{"id":"https://openalex.org/W1985925228","doi":"https://doi.org/10.1021/ci200159g","title":"Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38\u03b1 MAP Kinase","display_name":"Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38\u03b1 MAP Kinase","publication_year":2011,"publication_date":"2011-11-18","ids":{"openalex":"https://openalex.org/W1985925228","doi":"https://doi.org/10.1021/ci200159g","mag":"1985925228","pmid":"https://pubmed.ncbi.nlm.nih.gov/22097958"},"language":"en","primary_location":{"id":"doi:10.1021/ci200159g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200159g","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/A5056516932","display_name":"Ying Yang","orcid":"https://orcid.org/0000-0001-9252-5071"},"institutions":[{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ying Yang","raw_affiliation_strings":["State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou 730000, China","State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University Lanzhou 730000 China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry, Lanzhou University, Lanzhou 730000, China","institution_ids":["https://openalex.org/I76214153"]},{"raw_affiliation_string":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University Lanzhou 730000 China","institution_ids":["https://openalex.org/I76214153"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112891253","display_name":"Yulin Shen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210088494","display_name":"Gansu Province Computing Center","ror":"https://ror.org/003wq4h14","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210088494"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yulin Shen","raw_affiliation_strings":["Gansu Computing Center, Lanzhou 730030, China"],"affiliations":[{"raw_affiliation_string":"Gansu Computing Center, Lanzhou 730030, China","institution_ids":["https://openalex.org/I4210088494"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054987508","display_name":"Huanxiang Liu","orcid":"https://orcid.org/0000-0002-9284-3667"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Huanxiang Liu","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5037785133","display_name":"Xiaojun Yao","orcid":"https://orcid.org/0000-0002-8974-0173"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xiaojun Yao","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5056516932"],"corresponding_institution_ids":["https://openalex.org/I76214153"],"apc_list":null,"apc_paid":null,"fwci":2.0846,"has_fulltext":false,"cited_by_count":68,"citation_normalized_percentile":{"value":0.86579536,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"51","issue":"12","first_page":"3235","last_page":"3246"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11533","display_name":"Melanoma and MAPK Pathways","score":0.9995999932289124,"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/T11533","display_name":"Melanoma and MAPK Pathways","score":0.9995999932289124,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13779","display_name":"Cancer Mechanisms and Therapy","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/2734","display_name":"Pathology and Forensic Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.8403221964836121},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7033437490463257},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.64009028673172},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4818776547908783},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.4606791138648987},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4346255660057068},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.42559102177619934},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4231144189834595},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4138534963130951},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.36781585216522217},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.35795164108276367},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.30005329847335815},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.27653273940086365},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.26772966980934143},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2566832900047302},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.18199750781059265},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12847620248794556}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.8403221964836121},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7033437490463257},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.64009028673172},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4818776547908783},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.4606791138648987},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4346255660057068},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42559102177619934},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4231144189834595},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4138534963130951},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.36781585216522217},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.35795164108276367},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30005329847335815},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.27653273940086365},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.26772966980934143},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2566832900047302},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18199750781059265},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12847620248794556},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000068877","descriptor_name":"Imatinib Mesylate","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068877","descriptor_name":"Imatinib Mesylate","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068877","descriptor_name":"Imatinib Mesylate","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077157","descriptor_name":"Sorafenib","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077157","descriptor_name":"Sorafenib","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077157","descriptor_name":"Sorafenib","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001549","descriptor_name":"Benzamides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001549","descriptor_name":"Benzamides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001549","descriptor_name":"Benzamides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001557","descriptor_name":"Benzenesulfonates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001557","descriptor_name":"Benzenesulfonates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001557","descriptor_name":"Benzenesulfonates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007192","descriptor_name":"Indenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007192","descriptor_name":"Indenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007192","descriptor_name":"Indenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009281","descriptor_name":"Naphthalenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009281","descriptor_name":"Naphthalenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009281","descriptor_name":"Naphthalenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D009536","descriptor_name":"Niacinamide","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009536","descriptor_name":"Niacinamide","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009536","descriptor_name":"Niacinamide","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D010671","descriptor_name":"Phenylurea Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010671","descriptor_name":"Phenylurea Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010671","descriptor_name":"Phenylurea Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D048308","descriptor_name":"Mitogen-Activated