{"id":"https://openalex.org/W4307002961","doi":"https://doi.org/10.1021/acs.jcim.2c00963","title":"Tension Enhances the Binding Affinity of \u03b21 Integrin by Clamping Talin Tightly: An Insight from Steered Molecular Dynamics Simulations","display_name":"Tension Enhances the Binding Affinity of \u03b21 Integrin by Clamping Talin Tightly: An Insight from Steered Molecular Dynamics Simulations","publication_year":2022,"publication_date":"2022-10-21","ids":{"openalex":"https://openalex.org/W4307002961","doi":"https://doi.org/10.1021/acs.jcim.2c00963","pmid":"https://pubmed.ncbi.nlm.nih.gov/36269690"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00963","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00963","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/A5073831903","display_name":"Yanru Ji","orcid":null},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanru Ji","raw_affiliation_strings":["Institute of Biomechanics/School of Bioscience and Bioengineering, South China University of Technology, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"Institute of Biomechanics/School of Bioscience and Bioengineering, South China University of Technology, Guangzhou 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084950559","display_name":"Ying Fang","orcid":"https://orcid.org/0000-0002-2490-8502"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ying Fang","raw_affiliation_strings":["Institute of Biomechanics/School of Bioscience and Bioengineering, South China University of Technology, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"Institute of Biomechanics/School of Bioscience and Bioengineering, South China University of Technology, Guangzhou 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102731416","display_name":"Jianhua Wu","orcid":"https://orcid.org/0000-0002-1057-7220"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jianhua Wu","raw_affiliation_strings":["Institute of Biomechanics/School of Bioscience and Bioengineering, South China University of Technology, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"Institute of Biomechanics/School of Bioscience and Bioengineering, South China University of Technology, Guangzhou 510006, China","institution_ids":["https://openalex.org/I90610280"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5084950559","https://openalex.org/A5102731416"],"corresponding_institution_ids":["https://openalex.org/I90610280"],"apc_list":null,"apc_paid":null,"fwci":0.697,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.64402138,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"62","issue":"22","first_page":"5688","last_page":"5698"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10379","display_name":"Cellular Mechanics and Interactions","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T10379","display_name":"Cellular Mechanics and Interactions","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T10831","display_name":"Cell Adhesion Molecules Research","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2723","display_name":"Immunology and Allergy"},"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/T10923","display_name":"Force Microscopy Techniques and Applications","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/integrin","display_name":"Integrin","score":0.907416820526123},{"id":"https://openalex.org/keywords/cell-biology","display_name":"Cell biology","score":0.6863889098167419},{"id":"https://openalex.org/keywords/focal-adhesion","display_name":"Focal adhesion","score":0.6325727701187134},{"id":"https://openalex.org/keywords/cd49c","display_name":"CD49c","score":0.6047953963279724},{"id":"https://openalex.org/keywords/integrin-beta-6","display_name":"Integrin, beta 6","score":0.5681228637695312},{"id":"https://openalex.org/keywords/integrin-alpha-m","display_name":"Integrin alpha M","score":0.5493733882904053},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5050459504127502},{"id":"https://openalex.org/keywords/cell-adhesion","display_name":"Cell adhesion","score":0.5050199627876282},{"id":"https://openalex.org/keywords/collagen-receptor","display_name":"Collagen