{"id":"https://openalex.org/W4409414698","doi":"https://doi.org/10.1021/acs.jcim.5c00124","title":"Three-Dimensional CH/\u03c0 and CH/N Interactions from Quantum-Mechanical and Database Analyses","display_name":"Three-Dimensional CH/\u03c0 and CH/N Interactions from Quantum-Mechanical and Database Analyses","publication_year":2025,"publication_date":"2025-04-14","ids":{"openalex":"https://openalex.org/W4409414698","doi":"https://doi.org/10.1021/acs.jcim.5c00124","pmid":"https://pubmed.ncbi.nlm.nih.gov/40227916"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00124","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00124","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.5c00124","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007134315","display_name":"Daichi Hayakawa","orcid":"https://orcid.org/0000-0003-1942-2492"},"institutions":[{"id":"https://openalex.org/I119182057","display_name":"Showa University","ror":"https://ror.org/04mzk4q39","country_code":"JP","type":"education","lineage":["https://openalex.org/I119182057"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Daichi Hayakawa","raw_affiliation_strings":["Division of Biophysical Chemistry, Department of Pharmaceutical Sciences, Graduate School of Pharmacy, Showa University, 1-5-8, Hatanodai, Shinagawa-ku, Tokyo, 142-8555, Japan"],"affiliations":[{"raw_affiliation_string":"Division of Biophysical Chemistry, Department of Pharmaceutical Sciences, Graduate School of Pharmacy, Showa University, 1-5-8, Hatanodai, Shinagawa-ku, Tokyo, 142-8555, Japan","institution_ids":["https://openalex.org/I119182057"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110590426","display_name":"Hiroaki Gouda","orcid":null},"institutions":[{"id":"https://openalex.org/I119182057","display_name":"Showa University","ror":"https://ror.org/04mzk4q39","country_code":"JP","type":"education","lineage":["https://openalex.org/I119182057"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroaki Gouda","raw_affiliation_strings":["Division of Biophysical Chemistry, Department of Pharmaceutical Sciences, Graduate School of Pharmacy, Showa University, 1-5-8, Hatanodai, Shinagawa-ku, Tokyo, 142-8555, Japan"],"affiliations":[{"raw_affiliation_string":"Division of Biophysical Chemistry, Department of Pharmaceutical Sciences, Graduate School of Pharmacy, Showa University, 1-5-8, Hatanodai, Shinagawa-ku, Tokyo, 142-8555, Japan","institution_ids":["https://openalex.org/I119182057"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5007134315"],"corresponding_institution_ids":["https://openalex.org/I119182057"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.07063332,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"8","first_page":"4116","last_page":"4127"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9991999864578247,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9976999759674072,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5038418173789978},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.40783125162124634},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3672904670238495},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3608657717704773},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.35849276185035706},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.15637937188148499}],"concepts":[{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5038418173789978},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.40783125162124634},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3672904670238495},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3608657717704773},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.35849276185035706},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15637937188148499}],"mesh":[{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"D008958","descriptor_name":"Models, Molecular","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009584","descriptor_name":"Nitrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009584","descriptor_name":"Nitrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009584","descriptor_name":"Nitrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009584","descriptor_name":"Nitrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00124","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00124","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40227916","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40227916","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":{"id":"doi:10.1021/acs.jcim.5c00124","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00124","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3730747636","display_name":null,"funder_award_id":"JP24K15167","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"}],"funders":[{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W599526589","https://openalex.org/W1533988144","https://openalex.org/W1575925050","https://openalex.org/W1583716448","https://openalex.org/W1966041739","https://openalex.org/W1974732853","https://openalex.org/W1975058685","https://openalex.org/W1976396917","https://openalex.org/W1978316605","https://openalex.org/W1983271674","https://openalex.org/W1990886938","https://openalex.org/W1993289010","https://openalex.org/W1994921798","https://openalex.org/W1999335455","https://openalex.org/W2004025836","https://openalex.org/W2007664563","https://openalex.org/W2009213936","https://openalex.org/W2011453365","https://openalex.org/W2017702218","https://openalex.org/W2018990854","https://openalex.org/W2020183937","https://openalex.org/W2020907391","https://openalex.org/W2026610312","https://openalex.org/W2029667189","https://openalex.org/W2034073732","https://openalex.org/W2041933909","https://openalex.org/W2042355896","https://openalex.org/W2043956500","https://openalex.org/W2049663171","https://openalex.org/W2054897769","https://openalex.org/W2057283458","https://openalex.org/W2059249958","https://openalex.org/W2061195966","https://openalex.org/W2063060349","https://openalex.org/W2065391920","https://openalex.org/W2075962697","https://openalex.org/W2077416151","https://openalex.org/W2080653934","https://openalex.org/W2082676846","https://openalex.org/W2083044867","https://openalex.org/W2107027661","https://openalex.org/W2118374097","https://openalex.org/W2148941593","https://openalex.org/W2149658883","https://openalex.org/W2150697053","https://openalex.org/W2154788750","https://openalex.org/W2159081899","https://openalex.org/W2313586890","https://openalex.org/W2327019791","https://openalex.org/W2333627043","https://openalex.org/W2755181646","https://openalex.org/W2996825126","https://openalex.org/W3010633148","https://openalex.org/W3171579200","https://openalex.org/W3212225736","https://openalex.org/W4205576568","https://openalex.org/W4385264637","https://openalex.org/W4400667347","https://openalex.org/W4403867070"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2935759653","https://openalex.org/W2078814861","https://openalex.org/W2527526854"],"abstract_inverted_index":{"Quantum":[0],"mechanical":[1],"(QM)-level":[2],"molecular":[3],"interaction":[4],"fields":[5],"(MIFs)":[6],"are":[7,82],"three-dimensional":[8,41],"potential":[9],"maps":[10],"that":[11,78],"describe":[12],"the":[13,33,40,56,79],"intermolecular":[14],"interactions":[15,47,89],"surrounding":[16],"a":[17],"target":[18],"molecule,":[19],"derived":[20],"through":[21],"QM":[22],"calculations.":[23],"This":[24],"study":[25],"employs":[26],"QM-level":[27],"MIFs":[28],"(MIFs(QM))":[29],"and":[30,45,58,66,76,87],"analyses":[31],"of":[32,43,60,74],"Cambridge":[34],"Structural":[35],"Database":[36],"(CSD)":[37],"to":[38],"uncover":[39],"characteristics":[42],"CH/\u03c0":[44,65,86],"CH/N":[46,67,88],"in":[48,90],"typical":[49],"nitrogen-containing":[50],"heterocyclic":[51],"compounds.":[52],"Our":[53],"findings":[54],"confirm":[55],"reliability":[57],"applicability":[59],"MIF(QM)":[61],"calculations":[62],"for":[63,84],"analyzing":[64],"interactions.":[68],"Additionally,":[69],"we":[70],"propose":[71],"approximation":[72],"functions":[73],"MIFs(QM)":[75],"demonstrate":[77],"resulting":[80],"MIFs(func)":[81],"effective":[83],"studying":[85],"protein/ligand":[91],"systems.":[92]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
