{"id":"https://openalex.org/W1980691438","doi":"https://doi.org/10.1155/2012/541594","title":"Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site","display_name":"Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site","publication_year":2012,"publication_date":"2012-01-01","ids":{"openalex":"https://openalex.org/W1980691438","doi":"https://doi.org/10.1155/2012/541594","mag":"1980691438","pmid":"https://pubmed.ncbi.nlm.nih.gov/22649481"},"language":"en","primary_location":{"id":"doi:10.1155/2012/541594","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2012/541594","pdf_url":"https://downloads.hindawi.com/journals/cmmm/2012/541594.pdf","source":{"id":"https://openalex.org/S36980176","display_name":"Computational and Mathematical Methods in Medicine","issn_l":"1748-670X","issn":["1748-670X","1748-6718"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869"],"host_organization_lineage_names":["Hindawi Publishing Corporation"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Mathematical Methods in Medicine","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://downloads.hindawi.com/journals/cmmm/2012/541594.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001684544","display_name":"Hymavati","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152674","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/0418yqg16","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210152674"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Hymavati","raw_affiliation_strings":["Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, Punjab 160 062, S.A.S Nagar, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, Punjab 160 062, S.A.S Nagar, India","institution_ids":["https://openalex.org/I4210152674"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086039900","display_name":"Vivek Kumar","orcid":"https://orcid.org/0000-0001-7536-9281"},"institutions":[{"id":"https://openalex.org/I4210152674","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/0418yqg16","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210152674"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vivek Kumar","raw_affiliation_strings":["Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, Punjab 160 062, S.A.S Nagar, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, Punjab 160 062, S.A.S Nagar, India","institution_ids":["https://openalex.org/I4210152674"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003529334","display_name":"M. Elizabeth Sobhia","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152674","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/0418yqg16","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210152674"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"M. Elizabeth Sobhia","raw_affiliation_strings":["Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, Punjab 160 062, S.A.S Nagar, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, Punjab 160 062, S.A.S Nagar, India","institution_ids":["https://openalex.org/I4210152674"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5003529334"],"corresponding_institution_ids":["https://openalex.org/I4210152674"],"apc_list":{"value":2100,"currency":"USD","value_usd":2100},"apc_paid":{"value":2100,"currency":"USD","value_usd":2100},"fwci":0.0,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.07608943,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"2012","issue":null,"first_page":"1","last_page":"11"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12533","display_name":"Aldose Reductase and Taurine","score":0.9997000098228455,"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/T12533","display_name":"Aldose Reductase and Taurine","score":0.9997000098228455,"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/T12094","display_name":"Hemoglobin structure and function","score":0.9984999895095825,"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/T12964","display_name":"Diet, Metabolism, and Disease","score":0.9965999722480774,"subfield":{"id":"https://openalex.org/subfields/2712","display_name":"Endocrinology, Diabetes and Metabolism"},"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/ligand","display_name":"Ligand (biochemistry)","score":0.7787506580352783},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6364363431930542},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5799373984336853},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.53900146484375},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.5382003784179688},{"id":"https://openalex.org/keywords/biomolecule","display_name":"Biomolecule","score":0.514067530632019},{"id":"https://openalex.org/keywords/drug-design","display_name":"Drug design","score":0.47379443049430847},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.4521702229976654},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.449527382850647},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.449008971452713},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.445008248090744},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.2514744699001312},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.24445179104804993},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.19793987274169922},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.17866545915603638},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08682844042778015},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.06912237405776978},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.06792855262756348}],"concepts":[{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.7787506580352783},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6364363431930542},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5799373984336853},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.53900146484375},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.5382003784179688},{"id":"https://openalex.org/C49853544","wikidata":"https://www.wikidata.org/wiki/Q206229","display_name":"Biomolecule","level":2,"score":0.514067530632019},{"id":"https://openalex.org/C192071366","wikidata":"https://www.wikidata.org/wiki/Q2991682","display_name":"Drug