receptor","score":0.44129088521003723},{"id":"https://openalex.org/keywords/cytoskeleton","display_name":"Cytoskeleton","score":0.41375887393951416},{"id":"https://openalex.org/keywords/cell","display_name":"Cell","score":0.2446734607219696},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2338758111000061},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.1795271933078766},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13580924272537231}],"concepts":[{"id":"https://openalex.org/C195687474","wikidata":"https://www.wikidata.org/wiki/Q409715","display_name":"Integrin","level":3,"score":0.907416820526123},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.6863889098167419},{"id":"https://openalex.org/C151166631","wikidata":"https://www.wikidata.org/wiki/Q904514","display_name":"Focal adhesion","level":3,"score":0.6325727701187134},{"id":"https://openalex.org/C4894155","wikidata":"https://www.wikidata.org/wiki/Q4201950","display_name":"CD49c","level":5,"score":0.6047953963279724},{"id":"https://openalex.org/C156585808","wikidata":"https://www.wikidata.org/wiki/Q18028043","display_name":"Integrin, beta 6","level":4,"score":0.5681228637695312},{"id":"https://openalex.org/C171779818","wikidata":"https://www.wikidata.org/wiki/Q3799301","display_name":"Integrin alpha M","level":3,"score":0.5493733882904053},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5050459504127502},{"id":"https://openalex.org/C85789140","wikidata":"https://www.wikidata.org/wiki/Q187640","display_name":"Cell adhesion","level":3,"score":0.5050199627876282},{"id":"https://openalex.org/C119524353","wikidata":"https://www.wikidata.org/wiki/Q5145908","display_name":"Collagen receptor","level":4,"score":0.44129088521003723},{"id":"https://openalex.org/C142669718","wikidata":"https://www.wikidata.org/wiki/Q154626","display_name":"Cytoskeleton","level":3,"score":0.41375887393951416},{"id":"https://openalex.org/C1491633281","wikidata":"https://www.wikidata.org/wiki/Q7868","display_name":"Cell","level":2,"score":0.2446734607219696},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2338758111000061},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.1795271933078766},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13580924272537231}],"mesh":[{"descriptor_ui":"D002448","descriptor_name":"Cell Adhesion","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D002448","descriptor_name":"Cell Adhesion","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D002448","descriptor_name":"Cell Adhesion","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D003250","descriptor_name":"Constriction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003250","descriptor_name":"Constriction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003250","descriptor_name":"Constriction","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":"D016608","descriptor_name":"Talin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D016608","descriptor_name":"Talin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D016608","descriptor_name":"Talin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D016608","descriptor_name":"Talin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D016608","descriptor_name":"Talin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D016608","descriptor_name":"Talin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019012","descriptor_name":"Integrin beta1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D019012","descriptor_name":"Integrin beta1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D019012","descriptor_name":"Integrin beta1","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00963","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00963","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:36269690","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36269690","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":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.7400000095367432}],"awards":[{"id":"https://openalex.org/G5629405404","display_name":null,"funder_award_id":"12172137","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G957582802","display_name":null,"funder_award_id":"12072117","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W1576773659","https://openalex.org/W1590619267","https://openalex.org/W1745881199","https://openalex.org/W1972832497","https://openalex.org/W1990842021","https://openalex.org/W1999765951","https://openalex.org/W2000030932","https://openalex.org/W2005532545","https://openalex.org/W2008369297","https://openalex.org/W2013177752","https://openalex.org/W2021837301","https://openalex.org/W