{"id":"https://openalex.org/W2466124122","doi":"https://doi.org/10.1021/acs.jcim.6b00075","title":"Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine","display_name":"Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine","publication_year":2016,"publication_date":"2016-07-05","ids":{"openalex":"https://openalex.org/W2466124122","doi":"https://doi.org/10.1021/acs.jcim.6b00075","mag":"2466124122","pmid":"https://pubmed.ncbi.nlm.nih.gov/27380316"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00075","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00075","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/A5089105659","display_name":"Markus O. Zimmermann","orcid":"https://orcid.org/0000-0001-6115-8248"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Markus O. Zimmermann","raw_affiliation_strings":["Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007510357","display_name":"Andreas Lange","orcid":"https://orcid.org/0000-0003-3871-1986"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Lange","raw_affiliation_strings":["Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073433096","display_name":"Stefan Zahn","orcid":"https://orcid.org/0000-0002-4858-0687"},"institutions":[{"id":"https://openalex.org/I200763008","display_name":"Justus-Liebig-Universit\u00e4t Gie\u00dfen","ror":"https://ror.org/033eqas34","country_code":"DE","type":"education","lineage":["https://openalex.org/I200763008"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Stefan Zahn","raw_affiliation_strings":["Physikalisch-Chemisches\rInstitut, Justus-Liebig-Universit\u00e4t Gie\u00dfen, Heinrich-Buff-Ring\r17, 35392 Gie\u00dfen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Physikalisch-Chemisches\rInstitut, Justus-Liebig-Universit\u00e4t Gie\u00dfen, Heinrich-Buff-Ring\r17, 35392 Gie\u00dfen, Germany","institution_ids":["https://openalex.org/I200763008"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018032298","display_name":"Thomas E. Exner","orcid":"https://orcid.org/0000-0002-1849-5246"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas E. Exner","raw_affiliation_strings":["Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086525697","display_name":"Frank M. Boeckler","orcid":"https://orcid.org/0000-0001-8738-6716"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Frank M. Boeckler","raw_affiliation_strings":["Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Bioinformatics T\u00fcbingen (ZBIT), Eberhard Karls Universit\u00e4t T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]},{"raw_affiliation_string":"Laboratory\rfor Molecular Design and Pharmaceutical Biophysics, Department of\rPharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard-Karls-University T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5086525697"],"corresponding_institution_ids":["https://openalex.org/I8087733"],"apc_list":null,"apc_paid":null,"fwci":4.6706,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.94730914,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"56","issue":"7","first_page":"1373","last_page":"1383"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T11881","display_name":"Crystallization and Solubility Studies","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/asparagine","display_name":"Asparagine","score":0.7078681588172913},{"id":"https://openalex.org/keywords/halogen","display_name":"Halogen","score":0.6886279582977295},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6197985410690308},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.6102626919746399},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.5422561764717102},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5177913904190063},{"id":"https://openalex.org/keywords/non-covalent-interactions","display_name":"Non-covalent interactions","score":0.4351498782634735},{"id":"https://openalex.org/keywords/glutamine","display_name":"Glutamine","score":0.41250383853912354},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3352702856063843},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.32700371742248535},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2565115690231323},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.23729604482650757},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.16126692295074463},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16010358929634094},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1318284571170807}],"concepts":[{"id":"https://openalex.org/C2775895851","wikidata":"https://www.wikidata.org/wiki/Q185906","display_name":"Asparagine","level":3,"score":0.7078681588172913},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.6886279582977295},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6197985410690308},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.6102626919746399},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.5422561764717102},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5177913904190063},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.4351498782634735},{"id":"https://openalex.org/C2779349466","wikidata":"https://www.wikidata.org/wiki/Q181619","display_name":"Glutamine","level":3,"score":0.41250383853912354},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3352702856063843},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.32700371742248535},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2565115690231323},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.23729604482650757},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.16126692295074463},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16010358929634094},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1318284571170807},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001224","descriptor_name":"Aspartic