{"id":"https://openalex.org/W1981101212","doi":"https://doi.org/10.1021/ci500520q","title":"Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation","display_name":"Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation","publication_year":2014,"publication_date":"2014-12-29","ids":{"openalex":"https://openalex.org/W1981101212","doi":"https://doi.org/10.1021/ci500520q","mag":"1981101212","pmid":"https://pubmed.ncbi.nlm.nih.gov/25545470"},"language":"en","primary_location":{"id":"doi:10.1021/ci500520q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500520q","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/A5034623738","display_name":"WenJuan Huang","orcid":null},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I40752897","display_name":"National Institute for Nanotechnology","ror":"https://ror.org/05c0g2426","country_code":"CA","type":"facility","lineage":["https://openalex.org/I40752897","https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"WenJuan Huang","raw_affiliation_strings":["Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada","National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada","institution_ids":["https://openalex.org/I154425047"]},{"raw_affiliation_string":"National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada","institution_ids":["https://openalex.org/I40752897"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077749071","display_name":"N. S. Blinov","orcid":"https://orcid.org/0000-0003-2638-8376"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I40752897","display_name":"National Institute for Nanotechnology","ror":"https://ror.org/05c0g2426","country_code":"CA","type":"facility","lineage":["https://openalex.org/I40752897","https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Nikolay Blinov","raw_affiliation_strings":["Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada","National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada","institution_ids":["https://openalex.org/I154425047"]},{"raw_affiliation_string":"National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada","institution_ids":["https://openalex.org/I40752897"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003573061","display_name":"David S. Wishart","orcid":"https://orcid.org/0000-0002-3207-2434"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I40752897","display_name":"National Institute for Nanotechnology","ror":"https://ror.org/05c0g2426","country_code":"CA","type":"facility","lineage":["https://openalex.org/I40752897","https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"David S. Wishart","raw_affiliation_strings":["Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2G8, Canada","Department of Computing Science, University of Alberta, Edmonton, AB T6G 2G8, Canada","National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2G8, Canada","institution_ids":["https://openalex.org/I154425047"]},{"raw_affiliation_string":"Department of Computing Science, University of Alberta, Edmonton, AB T6G 2G8, Canada","institution_ids":["https://openalex.org/I154425047"]},{"raw_affiliation_string":"National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada","institution_ids":["https://openalex.org/I40752897"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004675177","display_name":"Andriy Kovalenko","orcid":"https://orcid.org/0000-0001-5033-4314"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I40752897","display_name":"National Institute for Nanotechnology","ror":"https://ror.org/05c0g2426","country_code":"CA","type":"facility","lineage":["https://openalex.org/I40752897","https://openalex.org/I4210159778"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Andriy Kovalenko","raw_affiliation_strings":["Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada","National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada","institution_ids":["https://openalex.org/I154425047"]},{"raw_affiliation_string":"National Institute for Nanotechnology, 11421 Saskatchewan Dr., Edmonton, AB T6G 2M9, Canada","institution_ids":["https://openalex.org/I40752897"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5004675177"],"corresponding_institution_ids":["https://openalex.org/I154425047","https://openalex.org/I40752897"],"apc_list":null,"apc_paid":null,"fwci":1.1168,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.7612773,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"55","issue":"2","first_page":"317","last_page":"328"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.7754191756248474},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.686707615852356},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.649720311164856},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5691016316413879},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5084811449050903},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.46031448245048523},{"id":"https://openalex.org/keywords/maltose-binding-protein","display_name":"Maltose-binding protein","score":0.4454452097415924},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3889198899269104},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.188871830701828},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.18156316876411438},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16961371898651123},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07385227084159851},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07291015982627869}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7754191756248474},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.686707615852356},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.649720311164856},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5691016316413879},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5084811449050903},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.46031448245048523},{"id":"https://openalex.org/C2780676925","wikidata":"https://www.wikidata.org/wiki/Q24741276","display_name":"Maltose-binding protein","level":5,"score":0.4454452097415924},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3889198899269104},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.188871830701828},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.18156316876411438},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16961371898651123},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07385227084159851},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07291015982627869},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C123894998","wikidata":"https://www.wikidata.org/wiki/Q425158","display_name":"Fusion