{"id":"https://openalex.org/W2031101869","doi":"https://doi.org/10.1371/journal.pcbi.1003585","title":"Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors","display_name":"Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors","publication_year":2014,"publication_date":"2014-04-17","ids":{"openalex":"https://openalex.org/W2031101869","doi":"https://doi.org/10.1371/journal.pcbi.1003585","mag":"2031101869","pmid":"https://pubmed.ncbi.nlm.nih.gov/24743773"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1003585","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003585","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003585&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003585&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5071654153","display_name":"Lars Boukharta","orcid":null},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Lars Boukharta","raw_affiliation_strings":["Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005325174","display_name":"Hugo Guti\u00e9rrez\u2010de\u2010Ter\u00e1n","orcid":"https://orcid.org/0000-0003-0459-3491"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Hugo Guti\u00e9rrez-de-Ter\u00e1n","raw_affiliation_strings":["Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055674495","display_name":"Johan \u00c5qvist","orcid":"https://orcid.org/0000-0003-2091-0610"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Johan \u00c5qvist","raw_affiliation_strings":["Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"Department of Cell & Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5055674495"],"corresponding_institution_ids":["https://openalex.org/I123387679"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":3.4227,"has_fulltext":true,"cited_by_count":67,"citation_normalized_percentile":{"value":0.93088277,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"10","issue":"4","first_page":"e1003585","last_page":"e1003585"},"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/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9998999834060669,"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"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9983999729156494,"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/alanine-scanning","display_name":"Alanine scanning","score":0.9173837900161743},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"Free energy perturbation","score":0.6281020045280457},{"id":"https://openalex.org/keywords/alanine","display_name":"Alanine","score":0.5747975707054138},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5746092200279236},{"id":"https://openalex.org/keywords/mutagenesis","display_name":"Mutagenesis","score":0.5195322632789612},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.5150720477104187},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.49070823192596436},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4627727270126343},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4535922706127167},{"id":"https://openalex.org/keywords/energetics","display_name":"Energetics","score":0.4409177601337433},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.41829124093055725},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3884875178337097},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.33194297552108765},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.27540481090545654},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18161818385124207},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17376893758773804},{"id":"https://openalex.org/keywords/mutation","display_name":"Mutation","score":0.16458266973495483},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.12629202008247375},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11059001088142395},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.09541767835617065}],"concepts":[{"id":"https://openalex.org/C2780227090","wikidata":"https://www.wikidata.org/wiki/Q2636892","display_name":"Alanine scanning","level":5,"score":0.9173837900161743},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.6281020045280457},{"id":"https://openalex.org/C2779856020","wikidata":"https://www.wikidata.org/wiki/Q218642","display_name":"Alanine","level":3,"score":0.5747975707054138},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5746092200279236},{"id":"https://openalex.org/C16318435","wikidata":"https://www.wikidata.org/wiki/Q149299","display_name":"Mutagenesis","level":4,"score":0.5195322632789612},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.5150720477104187},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.49070823192596436},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4627727270126343},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4535922706127167},{"id":"https://openalex.org/C97514900","wikidata":"https://www.wikidata.org/wiki/Q719597","display_name":"Energetics","level":2,"score":0.4409177601337433},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.41829124093055725},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3884875178337097},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33194297552108765},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.27540481090545654},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18161818385124207},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17376893758773804},{"id":"https://openalex.org/C501734568","wikidata":"https://www.wikidata.org/wiki/Q42918","display_name":"Mutation","level":3,"score":0.16458266973495483},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.12629202008247375},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11059001088142395},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.09541767835617065},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":8,"locations":[{"id":"doi:10.1371/journal.pcbi.1003585","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003585","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003585&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:24743773","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24743773","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:DiVA.org:uu-212102","is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-212102","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:RePEc:plo:pcbi00:1003585","is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003585","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},{"id":"pmh:oai:doaj.org/article:ad9c8b7c7b9a4a5eb841bf423e044df6","is_oa":true,"landing_page_url":"https://doaj.org/article/ad9c8b7c7b9a4a5eb841bf423e044df6","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 