{"id":"https://openalex.org/W4324309902","doi":"https://doi.org/10.1007/s10822-023-00501-9","title":"Structural mechanism of Fab domain dissociation as a measure of interface stability","display_name":"Structural mechanism of Fab domain dissociation as a measure of interface stability","publication_year":2023,"publication_date":"2023-03-15","ids":{"openalex":"https://openalex.org/W4324309902","doi":"https://doi.org/10.1007/s10822-023-00501-9","pmid":"https://pubmed.ncbi.nlm.nih.gov/36918473"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-023-00501-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00501-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00501-9.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00501-9.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016057020","display_name":"Nancy D. Pomarici","orcid":null},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Nancy D. Pomarici","raw_affiliation_strings":["Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039023233","display_name":"Franz Waibl","orcid":"https://orcid.org/0000-0003-0527-0803"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Franz Waibl","raw_affiliation_strings":["Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017831725","display_name":"Patrick K. Quoika","orcid":"https://orcid.org/0000-0002-6227-5443"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["AT","DE"],"is_corresponding":false,"raw_author_name":"Patrick K. Quoika","raw_affiliation_strings":["Center for Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics, Technical University of Munich, Ernst-Otto-Fischer-Str. 8, 85748, Garching, Germany","Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics, Technical University of Munich, Ernst-Otto-Fischer-Str. 8, 85748, Garching, Germany","institution_ids":["https://openalex.org/I62916508"]},{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010987836","display_name":"Alexander Bujotzek","orcid":"https://orcid.org/0000-0001-5052-0221"},"institutions":[{"id":"https://openalex.org/I4210094361","display_name":"Roche Pharma AG (Germany)","ror":"https://ror.org/00sh68184","country_code":"DE","type":"company","lineage":["https://openalex.org/I118019719","https://openalex.org/I4210094361"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alexander Bujotzek","raw_affiliation_strings":["Roche Pharma Research and Early Development, Large Molecule Research, Roche Innovation Center Munich, Nonnenwald 2, 82377, Penzberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Roche Pharma Research and Early Development, Large Molecule Research, Roche Innovation Center Munich, Nonnenwald 2, 82377, Penzberg, Germany","institution_ids":["https://openalex.org/I4210094361"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058855855","display_name":"Guy Georges","orcid":"https://orcid.org/0000-0001-5737-006X"},"institutions":[{"id":"https://openalex.org/I4210094361","display_name":"Roche Pharma AG (Germany)","ror":"https://ror.org/00sh68184","country_code":"DE","type":"company","lineage":["https://openalex.org/I118019719","https://openalex.org/I4210094361"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Guy Georges","raw_affiliation_strings":["Roche Pharma Research and Early Development, Large Molecule Research, Roche Innovation Center Munich, Nonnenwald 2, 82377, Penzberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Roche Pharma Research and Early Development, Large Molecule Research, Roche Innovation Center Munich, Nonnenwald 2, 82377, Penzberg, Germany","institution_ids":["https://openalex.org/I4210094361"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034034027","display_name":"Monica L. Fern\u00e1ndez\u2010Quintero","orcid":"https://orcid.org/0000-0002-6811-6283"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Monica L. Fern\u00e1ndez-Quintero","raw_affiliation_strings":["Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria. monica.fernandez-quintero@uibk.ac.at","Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria. monica.fernandez-quintero@uibk.ac.at","institution_ids":["https://openalex.org/I190249584"]},{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028405436","display_name":"Klaus R. Liedl","orcid":"https://orcid.org/0000-0002-0985-2299"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Klaus R. Liedl","raw_affiliation_strings":["Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria. Klaus.Liedl@uibk.ac.at","Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria. Klaus.Liedl@uibk.ac.at","institution_ids":["https://openalex.org/I190249584"]},{"raw_affiliation_string":"Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5028405436","https://openalex.org/A5034034027"],"corresponding_institution_ids":["https://openalex.org/I190249584"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":{"value":3690,"currency":"USD","value_usd":3690},"fwci":1.2354,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.77266665,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"37","issue":"4","first_page":"201","last_page":"215"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11124","display_name":"Protein purification and stability","score":0.9997000098228455,"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/T10602","display_name":"Glycosylation and Glycoproteins Research","score":0.9959999918937683,"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/dissociation","display_name":"Dissociation (chemistry)","score":0.616081953048706},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5725799202919006},{"id":"https://openalex.org/keywords/antigen","display_name":"Antigen","score":0.47525641322135925},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.46432608366012573},{"id":"https://openalex.org/keywords/melting-temperature","display_name":"Melting