{"id":"https://openalex.org/W3046906085","doi":"https://doi.org/10.1021/acs.jcim.0c00661","title":"Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach","display_name":"Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach","publication_year":2020,"publication_date":"2020-07-31","ids":{"openalex":"https://openalex.org/W3046906085","doi":"https://doi.org/10.1021/acs.jcim.0c00661","mag":"3046906085","pmid":"https://pubmed.ncbi.nlm.nih.gov/32786708"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00661","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00661","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/A5077525121","display_name":"Jakob Schneider","orcid":"https://orcid.org/0000-0001-5321-4764"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Jakob Schneider","raw_affiliation_strings":["Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","Department of Physics, RWTH Aachen University, 52074 Aachen, Germany","JARA-Institute: Molecular Neuroscience and Neuroimaging, Institute for Neuroscience and Medicine INM-11/JARA-BRAIN Institute JBI-2, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0001-5321-4764","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"Department of Physics, RWTH Aachen University, 52074 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"JARA-Institute: Molecular Neuroscience and Neuroimaging, Institute for Neuroscience and Medicine INM-11/JARA-BRAIN Institute JBI-2, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758","https://openalex.org/I4210133912"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032000981","display_name":"Ksenia Korshunova","orcid":"https://orcid.org/0000-0001-5428-7287"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ksenia Korshunova","raw_affiliation_strings":["Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","Department of Physics, RWTH Aachen University, 52074 Aachen, Germany"],"raw_orcid":"https://orcid.org/0000-0001-5428-7287","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"Department of Physics, RWTH Aachen University, 52074 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055705251","display_name":"Zeineb Si Chaib","orcid":null},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Zeineb Si Chaib","raw_affiliation_strings":["Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","RWTH Aachen University, 52062 Aachen, Germany"],"raw_orcid":"https://orcid.org/0000-0002-8008-8342","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"RWTH Aachen University, 52062 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101510898","display_name":"Alejandro Giorgetti","orcid":"https://orcid.org/0000-0001-8738-6150"},"institutions":[{"id":"https://openalex.org/I119439378","display_name":"University of Verona","ror":"https://ror.org/039bp8j42","country_code":"IT","type":"education","lineage":["https://openalex.org/I119439378"]},{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]}],"countries":["DE","IT"],"is_corresponding":false,"raw_author_name":"Alejandro Giorgetti","raw_affiliation_strings":["Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","Department of Biotechnology, University of Verona, 37314 Verona, Italy","JARA\u2212HPC, IAS-5/INM-9 Computational Biomedicine, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8738-6150","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"Department of Biotechnology, University of Verona, 37314 Verona, Italy","institution_ids":["https://openalex.org/I119439378"]},{"raw_affiliation_string":"JARA\u2212HPC, IAS-5/INM-9 Computational Biomedicine, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010557335","display_name":"Mercedes Alfonso\u2010Prieto","orcid":"https://orcid.org/0000-0003-4509-4517"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mercedes Alfonso-Prieto","raw_affiliation_strings":["Cecile and Oskar Vogt Institute for Brain Research, Medical Faculty, Heinrich Heine University D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany","Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","JARA\u2212HPC, IAS-5/INM-9 Computational Biomedicine, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0003-4509-4517","affiliations":[{"raw_affiliation_string":"Cecile and Oskar Vogt Institute for Brain Research, Medical Faculty, Heinrich Heine University D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]},{"raw_affiliation_string":"Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"JARA\u2212HPC, IAS-5/INM-9 Computational Biomedicine, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043471682","display_name":"Paolo Carloni","orcid":"https://orcid.org/0000-0002-9010-0149"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Paolo Carloni","raw_affiliation_strings":["Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","Department of Physics, RWTH Aachen University, 52074 Aachen, Germany","JARA-Institute: Molecular Neuroscience and Neuroimaging, Institute for Neuroscience and Medicine INM-11/JARA-BRAIN Institute JBI-2, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","JARA\u2212HPC, IAS-5/INM-9 Computational