{"id":"https://openalex.org/W2028491786","doi":"https://doi.org/10.1021/ci500559b","title":"Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces","display_name":"Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces","publication_year":2014,"publication_date":"2014-11-24","ids":{"openalex":"https://openalex.org/W2028491786","doi":"https://doi.org/10.1021/ci500559b","mag":"2028491786","pmid":"https://pubmed.ncbi.nlm.nih.gov/25420075"},"language":"en","primary_location":{"id":"doi:10.1021/ci500559b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500559b","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/A5076939817","display_name":"Ann\u2012Beth N\u00f8rholm","orcid":null},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]},{"id":"https://openalex.org/I92869138","display_name":"BOKU University","ror":"https://ror.org/057ff4y42","country_code":"AT","type":"education","lineage":["https://openalex.org/I92869138"]}],"countries":["AT","DK"],"is_corresponding":true,"raw_author_name":"Ann-Beth N\u00f8rholm","raw_affiliation_strings":["Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","Institute\rof Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Muthgasse 18, A-1190 Vienna, Austria"],"affiliations":[{"raw_affiliation_string":"Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]},{"raw_affiliation_string":"Institute\rof Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Muthgasse 18, A-1190 Vienna, Austria","institution_ids":["https://openalex.org/I92869138"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089527515","display_name":"Pierre Francotte","orcid":"https://orcid.org/0000-0001-9252-7798"},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Pierre Francotte","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Center for Interdisciplinary Research on Medicines\r(CIRM), University of Liege, Avenue de l\u2019H\u00f4pital,\r1, B36, B-4000 Li\u00e8ge, Belgium"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Center for Interdisciplinary Research on Medicines\r(CIRM), University of Liege, Avenue de l\u2019H\u00f4pital,\r1, B36, B-4000 Li\u00e8ge, Belgium","institution_ids":["https://openalex.org/I157674565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010472156","display_name":"Eric Goffin","orcid":"https://orcid.org/0000-0002-3868-9494"},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Eric Goffin","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Center for Interdisciplinary Research on Medicines\r(CIRM), University of Liege, Avenue de l\u2019H\u00f4pital,\r1, B36, B-4000 Li\u00e8ge, Belgium"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Center for Interdisciplinary Research on Medicines\r(CIRM), University of Liege, Avenue de l\u2019H\u00f4pital,\r1, B36, B-4000 Li\u00e8ge, Belgium","institution_ids":["https://openalex.org/I157674565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070944439","display_name":"Iuliana Botez","orcid":"https://orcid.org/0000-0002-3243-6322"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Iuliana Botez","raw_affiliation_strings":["P\u00f4le\rd\u2019Expertise Chimie-Chimie M\u00e9dicinale, Institut de Recherches Servier, 129 Chemin de Ronde, F-78290 Croissy-sur-Seine, France"],"affiliations":[{"raw_affiliation_string":"P\u00f4le\rd\u2019Expertise Chimie-Chimie M\u00e9dicinale, Institut de Recherches Servier, 129 Chemin de Ronde, F-78290 Croissy-sur-Seine, France","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000301040","display_name":"Laurence Danober","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Laurence Danober","raw_affiliation_strings":["P\u00f4le\rd\u2019Innovation Th\u00e9rapeutique en Neuropsychiatrie, Institut de Recherches Servier, 129 Chemin de Ronde, F-78290 Croissy-sur-Seine, France"],"affiliations":[{"raw_affiliation_string":"P\u00f4le\rd\u2019Innovation Th\u00e9rapeutique en Neuropsychiatrie, Institut de Recherches Servier, 129 Chemin de Ronde, F-78290 Croissy-sur-Seine, France","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064951739","display_name":"Pierre Lestage","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Pierre Lestage","raw_affiliation_strings":["P\u00f4le\rd\u2019Innovation Th\u00e9rapeutique en Neuropsychiatrie, Institut de Recherches Servier, 129 Chemin de Ronde, F-78290 Croissy-sur-Seine, France"],"affiliations":[{"raw_affiliation_string":"P\u00f4le\rd\u2019Innovation Th\u00e9rapeutique en Neuropsychiatrie, Institut de Recherches