314],"three":[283],"H-bonds,":[284],"stabilize":[286],"L\u00f6wdin's":[290,346,415,440],"pairs,":[292],"found":[301],"all":[303],"these":[304],"H-bonds":[305],"\u0410\u00b7\u0422":[308],"are":[311],"cooperative,":[312],"reinforcing":[313],"other,":[315],"whereas":[316],"C2H\u22efO2":[318],"H-bond":[319],"\u0410(\u2217)\u00b7\u0422(\u2217)":[322],"behaves":[325],"anticooperatively,":[326],"other":[328],"words":[329],"gets":[331],"weakened":[332],"while":[333],"two":[334],"others":[335],"get":[336],"strengthened.":[337],"From":[338],"quantum-mechanical":[340],"point":[341,452],"view,":[343],"appeared":[349],"dynamically":[352],"unstable":[353],"because":[354],"electronic":[356],"back-reaction":[360],"barrier":[361],"exceed":[370],"zero-point":[371],"vibrational":[372,380],"associated":[374],"mode":[377],"for":[378],"frequency":[381],"becomes":[382],"imaginary":[383],"TS":[386],"tautomerization.":[388],"Additionally,":[389],"demonstrated":[392],"using":[393],"conductor-like":[395],"polarizable":[396],"model":[398],"effects":[401],"biomolecular":[403],"environment":[404],"cannot":[408,446],"ensure":[409],"dynamic":[410],"stabilization":[411],"findings,":[419],"together":[420],"data":[422],"available":[423],"from":[424],"literature,":[426],"indicate":[427],"source":[449],"spontaneous":[451],"errors":[453],"occur":[455],"during":[456],"replication.":[458]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":16},{"year":2017,"cited_by_count":13},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":24},{"year":2014,"cited_by_count":22},{"year":2013,"cited_by_count":15}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}