Biomedicine, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0002-9010-0149","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute for Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"Department of Physics, RWTH Aachen University, 52074 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"JARA-Institute: Molecular Neuroscience and Neuroimaging, Institute for Neuroscience and Medicine INM-11/JARA-BRAIN Institute JBI-2, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"raw_affiliation_string":"JARA\u2212HPC, IAS-5/INM-9 Computational Biomedicine, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5077525121"],"corresponding_institution_ids":["https://openalex.org/I171892758","https://openalex.org/I4210133912","https://openalex.org/I887968799"],"apc_list":null,"apc_paid":null,"fwci":0.671,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.65979076,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"60","issue":"10","first_page":"5103","last_page":"5116"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9998000264167786,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7753929495811462},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.7138364315032959},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.6685662865638733},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5946668982505798},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5308369398117065},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.519226610660553},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.48630794882774353},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4706515371799469},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4572153091430664},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4175126850605011},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.41711148619651794},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.4146322011947632},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.34453994035720825},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3371819853782654},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.3143349587917328},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2969568073749542},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.28150510787963867},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.21579891443252563},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1880013346672058},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.17954319715499878},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1312076449394226}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7753929495811462},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.7138364315032959},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.6685662865638733},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5946668982505798},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5308369398117065},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.519226610660553},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.48630794882774353},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4706515371799469},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4572153091430664},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4175126850605011},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41711148619651794},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.4146322011947632},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.34453994035720825},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3371819853782654},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.3143349587917328},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2969568073749542},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28150510787963867},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.21579891443252563},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1880013346672058},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.17954319715499878},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1312076449394226},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00661","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00661","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:32786708","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32786708","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":105,"referenced_works":["https://openalex.org/W1604013791","https://openalex.org/W1633206839","https://openalex.org/W1944606234","https://openalex.org/W1966078827","https://openalex.org/W1969027187","https://openalex.org/W1971149989","https://openalex.org/W1973838813","https://openalex.org/W1974734322","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1979686694","https://openalex.org/W1981021420","https://openalex.org/W1984030577","https://openalex.org/W1988821183","https://openalex.org/W1989497142","https://openalex.org/W1999613945","https://openalex.org/W2003620627","https://openalex.org/W2011483153","https://openalex.org/W2015753430","https://openalex.org/W2016220977","https://openalex.org/W2021750784","https://openalex.org/W2023750079","https://openalex.org/W2029667