Servier, 129 Chemin de Ronde, F-78290 Croissy-sur-Seine, France","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087763748","display_name":"Bernard Pirotte","orcid":"https://orcid.org/0000-0001-8251-8257"},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Bernard Pirotte","raw_affiliation_strings":["Department\rof Medicinal Chemistry, Center for Interdisciplinary Research on Medicines\r(CIRM), University of Liege, Avenue de l\u2019H\u00f4pital,\r1, B36, B-4000 Li\u00e8ge, Belgium"],"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, Center for Interdisciplinary Research on Medicines\r(CIRM), University of Liege, Avenue de l\u2019H\u00f4pital,\r1, B36, B-4000 Li\u00e8ge, Belgium","institution_ids":["https://openalex.org/I157674565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031606835","display_name":"J.S. Kastrup","orcid":"https://orcid.org/0000-0003-2654-1510"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Jette S. Kastrup","raw_affiliation_strings":["Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","Department#R#of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark"],"affiliations":[{"raw_affiliation_string":"Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]},{"raw_affiliation_string":"Department#R#of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002139604","display_name":"Lars Olsen","orcid":"https://orcid.org/0000-0002-7607-7130"},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Lars Olsen","raw_affiliation_strings":["Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","Department#R#of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark"],"affiliations":[{"raw_affiliation_string":"Department\rof Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]},{"raw_affiliation_string":"Department#R#of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050713464","display_name":"Chris Oostenbrink","orcid":"https://orcid.org/0000-0002-4232-2556"},"institutions":[{"id":"https://openalex.org/I92869138","display_name":"BOKU University","ror":"https://ror.org/057ff4y42","country_code":"AT","type":"education","lineage":["https://openalex.org/I92869138"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Chris Oostenbrink","raw_affiliation_strings":["Institute\rof Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Muthgasse 18, A-1190 Vienna, Austria","Institute#R#of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Muthgasse 18, A-1190 Vienna, Austria"],"affiliations":[{"raw_affiliation_string":"Institute\rof Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Muthgasse 18, A-1190 Vienna, Austria","institution_ids":["https://openalex.org/I92869138"]},{"raw_affiliation_string":"Institute#R#of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Muthgasse 18, A-1190 Vienna, Austria","institution_ids":["https://openalex.org/I92869138"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5076939817"],"corresponding_institution_ids":["https://openalex.org/I124055696","https://openalex.org/I92869138"],"apc_list":null,"apc_paid":null,"fwci":3.3087,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.92087458,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"54","issue":"12","first_page":"3404","last_page":"3416"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9957000017166138,"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/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9944000244140625,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.8125708103179932},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7294955253601074},{"id":"https://openalex.org/keywords/isothermal-titration-calorimetry","display_name":"Isothermal titration calorimetry","score":0.7005242109298706},{"id":"https://openalex.org/keywords/allosteric-modulator","display_name":"Allosteric modulator","score":0.5586235523223877},{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.5398598909378052},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5229816436767578},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.5075861215591431},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5055587291717529},{"id":"https://openalex.org/keywords/enthalpy","display_name":"Enthalpy","score":0.4794548749923706},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4760808050632477},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.43177488446235657},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.342751145362854},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3324119746685028},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.23948049545288086},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.2382977306842804},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10188990831375122}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.8125708103179932},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7294955253601074},{"id":"https://openalex.org/C156911925","wikidata":"https://www.wikidata.org/wiki/Q643384","display_name":"Isothermal