{"id":"https://openalex.org/W7140223790","doi":"https://doi.org/10.1016/j.compbiolchem.2026.109029","title":"Elucidating the conformational dynamics of the mitochondrial localization signal, M3, of TDP-43 and accessing potential binders using molecular docking and simulation","display_name":"Elucidating the conformational dynamics of the mitochondrial localization signal, M3, of TDP-43 and accessing potential binders using molecular docking and simulation","publication_year":2026,"publication_date":"2026-03-25","ids":{"openalex":"https://openalex.org/W7140223790","doi":"https://doi.org/10.1016/j.compbiolchem.2026.109029","pmid":"https://pubmed.ncbi.nlm.nih.gov/41905172"},"language":"en","primary_location":{"id":"doi:10.1016/j.compbiolchem.2026.109029","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2026.109029","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","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/A5086588162","display_name":"Ramkumar Balaji","orcid":null},"institutions":[{"id":"https://openalex.org/I65181880","display_name":"Indian Institute of Technology Hyderabad","ror":"https://ror.org/01j4v3x97","country_code":"IN","type":"education","lineage":["https://openalex.org/I65181880"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Ramkumar Balaji","raw_affiliation_strings":["Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India"],"raw_orcid":"https://orcid.org/0000-0003-0476-2451","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India","institution_ids":["https://openalex.org/I65181880"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5131032097","display_name":"Himanshu Joshi","orcid":null},"institutions":[{"id":"https://openalex.org/I65181880","display_name":"Indian Institute of Technology Hyderabad","ror":"https://ror.org/01j4v3x97","country_code":"IN","type":"education","lineage":["https://openalex.org/I65181880"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Himanshu Joshi","raw_affiliation_strings":["Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India. Electronic address: hjoshi@bt.iith.ac.in"],"raw_orcid":"https://orcid.org/0000-0003-0769-524X","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India. Electronic address: hjoshi@bt.iith.ac.in","institution_ids":["https://openalex.org/I65181880"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030902878","display_name":"Basant K. Patel","orcid":"https://orcid.org/0000-0001-9465-4803"},"institutions":[{"id":"https://openalex.org/I65181880","display_name":"Indian Institute of Technology Hyderabad","ror":"https://ror.org/01j4v3x97","country_code":"IN","type":"education","lineage":["https://openalex.org/I65181880"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Basant K. Patel","raw_affiliation_strings":["Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India. Electronic address: basantkpatel@bt.iith.ac.in"],"raw_orcid":"https://orcid.org/0000-0001-9465-4803","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana 502284, India. Electronic address: basantkpatel@bt.iith.ac.in","institution_ids":["https://openalex.org/I65181880"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5030902878","https://openalex.org/A5131032097"],"corresponding_institution_ids":["https://openalex.org/I65181880"],"apc_list":{"value":2960,"currency":"USD","value_usd":2960},"apc_paid":null,"fwci":6.8747,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.94818553,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"123","issue":null,"first_page":"109029","last_page":"109029"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10855","display_name":"Amyotrophic Lateral Sclerosis Research","score":0.98089998960495,"subfield":{"id":"https://openalex.org/subfields/2728","display_name":"Neurology"},"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/T10855","display_name":"Amyotrophic Lateral Sclerosis Research","score":0.98089998960495,"subfield":{"id":"https://openalex.org/subfields/2728","display_name":"Neurology"},"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/T10949","display_name":"Genetic Neurodegenerative Diseases","score":0.0024999999441206455,"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/T10604","display_name":"RNA Research and Splicing","score":0.002199999988079071,"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":0.625},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5586000084877014},{"id":"https://openalex.org/keywords/mitochondrion","display_name":"Mitochondrion","score":0.48420000076293945},{"id":"https://openalex.org/keywords/cytoplasm","display_name":"Cytoplasm","score":0.44699999690055847},{"id":"https://openalex.org/keywords/tandem-repeat","display_name":"Tandem repeat","score":0.3935999870300293},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.39320001006126404},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.35670000314712524},{"id":"https://openalex.org/keywords/protein\u2013protein-interaction","display_name":"Protein\u2013protein interaction","score":0.353300005197525},{"id":"https://openalex.org/keywords/macromolecular-docking","display_name":"Macromolecular docking","score":0.34529998898506165}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.625},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6212000250816345},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.566100001335144},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5586000084877014},{"id":"https://openalex.org/C28859421","wikidata":"https://www.wikidata.org/wiki/Q39572","display_name":"Mitochondrion","level":2,"score":0.48420000076293945},{"id":"https://openalex.org/C190062978","wikidata":"https://www.wikidata.org/wiki/Q79899","display_name":"Cytoplasm","level":2,"score":0.44699999690055847},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.3937000036239624},{"id":"https://openalex.org/C27149982","wikidata":"https://www.wikidata.org/wiki/Q3456514","display_name":"Tandem