design","level":2,"score":0.47379443049430847},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.4521702229976654},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.449527382850647},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.449008971452713},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.445008248090744},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2514744699001312},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.24445179104804993},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19793987274169922},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.17866545915603638},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08682844042778015},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06912237405776978},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.06792855262756348},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000449","descriptor_name":"Aldehyde Reductase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000449","descriptor_name":"Aldehyde Reductase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000449","descriptor_name":"Aldehyde Reductase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000449","descriptor_name":"Aldehyde Reductase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000449","descriptor_name":"Aldehyde Reductase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000449","descriptor_name":"Aldehyde Reductase","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"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":"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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","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":"D048909","descriptor_name":"Diabetes Complications","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D048909","descriptor_name":"Diabetes Complications","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D048909","descriptor_name":"Diabetes Complications","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1155/2012/541594","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2012/541594","pdf_url":"https://downloads.hindawi.com/journals/cmmm/2012/541594.pdf","source":{"id":"https://openalex.org/S36980176","display_name":"Computational and Mathematical Methods in Medicine","issn_l":"1748-670X","issn":["1748-670X","1748-6718"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869"],"host_organization_lineage_names":["Hindawi Publishing Corporation"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Mathematical Methods in Medicine","raw_type":"journal-article"},{"id":"pmid:22649481","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22649481","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and mathematical methods in medicine","raw_type":null},{"id":"pmh:oai:doaj.org/article:13721991283947c9b4795071c102a7ed","is_oa":false,"landing_page_url":"https://doaj.org/article/13721991283947c9b4795071c102a7ed","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":"Computational and Mathematical Methods in Medicine, Vol 2012 (2012)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:3356870","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3356870","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Comput Math Methods Med","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1155/2012/541594","is_oa":true,"landing_page_url":"https://doi.org/10.1155/2012/541594","pdf_url":"https://downloads.hindawi.com/journals/cmmm/2012/541594.pdf","source":{"id":"https://openalex.org/S36980176","display_name":"Computational and Mathematical Methods in Medicine","issn_l":"1748-670X","issn":["1748-670X","1748-6718"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319869","host_organization_name":"Hindawi Publishing Corporation","host_organization_lineage":["https://openalex.org/P4310319869"],"host_organization_lineage_names":["Hindawi Publishing Corporation"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Mathematical Methods in Medicine","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5099999904632568,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1980691438.pdf","grobid_xml":"https://content.openalex.org/works/W1980691438.grobid-xml"},"referenced_works_count":20,"referenced_works":["https://openalex.org/W255996521","https://openalex.org/W1604507293","https://openalex.org/W1998450805","https://openalex.org/W2029667189","https://openalex.org/W2039659179","https://openalex.org/W2039781258","https://openalex.org/W2044437167","https://openalex.org/W2047544230","https://openalex.org/W2066787645","https://openalex.org/W2071874717","https://openalex.org/W2077856004","https://openalex.org/W2085964646","https://openalex.org/W2096773810","https://openalex.org/W2106140689","https://openalex.org/W2130172139","https://openalex.org/W2132629607","https://openalex.org/W2322256252","https://openalex.org/W2340948203","https://openalex.org/W2426890963","https://openalex.org/W4252910375"],"related_works":["https://openalex.org/W2375593122","https://openalex.org/W2605692782","https://openalex.org/W2539722882","https://openalex.org/W2142728655","https://openalex.org/W36558656","https://openalex.org/W1974559214","https://openalex.org/W2090043682","https://openalex.org/W2527383792","https://openalex.org/W2885829397","https://openalex.org/W4311517410"],"abstract_inverted_index":{"Water":[0],"molecules":[1,42,91,104],"play":[2],"a":[3,11,14,48],"crucial":[4],"role":[5,28,38,74],"in":[6,29,43,78,92,113,121],"mediating":[7],"the":[8,35,44,53,63,73,86,107,114,126],"interaction":[9],"between":[10],"ligand":[12,111],"and":[13,25,37,99,128,132],"macromolecule.":[15],"The":[16,116],"solvent":[17],"environment":[18],"around":[19],"such":[20],"biomolecule":[21],"controls":[22],"their":[23],"structure":[24,66],"plays":[26],"important":[27],"protein-ligand":[30,79],"interactions.":[31],"An":[32],"understanding":[33],"of":[34,39,47,55,68,75,89,102,109],"nature":[36,88],"these":[40],"water":[41,77,90,103],"active":[45],"site":[46],"protein":[49],"could":[50],"greatly":[51],"increase":[52],"efficiency":[54],"rational":[56,122],"drug":[57],"design":[58],"approaches.":[59],"We":[60],"have":[61],"performed":[62],"comparative":[64],"crystal":[65,76],"analysis":[67],"aldose":[69],"reductase":[70],"to":[71,124],"understand":[72],"interaction.":[80,97],"Molecular":[81],"dynamics":[82],"simulation":[83],"has":[84],"shown":[85],"versatile":[87],"bridge":[93,136],"H":[94],"bonding":[95],"during":[96],"Occupancy":[98],"life":[100,133],"time":[101,134],"depend":[105],"on":[106],"type":[108],"cocrystallized":[110],"present":[112],"structure.":[115],"information":[117],"may":[118],"be":[119],"useful":[120],"approach":[123],"customize":[125],"ligand,":[127],"thereby":[129],"longer":[130],"occupancy":[131],"for":[135],"H-bonding.":[137]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}