{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360004233234494464.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/jp2037203"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/jp2037203"}},{"identifier":{"@type":"PMID","@value":"21740054"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Experimental and Theoretical Study on the Intermolecular Complex Formation Between Trehalose and Benzene Compounds in Aqueous Solution"}],"description":[{"notation":[{"@value":"The uniqueness of trehalose as a stress protectant may exist in its potential amphiphilic character capable of interacting with both hydrophilic and hydrophobic partners in aqueous solution. To address this issue, we here investigated the interaction between trehalose and aromatic compounds. NMR measurements, including (1)H-(1)H NOESY spectra, provide direct evidence for the formation of stable intermolecular complexes of trehalose with benzene (or p-cresol) in aqueous solution. In addition, corresponding theoretical evidence is provided by calculating the potential mean force as a function of the distance between trehalose and benzene. In the energy minimum structure, the benzene molecule is located only around the hydrophobic side of trehalose where the first hydration shell is not formed. Therefore, it can be concluded that benzene binds to trehalose in a fashion in which dehydration penalty is minimized. Finally, we discuss the possible biological roles of the trehalose-benzene interaction discovered here."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380004233234494467","@type":"Researcher","foaf:name":[{"@value":"Kota Sakakura"}],"jpcoar:affiliationName":[{"@value":"Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233234494465","@type":"Researcher","foaf:name":[{"@value":"Atsutoshi Okabe"}],"jpcoar:affiliationName":[{"@value":"Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233234494466","@type":"Researcher","foaf:name":[{"@value":"Kazuyuki Oku"}],"jpcoar:affiliationName":[{"@value":"Glycosciene Institute, Research Center, Hayashibara Biochemical Laboratories, Inc., 675-1 Fujisaki, Okayama 702-8006, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233234494464","@type":"Researcher","foaf:name":[{"@value":"Minoru Sakurai"}],"jpcoar:affiliationName":[{"@value":"Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"15206106"},{"@type":"EISSN","@value":"15205207"}],"prism:publicationName":[{"@value":"The Journal of Physical Chemistry B"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2011-07-22","prism:volume":"115","prism:number":"32","prism:startingPage":"9823","prism:endingPage":"9830"},"reviewed":"false","url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/jp2037203"}],"createdAt":"2011-07-09","modifiedAt":"2023-04-14","foaf:topic":[{"@id":"https://cir.nii.ac.jp/all?q=Magnetic%20Resonance%20Spectroscopy","dc:title":"Magnetic Resonance Spectroscopy"},{"@id":"https://cir.nii.ac.jp/all?q=Molecular%20Conformation","dc:title":"Molecular Conformation"},{"@id":"https://cir.nii.ac.jp/all?q=Trehalose","dc:title":"Trehalose"},{"@id":"https://cir.nii.ac.jp/all?q=Water","dc:title":"Water"},{"@id":"https://cir.nii.ac.jp/all?q=Molecular%20Dynamics%20Simulation","dc:title":"Molecular Dynamics Simulation"},{"@id":"https://cir.nii.ac.jp/all?q=Solutions","dc:title":"Solutions"},{"@id":"https://cir.nii.ac.jp/all?q=Benzene%20Derivatives","dc:title":"Benzene Derivatives"}],"project":[{"@id":"https://cir.nii.ac.jp/crid/1040000782028168832","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"20118006"},{"@type":"JGN","@value":"JP20118006"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PLANNED-20118006/"}],"notation":[{"@language":"ja","@value":"溶液論と計算科学的手法によるABCトランスポータの構造変化と機能発現機構の解明"},{"@language":"en","@value":"Elucidation of the functional mechanism of ABC transporters using computer simulations"}]},{"@id":"https://cir.nii.ac.jp/crid/1040282257048746240","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"21370068"},{"@type":"JGN","@value":"JP21370068"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21370068/"}],"notation":[{"@language":"ja","@value":"トレハロースとLEAタンパク質の機能から探る生物の極限乾燥耐性の分子機構"},{"@language":"en","@value":"Molecular mechanism of the desiccation tolerance induced by trehalose and LEA proteins in anhydrobiotic organisms"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360011142929893632","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Development and testing of a general amber force field"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011143565248896","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Physiological roles of trehalose in bacteria and yeasts: a comparative analysis"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292618844259840","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose Accumulation during Cellular Stress Protects Cells and Cellular Proteins from Damage by Oxygen Radicals"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292619462201216","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Conformational analysis of trehalose disaccharides and analogues using