10, Iss 4, p e1003585 (2014)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2971010","is_oa":true,"landing_page_url":"http://europepmc.org/articles/PMC3990513","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:figshare.com:article/1002567","is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/_Computational_Prediction_of_Alanine_Scanning_and_Ligand_Binding_Energetics_in_G_Protein_Coupled_Receptors_/1002567","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:3990513","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3990513","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1003585","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003585","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003585&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16","score":0.46000000834465027}],"awards":[],"funders":[{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2031101869.pdf","grobid_xml":"https://content.openalex.org/works/W2031101869.grobid-xml"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W1625910593","https://openalex.org/W1966078827","https://openalex.org/W1968682237","https://openalex.org/W1974167806","https://openalex.org/W1975740938","https://openalex.org/W1976499671","https://openalex.org/W1979346463","https://openalex.org/W1980618423","https://openalex.org/W1982680156","https://openalex.org/W1985588649","https://openalex.org/W1999591184","https://openalex.org/W1999613945","https://openalex.org/W2002736499","https://openalex.org/W2003982930","https://openalex.org/W2019962781","https://openalex.org/W2021518677","https://openalex.org/W2022640173","https://openalex.org/W2038809815","https://openalex.org/W2040626092","https://openalex.org/W2043209972","https://openalex.org/W2043429268","https://openalex.org/W2044656372","https://openalex.org/W2047567287","https://openalex.org/W2047631698","https://openalex.org/W2049617698","https://openalex.org/W2051381895","https://openalex.org/W2063685911","https://openalex.org/W2065283382","https://openalex.org/W2068077377","https://openalex.org/W2075468840","https://openalex.org/W2081260116","https://openalex.org/W2083101591","https://openalex.org/W2088386322","https://openalex.org/W2090298188","https://openalex.org/W2095338319","https://openalex.org/W2097955657","https://openalex.org/W2100112706","https://openalex.org/W2106140689","https://openalex.org/W2110225266","https://openalex.org/W2123766716","https://openalex.org/W2127522551","https://openalex.org/W2128122374","https://openalex.org/W2143216536","https://openalex.org/W2152853006","https://openalex.org/W2155554859","https://openalex.org/W2159367911","https://openalex.org/W2168041975","https://openalex.org/W2170007502","https://openalex.org/W2319057313","https://openalex.org/W2332310639","https://openalex.org/W2335345703","https://openalex.org/W2471801267","https://openalex.org/W3022986877"],"related_works":["https://openalex.org/W2912839287","https://openalex.org/W4236187932","https://openalex.org/W1989527063","https://openalex.org/W3201765258","https://openalex.org/W2058959137","https://openalex.org/W2042655455","https://openalex.org/W2083415230","https://openalex.org/W3094674094","https://openalex.org/W2082874149","https://openalex.org/W2606362592"],"abstract_inverted_index":{"Site-directed":[0],"mutagenesis":[1,124],"combined":[2],"with":[3,17,33],"binding":[4,39,50,126],"affinity":[5],"measurements":[6],"is":[7,89],"widely":[8],"used":[9,135],"to":[10,62,93,136,144],"probe":[11],"the":[12,48,65,101,117],"nature":[13],"of":[14,28,37,47,67,96,100,108,116,122],"ligand":[15,38,71],"interactions":[16],"GPCRs.":[18],"Such":[19],"experiments,":[20],"as":[21,23],"well":[22],"structure-activity":[24],"relationships":[25],"for":[26,44,84],"series":[27,95,107],"ligands,":[29],"are":[30,53],"usually":[31],"interpreted":[32],"computationally":[34],"derived":[35,90],"models":[36,139],"modes.":[40],"However,":[41],"systematic":[42],"approaches":[43],"accurate":[45],"calculations":[46,88,132],"corresponding":[49],"free":[51,77,85],"energies":[52],"still":[54],"lacking.":[55],"Here,":[56],"we":[57],"report":[58],"a":[59,94],"computational":[60],"strategy":[61],"quantitatively":[63],"predict":[64],"effects":[66],"alanine":[68,98],"scanning":[69],"and":[70,91,106,114,125,140],"modifications":[72],"based":[73],"on":[74],"molecular":[75],"dynamics":[76],"energy":[78,86],"simulations.":[79],"A":[80],"smooth":[81],"stepwise":[82],"scheme":[83],"perturbation":[87],"applied":[92],"thirteen":[97],"mutations":[99],"human":[102],"neuropeptide":[103],"Y1":[104],"receptor":[105],"eight":[109],"analogous":[110],"antagonists.":[111],"The":[112],"robustness":[113],"accuracy":[115],"method":[118],"enables":[119],"univocal":[120],"interpretation":[121],"existing":[123],"data.":[127],"We":[128],"show":[129],"how":[130],"these":[131],"can":[133],"be":[134],"validate":[137],"structural":[138],"demonstrate":[141],"their":[142],"ability":[143],"discriminate":[145],"against":[146],"suboptimal":[147],"ones.":[148]},"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":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":9},{"year":2016,"cited_by_count":8},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":1}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}