titration calorimetry","level":2,"score":0.7005242109298706},{"id":"https://openalex.org/C2776038425","wikidata":"https://www.wikidata.org/wiki/Q2649417","display_name":"Allosteric modulator","level":4,"score":0.5586235523223877},{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.5398598909378052},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5229816436767578},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.5075861215591431},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5055587291717529},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.4794548749923706},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4760808050632477},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.43177488446235657},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.342751145362854},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3324119746685028},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.23948049545288086},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2382977306842804},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10188990831375122},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001581","descriptor_name":"Benzothiadiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018091","descriptor_name":"Receptors, AMPA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci500559b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500559b","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:25420075","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25420075","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},{"id":"pmh:oai:orbi.ulg.ac.be:2268/182731","is_oa":false,"landing_page_url":"https://orbi.uliege.be/handle/2268/182731","pdf_url":null,"source":{"id":"https://openalex.org/S4306400651","display_name":"Open Repository and Bibliography (University of Li\u00e8ge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I157674565","host_organization_name":"University of Li\u00e8ge","host_organization_lineage":["https://openalex.org/I157674565"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 54 (12), 3404-3416 (2014-11-24)","raw_type":"peer reviewed"},{"id":"pmh:oai:pure.atira.dk:openaire_cris_publications/8436cb74-25eb-4af7-84c7-c526331b1ab2","is_oa":false,"landing_page_url":"https://researchprofiles.ku.dk/da/publications/8436cb74-25eb-4af7-84c7-c526331b1ab2","pdf_url":null,"source":{"id":"https://openalex.org/S4306401983","display_name":"Research at the University of Copenhagen (University of Copenhagen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I124055696","host_organization_name":"University of Copenhagen","host_organization_lineage":["https://openalex.org/I124055696"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"N\u00f8rholm , A-B , Francotte , P , Goffin , E , Botez , I , Danober , L , Lestage , P , Pirotte , B , Kastrup , J S J , Olsen , L & Oostenbrink , C 2014 , ' Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain : Combining Experimental and Computational Methods Unravels Differences in Driving Forces ' , Journal of Chemical Information and Modeling , vol. 54 , no. 12 , pp. 3404-16 . https://doi.org/10.1021/ci500559b","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2238974710","display_name":null,"funder_award_id":"260408","funder_id":"https://openalex.org/F4320334678","funder_display_name":"European Research Council"},{"id":"https://openalex.org/G3077098309","display_name":null,"funder_award_id":"LS08-QM03","funder_id":"https://openalex.org/F4320321003","funder_display_name":"Vienna Science and Technology Fund"}],"funders":[{"id":"https://openalex.org/F4320320945","display_name":"K\u00f8benhavns Universitet","ror":"https://ror.org/035b05819"},{"id":"https://openalex.org/F4320321003","display_name":"Vienna Science and Technology