189","https://openalex.org/W2035828382","https://openalex.org/W2037535298","https://openalex.org/W2038809815","https://openalex.org/W2039010330","https://openalex.org/W2043415888","https://openalex.org/W2045683699","https://openalex.org/W2048215121","https://openalex.org/W2049475242","https://openalex.org/W2050524321","https://openalex.org/W2051994079","https://openalex.org/W2053538195","https://openalex.org/W2063829100","https://openalex.org/W2065283382","https://openalex.org/W2069456848","https://openalex.org/W2070750546","https://openalex.org/W2071566170","https://openalex.org/W2072748745","https://openalex.org/W2087616070","https://openalex.org/W2092930022","https://openalex.org/W2098023343","https://openalex.org/W2104477830","https://openalex.org/W2104961861","https://openalex.org/W2108376320","https://openalex.org/W2114367386","https://openalex.org/W2140831051","https://openalex.org/W2142322475","https://openalex.org/W2145268834","https://openalex.org/W2147993766","https://openalex.org/W2148498717","https://openalex.org/W2154019529","https://openalex.org/W2155836707","https://openalex.org/W2161087912","https://openalex.org/W2163394542","https://openalex.org/W2163430576","https://openalex.org/W2164088236","https://openalex.org/W2165779834","https://openalex.org/W2167086539","https://openalex.org/W2168561710","https://openalex.org/W2222589778","https://openalex.org/W2330799739","https://openalex.org/W2359290780","https://openalex.org/W2404280981","https://openalex.org/W2441016847","https://openalex.org/W2490514979","https://openalex.org/W2553029012","https://openalex.org/W2738092308","https://openalex.org/W2750193626","https://openalex.org/W2753108409","https://openalex.org/W2758681759","https://openalex.org/W2765153686","https://openalex.org/W2765322245","https://openalex.org/W2766694609","https://openalex.org/W2768177014","https://openalex.org/W2774455409","https://openalex.org/W2776025542","https://openalex.org/W2783300428","https://openalex.org/W2784075059","https://openalex.org/W2790915059","https://openalex.org/W2792913776","https://openalex.org/W2804822363","https://openalex.org/W2806088991","https://openalex.org/W2883772230","https://openalex.org/W2888525309","https://openalex.org/W2890113953","https://openalex.org/W2902060950","https://openalex.org/W2911076526","https://openalex.org/W2912800843","https://openalex.org/W2913801822","https://openalex.org/W2914780328","https://openalex.org/W2923978339","https://openalex.org/W2943145402","https://openalex.org/W2951206539","https://openalex.org/W2951728735","https://openalex.org/W2973699061","https://openalex.org/W2974711963","https://openalex.org/W3011342203","https://openalex.org/W3042198040","https://openalex.org/W3083335159","https://openalex.org/W4211196614","https://openalex.org/W4230265231","https://openalex.org/W4247808498","https://openalex.org/W4256118173"],"related_works":["https://openalex.org/W2007369531","https://openalex.org/W1135792216","https://openalex.org/W1996733108","https://openalex.org/W1988279278","https://openalex.org/W2182607276","https://openalex.org/W2105416365","https://openalex.org/W2081461182","https://openalex.org/W4294771207","https://openalex.org/W2036866634","https://openalex.org/W2129071110"],"abstract_inverted_index":{"Human":[0],"G":[1],"protein-coupled":[2],"receptors":[3],"(hGPCRs)":[4],"are":[5],"the":[6,58,67,79,95],"most":[7],"frequent":[8],"targets":[9],"of":[10,103,107],"Food":[11],"and":[12,61,82,88,113,132],"Drug":[13],"Administration":[14],"(FDA)-approved":[15],"drugs.":[16],"Structural":[17],"bioinformatics,":[18],"along":[19],"with":[20],"molecular":[21,40,141],"simulation,":[22],"can":[23],"support":[24],"structure-based":[25],"drug":[26],"design":[27],"targeting":[28],"hGPCRs.":[29],"In":[30],"this":[31],"context,":[32],"several":[33],"years":[34],"ago,":[35],"we":[36,71],"developed":[37],"a":[38,73,101,123,145],"hybrid":[39],"mechanics":[41],"(MM)/coarse-grained":[42],"(CG)":[43],"approach":[44,54],"to":[45,126,139],"predict":[46,127],"ligand":[47,136],"poses":[48,128],"in":[49,129],"low-resolution":[50,130],"hGPCR":[51],"models.":[52],"The":[53,91],"was":[55],"based":[56],"on":[57,105],"GROMOS96":[59],"43A1":[60],"PRODRG":[62],"united-atom":[63],"force":[64],"fields":[65],"for":[66,86],"MM":[68],"part.":[69],"Here,":[70],"present":[72],"new":[74,92],"MM/CG":[75],"implementation":[76,93],"using,":[77],"instead,":[78],"Amber":[80],"14SB":[81],"GAFF":[83],"all-atom":[84,140],"potentials":[85],"proteins":[87],"ligands,":[89],"respectively.":[90],"outperforms":[94],"previous":[96],"one,":[97],"as":[98,122],"shown":[99],"by":[100],"variety":[102],"applications":[104],"models":[106,131],"hGPCR/ligand":[108],"complexes":[109],"at":[110,144],"different":[111],"resolutions,":[112],"it":[114,120],"is":[115],"also":[116],"more":[117],"user-friendly.":[118],"Thus,":[119],"emerges":[121],"useful":[124],"tool":[125],"provides":[133],"insights":[134],"into":[135],"binding":[137],"similarly":[138],"dynamics,":[142],"albeit":[143],"lower":[146],"computational":[147],"cost.":[148]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}