Acid","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001224","descriptor_name":"Aspartic Acid","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001224","descriptor_name":"Aspartic Acid","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005973","descriptor_name":"Glutamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005973","descriptor_name":"Glutamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005973","descriptor_name":"Glutamine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018698","descriptor_name":"Glutamic Acid","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018698","descriptor_name":"Glutamic Acid","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018698","descriptor_name":"Glutamic Acid","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00075","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00075","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:27380316","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27380316","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/7","score":0.75,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G3514769009","display_name":null,"funder_award_id":"ZA 606/4-1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321990","display_name":"Ministerium f\u00fcr Wissenschaft, Forschung und Kunst Baden-W\u00fcrttemberg","ror":"https://ror.org/01hc18p32"},{"id":"https://openalex.org/F4320338080","display_name":"European Social Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1548914255","https://openalex.org/W1827782944","https://openalex.org/W1966041739","https://openalex.org/W1979206729","https://openalex.org/W1982346259","https://openalex.org/W1988091937","https://openalex.org/W1989224265","https://openalex.org/W1989333060","https://openalex.org/W1993077801","https://openalex.org/W1993289010","https://openalex.org/W1993311612","https://openalex.org/W2001008758","https://openalex.org/W2016373164","https://openalex.org/W2016800344","https://openalex.org/W2018851047","https://openalex.org/W2027392184","https://openalex.org/W2028022118","https://openalex.org/W2030687437","https://openalex.org/W2037650802","https://openalex.org/W2043578603","https://openalex.org/W2044591029","https://openalex.org/W2054975178","https://openalex.org/W2055230539","https://openalex.org/W2055563809","https://openalex.org/W2058210956","https://openalex.org/W2059107251","https://openalex.org/W2063831812","https://openalex.org/W2064142965","https://openalex.org/W2068589029","https://openalex.org/W2069006374","https://openalex.org/W2072398524","https://openalex.org/W2075203410","https://openalex.org/W2082037815","https://openalex.org/W2082719796","https://openalex.org/W2083752746","https://openalex.org/W2086957099","https://openalex.org/W2094742663","https://openalex.org/W2099866342","https://openalex.org/W2125054186","https://openalex.org/W2144015247","https://openalex.org/W2148941593","https://openalex.org/W2155354848","https://openalex.org/W2159356452","https://openalex.org/W2160425716","https://openalex.org/W2161205137","https://openalex.org/W2166344128","https://openalex.org/W2167693204","https://openalex.org/W2190186751","https://openalex.org/W2323190074","https://openalex.org/W2335462654","https://openalex.org/W2464571536","https://openalex.org/W2978016879","https://openalex.org/W4240035468","https://openalex.org/W4242255602","https://openalex.org/W4246198245"],"related_works":["https://openalex.org/W2374232366","https://openalex.org/W1533598637","https://openalex.org/W3176317447","https://openalex.org/W2783201301","https://openalex.org/W2967582727","https://openalex.org/W2431577519","https://openalex.org/W3123453024","https://openalex.org/W2613121588","https://openalex.org/W3214722919","https://openalex.org/W2395903329"],"abstract_inverted_index":{"Using":[0],"halogen-specific":[1],"Connolly":[2],"type":[3,11],"molecular":[4],"surfaces,":[5],"we":[6,116,139],"herein":[7],"invented":[8],"a":[9,64,68,97],"new":[10],"of":[12,20,26,39,57,61,72,84,100,121,129,137],"surface-based":[13],"interaction":[14,70,112],"analysis":[15,95],"employed":[16],"for":[17,90],"the":[18,40,50,58,73,81,85,91,110,122,127],"study":[19],"halogen":[21],"bonding":[22],"toward":[23],"model":[24],"systems":[25],"biologically":[27],"relevant":[28],"carboxylates":[29],"(ASP/GLU)":[30],"and":[31,36],"carboxamides":[32],"(ASN/GLN).":[33],"Database":[34],"mining":[35],"statistical":[37],"assessment":[38],"PDB":[41],"revealed":[42],"that":[43],"such":[44],"interactions":[45],"are":[46],"widely":[47],"underrepresented":[48,148],"at":[49],"moment.":[51],"We":[52],"observed":[53],"important":[54,89],"distance-dependent":[55],"adaptions":[56],"binding":[59,135],"modes":[60],"halobenzenes":[62],"from":[63],"preferential":[65],"oxygen-directed":[66],"to":[67,80,141],"bifurcated":[69],"geometry":[71],"carboxylate.":[74],"In":[75],"addition,":[76],"halogen\u00b7\u00b7\u00b7\u03c0":[77],"contacts":[78],"perpendicular":[79],"nitrogen":[82],"atom":[83],"carboxamide":[86],"become":[87],"increasingly":[88],"lighter":[92],"halogens.":[93],"Our":[94],"on":[96],"MP2/TZVPP":[98],"level":[99],"theory":[101],"is":[102],"backed":[103],"by":[104],"CCSD(T)/CBS":[105],"reference":[106],"calculations.":[107],"To":[108],"put":[109],"vast":[111],"energies":[113],"into":[114],"perspective,":[115],"also":[117],"performed":[118],"COSMO-RS":[119],"calculations":[120],"solvation":[123],"free":[124],"energy.":[125],"Facilitating":[126],"visualization":[128],"our":[130],"results":[131],"mapped":[132],"onto":[133],"any":[134],"site":[136],"choice,":[138],"aim":[140],"inspire":[142],"more":[143],"design":[144],"studies":[145],"showcasing":[146],"these":[147],"interactions.":[149]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}