MM3"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292619709331968","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Crystal structure of the catalytic domain of a thermophilic endocellulase"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292620542911872","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Structure and mechanism of endo/exocellulase E4 from Thermomonospora fusca"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292621590958336","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Crystal Structure of Thermostable Family 5 Endocellulase E1 from <i>Acidothermus cellulolyticus</i> in Complex with Cellotetraose<sup>,</sup>"}]},{"@id":"https://cir.nii.ac.jp/crid/1360565169057886080","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Molecular-Dynamics Study of Aqueous Solution of Trehalose and Maltose: Implication for the Biological Function of Trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574093800523392","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose, reserve and/or stress metabolite?"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855568640180096","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Calculation of the Potential of Mean Force for the Binding of Glucose to Benzene in Aqueous Solution"}]},{"@id":"https://cir.nii.ac.jp/crid/1360855569636218112","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Molecular dynamics with coupling to an external bath"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137044167982208","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose protects Saccharomyces cerevisiae from lipid peroxidation during oxidative stress"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137044519469568","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Solution conformations of .beta.,.beta.-trehalose and its C-disaccharide analog from optical rotation"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137044984420480","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Stereochemistry of nonreducing disaccharides in solution"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137045028237312","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Combined NMR and Quantum Chemical Studies on the Interaction between Trehalose and Dienes Relevant to the Antioxidant Function of Trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1361418518882850304","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Ramachandran free-energy surfaces for disaccharides: trehalose, a case study"}]},{"@id":"https://cir.nii.ac.jp/crid/1361418519335798016","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Molecular Dynamics Studies of the Hydration of α,α-Trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699996407983232","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose differentially inhibits aggregation and neurotoxicity of beta-amyloid 40 and 42"}]},{"@id":"https://cir.nii.ac.jp/crid/1361981469562707584","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose reduces aggregate formation and delays pathology in a transgenic mouse model of oculopharyngeal muscular dystrophy"}]},{"@id":"https://cir.nii.ac.jp/crid/1362262944003437568","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose alleviates polyglutamine-mediated pathology in a mouse model of Huntington disease"}]},{"@id":"https://cir.nii.ac.jp/crid/1362262946073285760","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Interaction of water with α,α-trehalose in solution: molecular dynamics simulation approach"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544418350668032","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The crystal structure of anhydrous α,α-trehalose at −150°"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544419471145728","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Trehalose conformation in aqueous solution from optical rotation"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544419885318016","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Comparison of simple potential functions for simulating liquid water"}]},{"@id":"https://cir.nii.ac.jp/crid/1362544420516613888","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"How Homogeneous Are the Trehalose, Maltose, and Sucrose Water Solutions? An Insight from Molecular Dynamics Simulations"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825893866830848","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"NMR and Quantum Chemical Study on the OH···π and CH···O Interactions between Trehalose and Unsaturated Fatty Acids:  Implication for the Mechanism of Antioxidant Function of Trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1362825895528778368","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107368696769024","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Water interaction with α,α-trehalose: molecular dynamics simulation"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107369085139712","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Vitrification is essential for anhydrobiosis in an African chironomid,\n            <i>Polypedilum vanderplanki</i>"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107369087957376","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The