Fund","ror":"https://ror.org/01f9mc681"},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1553864921","https://openalex.org/W1625910593","https://openalex.org/W1922786159","https://openalex.org/W1965436581","https://openalex.org/W1968583410","https://openalex.org/W1970973025","https://openalex.org/W1971748040","https://openalex.org/W1977194203","https://openalex.org/W1989606185","https://openalex.org/W1989753444","https://openalex.org/W1993177346","https://openalex.org/W2000300989","https://openalex.org/W2003084614","https://openalex.org/W2008708467","https://openalex.org/W2011668781","https://openalex.org/W2034748814","https://openalex.org/W2035266068","https://openalex.org/W2037852973","https://openalex.org/W2040494291","https://openalex.org/W2046802120","https://openalex.org/W2050392660","https://openalex.org/W2052584287","https://openalex.org/W2058834481","https://openalex.org/W2073289401","https://openalex.org/W2075468840","https://openalex.org/W2078579713","https://openalex.org/W2081659500","https://openalex.org/W2086634221","https://openalex.org/W2090408940","https://openalex.org/W2102697248","https://openalex.org/W2106962648","https://openalex.org/W2119908775","https://openalex.org/W2131313124","https://openalex.org/W2144252185","https://openalex.org/W2151280091","https://openalex.org/W2153207080","https://openalex.org/W2153387948","https://openalex.org/W2153928331","https://openalex.org/W2155554859","https://openalex.org/W2164497185","https://openalex.org/W2313048821","https://openalex.org/W2333133288","https://openalex.org/W2419670049","https://openalex.org/W2950438933"],"related_works":["https://openalex.org/W2099806725","https://openalex.org/W4409387291","https://openalex.org/W2903287478","https://openalex.org/W4409387290","https://openalex.org/W4409386676","https://openalex.org/W4409387340","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W1990832091","https://openalex.org/W4240532245"],"abstract_inverted_index":{"Positive":[0],"allosteric":[1,216],"modulation":[2],"of":[3,13,32,35,40,68,110,193,214],"the":[4,21,26,53,57,63,106,111,128,135,147,153,160,166,176,183,207],"ionotropic":[5],"glutamate":[6],"receptor":[7],"GluA2":[8,58],"presents":[9],"a":[10,33,117,191],"potential":[11],"treatment":[12],"cognitive":[14],"disorders,":[15],"for":[16,52,142,190,211],"example,":[17],"Alzheimer's":[18],"disease.":[19],"In":[20],"present":[22],"study,":[23],"we":[24,133,151,181],"describe":[25],"synthesis,":[27],"pharmacology,":[28],"and":[29,71,77,80,98,125,155,157,197,201],"thermodynamic":[30,64],"studies":[31],"series":[34,55,192],"monofluoro-substituted":[36],"3,4-dihydro-2H-1,2,4-benzothiadiazine":[37],"1,1-dioxides.":[38],"Measurements":[39],"ligand":[41],"binding":[42,50,108,169,188,209],"by":[43,175],"isothermal":[44],"titration":[45],"calorimetry":[46],"(ITC)":[47],"showed":[48],"similar":[49],"affinities":[51,189],"modulator":[54,208],"at":[56],"LBD":[59],"but":[60],"differences":[61,167],"in":[62,93,168],"driving":[65],"forces.":[66],"Binding":[67],"5c":[69],"(7-F)":[70],"6":[72],"(no-F)":[73],"is":[74],"enthalpy":[75],"driven,":[76],"5a":[78],"(5-F)":[79],"5b":[81],"(6-F)":[82],"are":[83,172],"entropy":[84],"driven.":[85],"For":[86],"5d":[87],"(8-F),":[88],"both":[89],"quantities":[90],"were":[91,102],"equal":[92],"size.":[94],"Thermodynamic":[95],"integration":[96],"(TI)":[97],"one-step":[99],"perturbation":[100],"(OSP)":[101],"used":[103,182,202],"to":[104,138,186,205],"calculate":[105],"relative":[107],"affinity":[109],"modulators.":[112,217],"The":[113],"OSP":[114,136,184],"calculations":[115],"had":[116],"higher":[118],"predictive":[119],"power":[120],"than":[121],"those":[122],"from":[123,146],"TI,":[124],"combined":[126],"with":[127,159],"shorter":[129],"total":[130],"simulation":[131],"time,":[132],"found":[134],"method":[137],"be":[139],"more":[140],"effective":[141],"this":[143,163,212],"setup.":[144],"Furthermore,":[145,180],"molecular":[148],"dynamics":[149],"simulations,":[150],"extracted":[152],"enthalpies":[154],"entropies,":[156],"along":[158],"ITC":[161],"data,":[162],"suggested":[164],"that":[165],"free":[170],"energies":[171],"largely":[173],"explained":[174],"direct":[177],"ligand-surrounding":[178],"enthalpies.":[179],"setup":[185],"predict":[187],"polysubstituted":[194],"fluorine":[195],"compounds":[196,200],"monosubstituted":[198],"methyl":[199],"these":[203],"predictions":[204],"characterize":[206],"pocket":[210],"scaffold":[213],"positive":[215]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2}],"updated_date":"2026-03-17T09:09:15.849793","created_date":"2025-10-10T00:00:00"}