2025735516","https://openalex.org/W2029667189","https://openalex.org/W2030176035","https://openalex.org/W2035809865","https://openalex.org/W2040095760","https://openalex.org/W2040379229","https://openalex.org/W2042371636","https://openalex.org/W2058624823","https://openalex.org/W2067528927","https://openalex.org/W2072278671","https://openalex.org/W2085117752","https://openalex.org/W2085767196","https://openalex.org/W2090404342","https://openalex.org/W2096658419","https://openalex.org/W2100303404","https://openalex.org/W2101519746","https://openalex.org/W2116527577","https://openalex.org/W2118758577","https://openalex.org/W2128237450","https://openalex.org/W2130104599","https://openalex.org/W2131309206","https://openalex.org/W2139114177","https://openalex.org/W2141205833","https://openalex.org/W2147000598","https://openalex.org/W2148062709","https://openalex.org/W2157012084","https://openalex.org/W2161659314","https://openalex.org/W2188169307","https://openalex.org/W2232088318","https://openalex.org/W2277501221","https://openalex.org/W2316278724","https://openalex.org/W2395571043","https://openalex.org/W2531514859","https://openalex.org/W2605519143","https://openalex.org/W2749596444","https://openalex.org/W2770325190","https://openalex.org/W2901606464","https://openalex.org/W2912895789","https://openalex.org/W2974815351","https://openalex.org/W3009624333","https://openalex.org/W3046751266","https://openalex.org/W3048836506","https://openalex.org/W3081569262","https://openalex.org/W3083406432","https://openalex.org/W3112618987","https://openalex.org/W3143370010","https://openalex.org/W3157234393","https://openalex.org/W3164334497","https://openalex.org/W4221029676"],"related_works":["https://openalex.org/W1651672993","https://openalex.org/W2108283255","https://openalex.org/W2011464439","https://openalex.org/W2951390327","https://openalex.org/W2924035994","https://openalex.org/W2040095760","https://openalex.org/W4313354036","https://openalex.org/W2138521103","https://openalex.org/W2793440899","https://openalex.org/W2274198455"],"abstract_inverted_index":{"Integrin":[0],"activation":[1,45,183],"is":[2],"a":[3,136,168],"predominant":[4],"step":[5],"for":[6,154,170],"cell-cell":[7,196],"and":[8,12,25,31,40,134,172,184,198],"cell-ECM":[9],"interactions.":[10],"Talin":[11,39,104,171],"Kindlin":[13,41,173],"are":[14],"mechanosensitive":[15],"adaptor":[16],"proteins":[17],"that":[18,84],"bind":[19],"to":[20,61,103,106,122,174],"the":[21,57,63,68,71,77,91,114,123,143,145,152,155,159],"integrin":[22,27,44,73,94,101,115,128,150,182],"cytoplasmic":[23,74,116],"tail":[24,75,117],"mediate":[26],"activation,":[28],"cytoskeleton":[29],"rearrangement,":[30],"focal":[32],"adhesion":[33],"assembly.":[34],"However,":[35],"knowledge":[36],"about":[37],"how":[38],"synergistically":[42,175],"assist":[43],"remains":[46],"unclear.":[47],"Here,":[48],"we":[49],"performed":[50],"so-called":[51],"\"ramp-clamp\"":[52],"SMD":[53],"simulations,":[54],"which":[55,111],"modeled":[56],"mechanosignaling":[58],"from":[59],"Kindlin,":[60],"investigate":[62],"effect":[64],"of":[65,70,93,127,131,149,158],"tension":[66],"on":[67,100],"interaction":[69,157],"\u03b21":[72],"with":[76,95],"Talin-F3":[78],"domain.":[79],"The":[80,164],"present":[81,165],"results":[82],"showed":[83],"mild":[85],"but":[86],"not":[87],"excessive":[88],"stretching":[89],"enhanced":[90],"binding":[92],"Talin.":[96],"This":[97],"mechanical":[98,124],"regulation":[99,187],"affinity":[102],"referred":[105],"an":[107],"event":[108],"cascade,":[109,144],"in":[110,120,129],"under":[112,161],"stretching,":[113],"adopted":[118],"allostery":[119],"response":[121],"stimulus,":[125],"remodeling":[126],"favor":[130],"Talin-association":[132],"ensued,":[133],"finally,":[135],"stable,":[137],"close-knit":[138],"complex":[139,160],"was":[140,151],"formed.":[141],"In":[142],"torsion":[146],"angle":[147],"transition":[148],"cue":[153],"stable":[156],"tensile":[162],"force.":[163],"work":[166],"suggested":[167],"model":[169],"activate":[176],"integrin.":[177],"It":[178],"should":[179],"help":[180],"understand":[181],"its":[185],"mechanochemical":[186],"mechanism,":[188],"integrin-related":[189,199],"innate":[190],"cellular":[191],"immune":[192],"responses,":[193],"cell":[194],"adhesion,":[195],"interaction,":[197],"drug":[200],"development.":[201]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}