crystal structure of α,α-trehalose dihydrate from three independent X-ray determinations"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107369166690304","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Inhibition of insulin amyloid formation by small stress molecules"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107370671389312","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"The Metabolism of α,α-Trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1363107370971366400","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Temperature Dependence of Molecular Conformation, Dynamics, and Chemical Shift Anisotropy of α,α-Trehalose in D<sub>2</sub>O by NMR Relaxation"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388843447745536","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"THE ROLE OF VITRIFICATION IN ANHYDROBIOSIS"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388845853786240","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Computer Simulation of the Cryoprotectant Disaccharide α,α-Trehalose in Aqueous Solution"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388846011894272","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Thermotolerance in Saccharomyces cerevisiae: the Yin and Yang of trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388846178626176","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388846242222848","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Quantum Mechanics Studies of the Intrinsic Conformation of Trehalose"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670318376534528","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Unique Similarity of the Asymmetric Trehalose Solid-State Hydration and the Diluted Aqueous-Solution Hydration"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670319235058176","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Effect of Trehalose on W7FW14F Apomyoglobin and Insulin Fibrillization:  New Insight into Inhibition Activity"}]},{"@id":"https://cir.nii.ac.jp/crid/1363670319667769088","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951795382792320","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Analysis of the Secondary Structure of β-Amyloid (Aβ42) Fibrils by Systematic Proline Replacement"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951796164321792","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Molecular dynamics simulations of trehalose as a ‘dynamic reducer’ for solvent water molecules in the hydration shell"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233270534702208","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Highly Polar Carbohydrates Stack onto DNA Duplexes via CH/π Interactions"}]},{"@id":"https://cir.nii.ac.jp/crid/1364233271118731520","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Molecular modelling of saccharide-lipid interactions"}]},{"@id":"https://cir.nii.ac.jp/crid/1390001206408245632","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Effect of Trehalose on Suppression of Trimethylamine-formation from Boiling Fish Meat."},{"@value":"トレハロースによる魚肉加熱時のトリメチルアミン生成抑制"},{"@language":"ja-Kana","@value":"トレハロース ニ ヨル ギョニク カネツジ ノ トリメチルアミン セイセイ ヨクセイ"}]},{"@id":"https://cir.nii.ac.jp/crid/1390001206410031360","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Inhibitory Effect of Trehalose on the Autoxidation of Unsaturated Fatty Acids by Water/Ethanol System."},{"@value":"水／エタノール系における不飽和脂肪酸の酸化に及ぼすトレハロースの影響"},{"@language":"ja-Kana","@value":"ミズ エタノールケイ ニ オケル フホウワ シボウサン ノ サンカ ニ オヨボス トレハロース ノ エイキョウ"}]},{"@id":"https://cir.nii.ac.jp/crid/1390282681405496320","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Dermal Cell Damage Induced by Topical Application of Non-Steroidal Anti-Inflammatory Drugs is Suppressed by Trehalose Co-Lyophilization in <i>Ex Vivo</i> Analysis"},{"@value":"Dermal Cell Damage Induced by Topical Application of Non-Steroidal Anti-Inflammatory Drugs is Suppressed by Trehalose Co-Lyophilization in Ex Vivo Analysis"}]},{"@id":"https://cir.nii.ac.jp/crid/1522262180374430720","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Trehalose suppresses antibody aggregation during the culture of Chinese hamster ovary cells"}]},{"@id":"https://cir.nii.ac.jp/crid/2120307889521103872","@type":"OtherWorks","resourceType":"学術雑誌論文(journal article)","relationType":["isIdenticalTo"],"jpcoar:relatedTitle":[{"@value":"Experimental and Theoretical Study on the Intermolecular Complex Formation Between Trehalose and Benzene Compounds in Aqueous Solution"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1021/jp2037203"},{"@type":"KAKEN","@value":"PRODUCT-11918031"},{"@type":"KAKEN","@value":"PRODUCT-12694002"},{"@type":"KAKEN","@value":"PRODUCT-12694039"},{"@type":"OPENAIRE","@value":"doi_dedup___::cee3e7f081232633522b5ed97b2a2ec4"},{"@type":"IRDB","@value":"oai:irdb.nii.ac.jp:00897:0004054167_isIdenticalTo_DOI_OBCSkqb8r2vAoya9vrqvcLPMkkl"},{"@type":"CROSSREF","@value":"10.1292/jvms.12-0502_references_DOI_U93oII2CCHmtlVeVWwiOataR3Tw"},{"@type":"CROSSREF","@value":"10.1016/j.jbiosc.2013.10.022_references_DOI_U93oII2CCHmtlVeVWwiOataR3Tw"}]}