protein","level":4,"score":0.0},{"id":"https://openalex.org/C40767141","wikidata":"https://www.wikidata.org/wiki/Q285697","display_name":"Recombinant DNA","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058619","descriptor_name":"Maltose-Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058619","descriptor_name":"Maltose-Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058619","descriptor_name":"Maltose-Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500520q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500520q","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:25545470","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25545470","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:cisti-icist.nrc-cnrc.ca:cistinparc:23001600","is_oa":false,"landing_page_url":"https://nrc-publications.canada.ca/fra/voir/objet/?id=f8d89406-113d-481f-b97f-a9bc19e92c39","pdf_url":null,"source":{"id":"https://openalex.org/S7407055245","display_name":"NPARC","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":null,"raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.8399999737739563}],"awards":[{"id":"https://openalex.org/G2256955796","display_name":"University of Alberta - to develop protein-based metabolite biosensors to create a diagnostic test for pneumonia that is based on specific metabolite signatures found in u...","funder_award_id":"OPP1061221","funder_id":"https://openalex.org/F4320306137","funder_display_name":"Bill and Melinda Gates Foundation"}],"funders":[{"id":"https://openalex.org/F4320306137","display_name":"Bill and Melinda Gates Foundation","ror":"https://ror.org/0456r8d26"},{"id":"https://openalex.org/F4320319946","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":70,"referenced_works":["https://openalex.org/W1491824558","https://openalex.org/W1512810258","https://openalex.org/W1526205344","https://openalex.org/W1594136944","https://openalex.org/W1708448089","https://openalex.org/W1969434640","https://openalex.org/W1975304761","https://openalex.org/W1975818112","https://openalex.org/W1976623517","https://openalex.org/W1977924719","https://openalex.org/W1978809115","https://openalex.org/W1982030445","https://openalex.org/W1982305350","https://openalex.org/W1988390479","https://openalex.org/W1988609569","https://openalex.org/W1992786240","https://openalex.org/W1994460417","https://openalex.org/W1994921798","https://openalex.org/W1996936646","https://openalex.org/W1998948060","https://openalex.org/W2000702472","https://openalex.org/W2002287050","https://openalex.org/W2002288024","https://openalex.org/W2005274401","https://openalex.org/W2005647584","https://openalex.org/W2022948355","https://openalex.org/W2031407535","https://openalex.org/W2034324727","https://openalex.org/W2037466487","https://openalex.org/W2045167826","https://openalex.org/W2045629276","https://openalex.org/W2047730466","https://openalex.org/W2064514012","https://openalex.org/W2064969595","https://openalex.org/W2065009334","https://openalex.org/W2067116292","https://openalex.org/W2070457843","https://openalex.org/W2071110580","https://openalex.org/W2072377889","https://openalex.org/W2077913084","https://openalex.org/W2079064092","https://openalex.org/W2079280953","https://openalex.org/W2080653934","https://openalex.org/W2090782346","https://openalex.org/W2090786343","https://openalex.org/W2094754077","https://openalex.org/W2098943363","https://openalex.org/W2102702844","https://openalex.org/W2105668062","https://openalex.org/W2110697653","https://openalex.org/W2110983237","https://openalex.org/W2122199548","https://openalex.org/W2124789466","https://openalex.org/W2130616267","https://openalex.org/W2131288855","https://openalex.org/W2133131542","https://openalex.org/W2134967712","https://openalex.org/W2135817448","https://openalex.org/W2141109380","https://openalex.org/W2144288821","https://openalex.org/W2145310386","https://openalex.org/W2147850116","https://openalex.org/W2154718360","https://openalex.org/W2155136555","https://openalex.org/W2162778938","https://openalex.org/W2167899447","https://openalex.org/W2171068265","https://openalex.org/W2329904418","https://openalex.org/W2330989754","https://openalex.org/W2333840293"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W2089507369","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W2498829061","https://openalex.org/W4323037679","https://openalex.org/W2322826137","https://openalex.org/W3175840220","https://openalex.org/W2049601662"],"abstract_inverted_index":{"Maltose-binding":[0],"protein":[1,6,161],"is":[2,133],"a":[3,20,52,58,91],"periplasmic":[4,14],"binding":[5,34,85,104,116,183,194],"responsible":[7],"for":[8],"transport":[9,25],"of":[10,16,22,30,40,71,83,90,98,106,158,178,192,196],"maltooligosaccarides":[11],"through":[12],"the":[13,23,31,41,67,81,87,96,107,111,115,124,136,140,149,155,159,163,170,176,190],"space":[15],"Gram-negative":[17],"bacteria,":[18],"as":[19],"part":[21],"ABC":[24],"system.":[26],"The":[27],"molecular":[28,69,112],"mechanisms":[29,82],"initial":[32],"ligand":[33,165],"and":[35,73,144,185],"induced":[36],"large":[37],"scale":[38],"motion":[39,152],"protein's":[42,150],"domains":[43],"still":[44],"remain":[45],"elusive.":[46],"In":[47],"this":[48,130],"study,":[49],"we":[50],"use":[51],"new":[53],"docking":[54,75],"protocol":[55],"that":[56,118,129],"combines":[57],"recently":[59],"proposed":[60],"explicit":[61],"water":[62,179],"placement":[63],"algorithm":[64],"based":[65],"on":[66,103,114],"3D-RISM-KH":[68],"theory":[70],"solvation":[72,145],"conventional":[74],"software":[76],"(AutoDock":[77],"Vina)":[78],"to":[79,86,189],"explain":[80],"maltotriose":[84,164],"apo-open":[88],"state":[89],"maltose-binding":[92,160],"protein.":[93],"We":[94,109,127,173],"confirm":[95],"predictions":[97],"previous":[99],"NMR":[100],"spectroscopic":[101],"experiments":[102],"modes":[105,195],"ligand.":[108],"provide":[110],"details":[113],"mode":[117],"was":[119],"not":[120],"previously":[121],"observed":[122],"in":[123,154,166,180],"X-ray":[125],"experiments.":[126],"show":[128],"mode,":[131],"which":[132],"defined":[134],"by":[135],"fine":[137],"balance":[138],"between":[139],"protein-ligand":[141],"direct":[142],"interactions":[143,187],"effects,":[146],"can":[147],"trigger":[148],"domain":[151],"resulting":[153],"holo-closed":[156],"structure":[157],"with":[162,169],"excellent":[167],"agreement":[168],"experimental":[171],"data.":[172],"also":[174],"discuss":[175],"role":[177],"blocking":[181],"unfavorable":[182],"sites":[184],"water-mediated":[186],"contributing":[188],"stability":[191],"observable":[193],"maltotriose.":[197]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":3}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