Protein Kinase 14","qualifier_ui":"Q000737","qualifier_name":"chemistry","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci200159g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200159g","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:22097958","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22097958","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},{"id":"pmh:oai:ir.lzu.edu.cn/:262010/76484","is_oa":false,"landing_page_url":"http://202.201.7.4:8080/handle/262010/76484","pdf_url":null,"source":{"id":"https://openalex.org/S4406923049","display_name":"Lanzhou University Institutional Repository","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8799999952316284,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W1549357029","https://openalex.org/W1964596754","https://openalex.org/W1965909642","https://openalex.org/W1967348240","https://openalex.org/W1968904047","https://openalex.org/W1975580333","https://openalex.org/W1976248779","https://openalex.org/W1976499671","https://openalex.org/W1988562891","https://openalex.org/W1992886947","https://openalex.org/W1995807192","https://openalex.org/W2000326956","https://openalex.org/W2001186853","https://openalex.org/W2004676220","https://openalex.org/W2008923823","https://openalex.org/W2009222632","https://openalex.org/W2009529127","https://openalex.org/W2014477572","https://openalex.org/W2016170092","https://openalex.org/W2028407122","https://openalex.org/W2028897659","https://openalex.org/W2030337358","https://openalex.org/W2031389500","https://openalex.org/W2032841832","https://openalex.org/W2035266068","https://openalex.org/W2037385653","https://openalex.org/W2037646736","https://openalex.org/W2039099155","https://openalex.org/W2042450501","https://openalex.org/W2042923741","https://openalex.org/W2043605426","https://openalex.org/W2048214699","https://openalex.org/W2054913176","https://openalex.org/W2057664120","https://openalex.org/W2060002448","https://openalex.org/W2061345986","https://openalex.org/W2062471223","https://openalex.org/W2065838297","https://openalex.org/W2066593231","https://openalex.org/W2067174909","https://openalex.org/W2069123478","https://openalex.org/W2070521563","https://openalex.org/W2071467777","https://openalex.org/W2071500926","https://openalex.org/W2076589414","https://openalex.org/W2079398727","https://openalex.org/W2081130105","https://openalex.org/W2090004346","https://openalex.org/W2092419949","https://openalex.org/W2092443343","https://openalex.org/W2097307439","https://openalex.org/W2103079623","https://openalex.org/W2106140689","https://openalex.org/W2115162045","https://openalex.org/W2117643210","https://openalex.org/W2118233996","https://openalex.org/W2119349031","https://openalex.org/W2129386377","https://openalex.org/W2130497867","https://openalex.org/W2131473290","https://openalex.org/W2139880162","https://openalex.org/W2143857558","https://openalex.org/W2144775933","https://openalex.org/W2147993766","https://openalex.org/W2149302140","https://openalex.org/W2149863287","https://openalex.org/W2157281740","https://openalex.org/W2162525969","https://openalex.org/W2164242115","https://openalex.org/W2164270482","https://openalex.org/W2166393142","https://openalex.org/W2170354954"],"related_works":["https://openalex.org/W2939998722","https://openalex.org/W2169750653","https://openalex.org/W2195592873","https://openalex.org/W1971782741","https://openalex.org/W3005062988","https://openalex.org/W2075777827","https://openalex.org/W4211217675","https://openalex.org/W2911329269","https://openalex.org/W2592466923","https://openalex.org/W1773535258"],"abstract_inverted_index":{"p38":[0,213,230],"MAP":[1],"kinase":[2,12,40,55,80],"is":[3,74],"a":[4,117,189],"promising":[5],"target":[6],"for":[7,60,205,222],"anti-inflammatory":[8],"treatment.":[9],"The":[10,111],"classical":[11],"inhibitors":[13],"imatinib":[14],"and":[15,21,62,90,134,152,165,176,195],"sorafenib":[16,196],"as":[17,19,35,156,208,210],"well":[18,209],"BI-1":[20,89],"BIRB-796":[22,91,203],"were":[23,94,103],"reported":[24],"to":[25,76,92,198,219],"bind":[26],"in":[27,49,200],"the":[28,50,57,77,83,121,125,140,149,180],"DFG-out":[29,43,67,181],"form":[30],"of":[31,52,64,66,79,86,120,124,143,183,192,212,226],"human":[32],"p38\u03b1,":[33],"known":[34],"type":[36,53,228],"II":[37,54,229],"or":[38],"allosteric":[39,72],"inhibitors.":[41,127,214,231],"Although":[42],"conformation":[44,68,182],"has":[45],"attracted":[46],"great":[47],"interest":[48],"design":[51,225],"inhibitors,":[56],"structural":[58,136],"requirements":[59],"binding":[61,84,113,129,150,197],"mechanism":[63],"stabilization":[65],"remain":[69],"unclear.":[70],"As":[71],"inhibition":[73],"important":[75,168],"selectivity":[78,211],"inhibitor,":[81],"herein":[82],"modes":[85],"imatinib,":[87,194],"sorafenib,":[88],"p38\u03b1":[93,199],"investigated":[95],"by":[96,105,170],"molecular":[97,106],"dynamics":[98],"simulation.":[99],"Binding":[100],"free":[101,130],"energies":[102,131],"calculated":[104],"mechanics/Poisson-Boltzmann":[107],"surface":[108],"area":[109],"method.":[110],"predicted":[112],"affinities":[114],"can":[115],"give":[116],"good":[118],"explanation":[119],"activity":[122],"difference":[123],"studied":[126],"Furthermore,":[128],"decomposition":[132],"analysis":[133,137,191],"further":[135],"indicate":[138],"that":[139],"dominating":[141],"effect":[142],"van":[144],"der":[145],"Waals":[146],"interaction":[147],"drives":[148],"process,":[151],"key":[153],"residues,":[154],"such":[155],"Lys53,":[157],"Gly71,":[158],"Leu75,":[159],"Ile84,":[160],"Thr106,":[161],"Met109,":[162],"Leu167,":[163],"Asp168,":[164],"Phe169,":[166],"play":[167],"roles":[169],"forming":[171],"hydrogen":[172],"bond,":[173],"salt":[174],"bridge,":[175],"hydrophobic":[177],"interactions":[178],"with":[179,202],"p38\u03b1.":[184],"Finally,":[185],"we":[186],"also":[187],"conducted":[188],"detailed":[190],"BI-1,":[193],"comparison":[201],"exploited":[204],"gaining":[206],"potency":[207],"These":[215],"results":[216],"are":[217],"expected":[218],"be":[220],"useful":[221],"future":[223],"rational":[224],"novel":[227]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":11},{"year":2016,"cited_by_count":10},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":9}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}