temperature","score":0.42372068762779236},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.40509477257728577},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.36817872524261475},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.27853938937187195},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.23383241891860962},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18430006504058838},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.12637415528297424},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.11117032170295715}],"concepts":[{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.616081953048706},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5725799202919006},{"id":"https://openalex.org/C147483822","wikidata":"https://www.wikidata.org/wiki/Q103537","display_name":"Antigen","level":2,"score":0.47525641322135925},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.46432608366012573},{"id":"https://openalex.org/C2985276288","wikidata":"https://www.wikidata.org/wiki/Q16873139","display_name":"Melting temperature","level":2,"score":0.42372068762779236},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.40509477257728577},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.36817872524261475},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.27853938937187195},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.23383241891860962},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18430006504058838},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.12637415528297424},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.11117032170295715},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000906","descriptor_name":"Antibodies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000906","descriptor_name":"Antibodies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000906","descriptor_name":"Antibodies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000906","descriptor_name":"Antibodies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000906","descriptor_name":"Antibodies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007140","descriptor_name":"Immunoglobulin Fab Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1007/s10822-023-00501-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00501-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00501-9.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:36918473","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36918473","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:diglib.uibk.ac.at/:9129098","is_oa":true,"landing_page_url":"https://diglib.uibk.ac.at/doi/10.1007/s10822-023-00501-9","pdf_url":"https://diglib.uibk.ac.at/ulbtirolfodok/content/titleinfo/9129098/full.pdf","source":{"id":"https://openalex.org/S4306401999","display_name":"Digital Library of the University of Innsbruck (University of Innsbruck)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I143397708","host_organization_name":"Innsbruck Medical University","host_organization_lineage":["https://openalex.org/I143397708"],"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:pubmedcentral.nih.gov:10049950","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10049950","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10049950/pdf/10822_2023_Article_501.pdf","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":"J Comput Aided Mol Des","raw_type":"Text"},{"id":"pmh:oai:mediatum.ub.tum.de:node/1840971","is_oa":true,"landing_page_url":"https://mediatum.ub.tum.de/1840971","pdf_url":null,"source":{"id":"https://openalex.org/S4306400453","display_name":"mediaTUM \u2013 the media and publications repository of the Technical University Munich (Technical University Munich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I62916508","host_organization_name":"Technical University of Munich","host_organization_lineage":["https://openalex.org/I62916508"],"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":"article"}],"best_oa_location":{"id":"doi:10.1007/s10822-023-00501-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00501-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00501-9.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1397978827","display_name":"CavX - Calcium channels in excitable cells","funder_award_id":"DOC 30","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G2090279698","display_name":"Protein Dynamics and Proteolytic Susceptibility","funder_award_id":"P30737","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G2357356195","display_name":"Dynamics of Complex Continua","funder_award_id":"847476","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G3298181926","display_name":null,"funder_award_id":"764958","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G4311564777","display_name":"New nanomaterials for neural stem cells drug delivery","funder_award_id":"764958","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G434337789","display_name":null,"funder_award_id":"HORIZON2020","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4937468798","display_name":null,"funder_award_id":"H2020","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G7323625854","display_name":"Antibody Paratope States in Solution","funder_award_id":"P34518","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G8123335299","display_name":null,"funder_award_id":"847476","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321047","display_name":"Partnership for Advanced Computing in Europe AISBL","ror":"https://ror.org/038j4hz26"},{"id":"https://openalex.org/F4320321181","display_name":"Austrian Science