repeat","level":4,"score":0.3935999870300293},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.39320001006126404},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.35670000314712524},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.353300005197525},{"id":"https://openalex.org/C116887118","wikidata":"https://www.wikidata.org/wiki/Q836685","display_name":"Macromolecular docking","level":3,"score":0.34529998898506165},{"id":"https://openalex.org/C57581600","wikidata":"https://www.wikidata.org/wiki/Q2449730","display_name":"Transport protein","level":2,"score":0.34200000762939453},{"id":"https://openalex.org/C2777814067","wikidata":"https://www.wikidata.org/wiki/Q1752317","display_name":"Tandem","level":2,"score":0.3370000123977661},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3280999958515167},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.3280999958515167},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.3138999938964844},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.30480000376701355},{"id":"https://openalex.org/C171852809","wikidata":"https://www.wikidata.org/wiki/Q731154","display_name":"Chemical biology","level":2,"score":0.2921000123023987},{"id":"https://openalex.org/C2776879804","wikidata":"https://www.wikidata.org/wiki/Q7630919","display_name":"Subcellular localization","level":3,"score":0.29030001163482666},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.29010000824928284},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.27250000834465027},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.2635999917984009},{"id":"https://openalex.org/C140051345","wikidata":"https://www.wikidata.org/wiki/Q7251501","display_name":"Protein subcellular localization prediction","level":3,"score":0.2630000114440918},{"id":"https://openalex.org/C181911157","wikidata":"https://www.wikidata.org/wiki/Q389844","display_name":"Membrane potential","level":2,"score":0.25859999656677246},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.2563000023365021},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2524999976158142}],"mesh":[{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D008928","descriptor_name":"Mitochondria","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008928","descriptor_name":"Mitochondria","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008928","descriptor_name":"Mitochondria","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"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":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.compbiolchem.2026.109029","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2026.109029","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},{"id":"pmid:41905172","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41905172","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":"Computational biology and chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4367522045","display_name":null,"funder_award_id":"SRG/2022/002109","funder_id":"https://openalex.org/F4320334771","funder_display_name":"Science and Engineering Research Board"},{"id":"https://openalex.org/G4502273180","display_name":null,"funder_award_id":"IFA20-PH-256","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G8006828425","display_name":null,"funder_award_id":"SERB/CRG/2021/006856","funder_id":"https://openalex.org/F4320334771","funder_display_name":"Science and Engineering Research Board"}],"funders":[{"id":"https://openalex.org/F1776894896","display_name":"Indian Institute of Technology Hyderabad","ror":"https://ror.org/01j4v3x97"},{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"},{"id":"https://openalex.org/F4320321408","display_name":"Ministry of Education","ror":"https://ror.org/01p262204"},{"id":"https://openalex.org/F4320334771","display_name":"Science and Engineering Research Board","ror":"https://ror.org/03ffdsr55"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W1757990252","https://openalex.org/W1968984443","https://openalex.org/W1997772366","https://openalex.org/W2003618511","https://openalex.org/W2021714085","https://openalex.org/W2029667189","https://openalex.org/W2039385533","https://openalex.org/W2055359459","https://openalex.org/W2067174909","https://openalex.org/W2081693079","https://openalex.org/W2097356092","https://openalex.org/W2105668062","https://openalex.org/W2134967712","https://openalex.org/W2151521848","https://openalex.org/W2169678694","https://openalex.org/W2472573833","https://openalex.org/W2556818673","https://openalex.org/W2564013038","https://openalex.org/W2580643247","https://openalex.org/W2744204657","https://openalex.org/W2786758259","https://openalex.org/W2892113269","https://openalex.org/W2911237161","https://openalex.org/W2913609543","https://openalex.org/W2914749739","https://openalex.org/W2951427963","https://openalex.org/W2999395618","https://openalex.org/W3039540412","https://openalex.org/W3046468150","https://openalex.org/W3092551839","https://openalex.org/W3133789165","https://openalex.org/W3150635270","https://openalex.org/W3202287440","https://openalex.org/W4200190658","https://openalex.org/W4280649942","https://openalex.org/W4282032732","https://openalex.org/W4288050316","https://openalex.org/W4309027984","https://openalex.org/W4387440676","https://openalex.org/W4387694003","https://openalex.org/W4395053835","https://openalex.org/W4396900364","https://openalex.org/W4402113567","https://openalex.org/W4403274264","https://openalex.org/W4404646029","https://openalex.org/W4417250662"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-08-14T07:06:38.338062","created_date":"2026-03-25T00:00:00"}
