{"id":"https://openalex.org/W4391606026","doi":"https://doi.org/10.1007/s10822-023-00548-8","title":"Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey","display_name":"Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey","publication_year":2024,"publication_date":"2024-02-07","ids":{"openalex":"https://openalex.org/W4391606026","doi":"https://doi.org/10.1007/s10822-023-00548-8","pmid":"https://pubmed.ncbi.nlm.nih.gov/38324213"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-023-00548-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-023-00548-8","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076764398","display_name":"Md Fulbabu Sk","orcid":null},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]},{"id":"https://openalex.org/I64295750","display_name":"Indian Institute of Technology Indore","ror":"https://ror.org/01hhf7w52","country_code":"IN","type":"education","lineage":["https://openalex.org/I64295750"]}],"countries":["IN","US"],"is_corresponding":true,"raw_author_name":"Md Fulbabu Sk","raw_affiliation_strings":["Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India","Theoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Technology, NIH Resource for Macromolecular Modeling and Visualization, University of Illinois Urbana-Champaign, Urbana, IL, 61801, USA"],"affiliations":[{"raw_affiliation_string":"Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India","institution_ids":["https://openalex.org/I64295750"]},{"raw_affiliation_string":"Theoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Technology, NIH Resource for Macromolecular Modeling and Visualization, University of Illinois Urbana-Champaign, Urbana, IL, 61801, USA","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039200161","display_name":"Sunanda Samanta","orcid":"https://orcid.org/0000-0002-8736-6253"},"institutions":[{"id":"https://openalex.org/I64295750","display_name":"Indian Institute of Technology Indore","ror":"https://ror.org/01hhf7w52","country_code":"IN","type":"education","lineage":["https://openalex.org/I64295750"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sunanda Samanta","raw_affiliation_strings":["Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India"],"affiliations":[{"raw_affiliation_string":"Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India","institution_ids":["https://openalex.org/I64295750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031168014","display_name":"Sayan Poddar","orcid":"https://orcid.org/0000-0002-7192-293X"},"institutions":[{"id":"https://openalex.org/I64295750","display_name":"Indian Institute of Technology Indore","ror":"https://ror.org/01hhf7w52","country_code":"IN","type":"education","lineage":["https://openalex.org/I64295750"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sayan Poddar","raw_affiliation_strings":["Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India"],"affiliations":[{"raw_affiliation_string":"Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India","institution_ids":["https://openalex.org/I64295750"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5090815521","display_name":"Parimal Kar","orcid":"https://orcid.org/0000-0001-8451-9739"},"institutions":[{"id":"https://openalex.org/I64295750","display_name":"Indian Institute of Technology Indore","ror":"https://ror.org/01hhf7w52","country_code":"IN","type":"education","lineage":["https://openalex.org/I64295750"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Parimal Kar","raw_affiliation_strings":["Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India. parimal@iiti.ac.in","Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India"],"affiliations":[{"raw_affiliation_string":"Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India. parimal@iiti.ac.in","institution_ids":["https://openalex.org/I64295750"]},{"raw_affiliation_string":"Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India","institution_ids":["https://openalex.org/I64295750"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5076764398"],"corresponding_institution_ids":["https://openalex.org/I157725225","https://openalex.org/I64295750"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.9345,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.71126492,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":95},"biblio":{"volume":"38","issue":"1","first_page":"8","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13095","display_name":"Plant-based Medicinal Research","score":0.9925000071525574,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T13095","display_name":"Plant-based Medicinal Research","score":0.9925000071525574,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9817000031471252,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9805999994277954,"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":0.6864242553710938},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5090734362602234},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.49580392241477966},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.4906691312789917},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.462619811296463},{"id":"https://openalex.org/keywords/helix","display_name":"Helix (gastropod)","score":0.4427207410335541},{"id":"https://openalex.org/keywords/janus-kinase","display_name":"Janus kinase","score":0.414340078830719},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2621028423309326},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.23102006316184998},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.08126074075698853}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6864242553710938},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5090734362602234},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.49580392241477966},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.4906691312789917},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.462619811296463},{"id":"https://openalex.org/C2778530040","wikidata":"https://www.wikidata.org/wiki/Q1937315","display_name":"Helix (gastropod)","level":3,"score":0.4427207410335541},{"id":"https://openalex.org/C112392421","wikidata":"https://www.wikidata.org/wiki/Q903451","display_name":"Janus kinase","level":3,"score":0.414340078830719},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2621028423309326},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.23102006316184998},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.08126074075698853},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C2779965526","wikidata":"https://www.wikidata.org/wiki/Q308841","display_name":"Snail","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000076722","descriptor_name":"Drug Development","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000076722","descriptor_name":"Drug Development","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000076722","descriptor_name":"Drug Development","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000076722","descriptor_name":"Drug Development","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000076722","descriptor_name":"Drug Development","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D053614","descriptor_name":"Janus Kinase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053614","descriptor_name":"Janus Kinase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053614","descriptor_name":"Janus Kinase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053614","descriptor_name":"Janus Kinase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053614","descriptor_name":"Janus Kinase 2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-023-00548-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-023-00548-8","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:38324213","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38324213","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.46000000834465027,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G8822956565","display_name":null,"funder_award_id":"DST/NSM/R&D_HPC_Applications/2021/03.18","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"}],"funders":[{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":97,"referenced_works":["https://openalex.org/W95014119","https://openalex.org/W154122761","https://openalex.org/W1178456644","https://openalex.org/W1968427979","https://openalex.org/W1968984443","https://openalex.org/W1970103851","https://openalex.org/W1970174659","https://openalex.org/W1970308473","https://openalex.org/W1975580333","https://openalex.org/W1976096319","https://openalex.org/W1994941561","https://openalex.org/W1996612906","https://openalex.org/W1999218213","https://openalex.org/W2002117801","https://openalex.org/W2008295144","https://openalex.org/W2012136986","https://openalex.org/W2013239221","https://openalex.org/W2025439513","https://openalex.org/W2026623751","https://openalex.org/W2031060692","https://openalex.org/W2035266068","https://openalex.org/W2038532826","https://openalex.org/W2045694062","https://openalex.org/W2052420692","https://openalex.org/W2058391436","https://openalex.org/W2065601509","https://openalex.org/W2065838297","https://openalex.org/W2067174909","https://openalex.org/W2068535486","https://openalex.org/W2073590531","https://openalex.org/W2079398727","https://openalex.org/W2086221920","https://openalex.org/W2094795801","https://openalex.org/W2103325328","https://openalex.org/W2106140689","https://openalex.org/W2106571571","https://openalex.org/W2107238748","https://openalex.org/W2118460316","https://openalex.org/W2130479394","https://openalex.org/W2132173287","https://openalex.org/W2132629607","https://openalex.org/W2139362357","https://openalex.org/W2141032550","https://openalex.org/W2144775933","https://openalex.org/W2147993766","https://openalex.org/W2156373035","https://openalex.org/W2159659449","https://openalex.org/W2160451368","https://openalex.org/W2163749653","https://openalex.org/W2164270482","https://openalex.org/W2167617907","https://openalex.org/W2281797001","https://openalex.org/W2311078281","https://openalex.org/W2330799739","https://openalex.org/W2332712348","https://openalex.org/W2335200606","https://openalex.org/W2336705691","https://openalex.org/W2404280981","https://openalex.org/W2481496926","https://openalex.org/W2515356632","https://openalex.org/W2527296494","https://openalex.org/W2528968729","https://openalex.org/W2620112591","https://openalex.org/W2742461723","https://openalex.org/W2744122781","https://openalex.org/W2746556026","https://openalex.org/W2776388396","https://openalex.org/W2778514431","https://openalex.org/W2895840496","https://openalex.org/W2897597765","https://openalex.org/W2898962162","https://openalex.org/W2920097960","https://openalex.org/W2921808963","https://openalex.org/W2922340164","https://openalex.org/W2950292741","https://openalex.org/W2971838865","https://openalex.org/W2996901210","https://openalex.org/W2996960886","https://openalex.org/W3020863653","https://openalex.org/W3028330589","https://openalex.org/W3089757372","https://openalex.org/W3093438779","https://openalex.org/W3093822515","https://openalex.org/W3116747438","https://openalex.org/W3133842805","https://openalex.org/W3135534391","https://openalex.org/W3155976598","https://openalex.org/W3160136853","https://openalex.org/W4200419232","https://openalex.org/W4211093390","https://openalex.org/W4214550210","https://openalex.org/W4220801398","https://openalex.org/W4224265247","https://openalex.org/W4229440397","https://openalex.org/W4310056709","https://openalex.org/W4313824842","https://openalex.org/W4379618362"],"related_works":["https://openalex.org/W4245832179","https://openalex.org/W4377691578","https://openalex.org/W4213433512","https://openalex.org/W4363645306","https://openalex.org/W3179775266","https://openalex.org/W4381685142","https://openalex.org/W2979754363","https://openalex.org/W2908728730","https://openalex.org/W2029369517","https://openalex.org/W2069857733"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}