Fund","ror":"https://ror.org/013tf3c58"},{"id":"https://openalex.org/F4320327491","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4324309902.pdf"},"referenced_works_count":89,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1580407891","https://openalex.org/W1624860839","https://openalex.org/W1823397522","https://openalex.org/W1944789189","https://openalex.org/W1966286047","https://openalex.org/W1967693680","https://openalex.org/W1976499671","https://openalex.org/W1978090240","https://openalex.org/W1981822805","https://openalex.org/W1992423971","https://openalex.org/W1992761564","https://openalex.org/W1993177346","https://openalex.org/W1999753166","https://openalex.org/W2003894319","https://openalex.org/W2010408573","https://openalex.org/W2010533241","https://openalex.org/W2017001642","https://openalex.org/W2019318590","https://openalex.org/W2023505225","https://openalex.org/W2024762727","https://openalex.org/W2025295727","https://openalex.org/W2030450209","https://openalex.org/W2035266068","https://openalex.org/W2035471382","https://openalex.org/W2035772332","https://openalex.org/W2041526132","https://openalex.org/W2043488172","https://openalex.org/W2043812489","https://openalex.org/W2062442246","https://openalex.org/W2064867387","https://openalex.org/W2073948759","https://openalex.org/W2081787960","https://openalex.org/W2083857255","https://openalex.org/W2091735298","https://openalex.org/W2095984991","https://openalex.org/W2103945336","https://openalex.org/W2110036226","https://openalex.org/W2111823261","https://openalex.org/W2130479394","https://openalex.org/W2137663279","https://openalex.org/W2141301556","https://openalex.org/W2141920771","https://openalex.org/W2147135660","https://openalex.org/W2151958162","https://openalex.org/W2154135618","https://openalex.org/W2159840467","https://openalex.org/W2160544821","https://openalex.org/W2160907977","https://openalex.org/W2163426006","https://openalex.org/W2246074199","https://openalex.org/W2293719487","https://openalex.org/W2311619343","https://openalex.org/W2313116527","https://openalex.org/W2332712348","https://openalex.org/W2342543283","https://openalex.org/W2404280981","https://openalex.org/W2404674474","https://openalex.org/W2483248291","https://openalex.org/W2602393840","https://openalex.org/W2727633585","https://openalex.org/W2749954882","https://openalex.org/W2752678874","https://openalex.org/W2889552349","https://openalex.org/W2890155846","https://openalex.org/W2909020241","https://openalex.org/W2913847447","https://openalex.org/W2915483287","https://openalex.org/W2946353848","https://openalex.org/W2947363422","https://openalex.org/W2948141873","https://openalex.org/W2956900353","https://openalex.org/W2969325782","https://openalex.org/W2970803602","https://openalex.org/W2990630661","https://openalex.org/W2993866869","https://openalex.org/W2995764973","https://openalex.org/W2998920750","https://openalex.org/W3015284782","https://openalex.org/W3041683549","https://openalex.org/W3048109295","https://openalex.org/W3091862570","https://openalex.org/W3094563030","https://openalex.org/W3105581675","https://openalex.org/W3137959855","https://openalex.org/W3158486916","https://openalex.org/W4210265213","https://openalex.org/W4210742194","https://openalex.org/W4236072577"],"related_works":["https://openalex.org/W2023156907","https://openalex.org/W1968806281","https://openalex.org/W3095515585","https://openalex.org/W4315498887","https://openalex.org/W1993760827","https://openalex.org/W3094899115","https://openalex.org/W2389824981","https://openalex.org/W2008684681","https://openalex.org/W2054687927","https://openalex.org/W98370604"],"abstract_inverted_index":{"Abstract":[0],"Therapeutic":[1],"antibodies":[2],"should":[3],"not":[4],"only":[5],"recognize":[6],"antigens":[7],"specifically,":[8],"but":[9],"also":[10,185],"need":[11],"to":[12,45,93,133],"be":[13,150],"free":[14,89],"from":[15],"developability":[16],"issues,":[17],"such":[18],"as":[19],"poor":[20],"stability.":[21],"Thus,":[22,189],"the":[23,47,58,66,73,82,85,88,94,99,112,120,125,138,156,160,165,178,197],"mechanistic":[24],"understanding":[25],"and":[26,71,115,123,172,180,199,203],"characterization":[27],"of":[28,50,84,111,137,168,201],"stability":[29],"are":[30,184],"critical":[31,174],"determinants":[32],"for":[33],"rational":[34],"antibody":[35],"design.":[36],"In":[37],"this":[38],"study,":[39],"we":[40,105],"use":[41],"molecular":[42],"dynamics":[43],"simulations":[44],"investigate":[46],"melting":[48,102,166],"process":[49,167],"16":[51],"antigen":[52,169,206],"binding":[53,170,207],"fragments":[54,171],"(Fabs).":[55],"We":[56,79],"describe":[57],"Fab":[59],"dissociation":[60,113,136],"mechanisms,":[61],"showing":[62],"a":[63,107],"separation":[64],"in":[65,72,87,119,124,155,176,196],"V":[67,139],"H":[68,75,127,140,145],"\u2013V":[69,141],"L":[70,77,129,142,147],"C":[74,126,144],"1\u2013C":[76,128,146],"domains.":[78,161],"found":[80],"that":[81,131],"depths":[83],"minima":[86],"energy":[90],"curve,":[91],"corresponding":[92],"bound":[95],"states,":[96],"correlate":[97],"with":[98],"experimentally":[100],"determined":[101],"temperatures.":[103],"Additionally,":[104],"provide":[106],"detailed":[108],"structural":[109],"description":[110],"mechanism":[114],"identify":[116],"key":[117],"interactions":[118],"CDR":[121],"loops":[122],"interface":[130],"contribute":[132],"stabilization.":[134],"The":[135],"or":[143],"domains":[148],"can":[149],"represented":[151],"by":[152],"conformational":[153],"changes":[154],"bend":[157],"angles":[158],"between":[159],"Our":[162],"findings":[163],"elucidate":[164],"highlight":[173],"residues":[175],"both":[177],"variable":[179],"constant":[181],"domains,":[182],"which":[183],"strongly":[186],"germline":[187],"dependent.":[188],"our":[190],"proposed":[191],"mechanisms":[192],"have":[193],"broad":[194],"implications":[195],"development":[198],"design":[200],"new":[202],"more":[204],"stable":[205],"fragments.":[208]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2}],"updated_date":"2026-08-04T08:18:43.703281","created_date":"2025-10-10T00:00:00"}
