BDACBDBACーFunction ー•binding partner•active conformation•affinity, kinetics …ーStructure ー•theoretical models•dynamics, flexibility•solvationFree energy calculation and sampling conformational ensemble for protein folding and protein-ligand bindingDeveloping coarse-grained model of biomolecule to study effects of post-translational modification (e.g. phosphorylation) on intermolecular interaction32intestinal microbiota Evaluation of bioregulatory function in in vitro and in vivoTo elucidate the mechanism underlying the bioregulatory function of foodAnalysis of Intestinal tissueAdipose tissueImmunohistological Analysis of immune cellanalysisMoleculeComputationalMolecular simulationDatabase analysisNew knowledge ofstructure-activity relationship StructuralBiologyBindingprocessmodification?signaling?Understandingligand-binding mechanismActivityBioinformatics,Biophysics, Molecular Dynamics Simulation, Molecular Modeling, Computational Structural BiologyKeywords・Food immunology・Functional food science・Intestinal microbiota・Probiotics・Fermented foodMoleculehasalotofpossibleconformationsatroomtemperature.Thereshouldbeabiologicallyactiveconformation.Theactiveconformationisinterestingandprovidesakeytointerpretthebiologicalfunction.However,itisdifficulttocharacterizethatconformation.Then,wehaveusedmoleculardynamicssimulationanddatabaseanalysistofigureouttherelationshipofmolecularconformationanddynamicswiththebiologicalactivitysuchasproteinfolding,ligandrecognition,post-translationalmodificationeffects,andligand-association/dissociationcontrol.Ourcurrenttopicsdescribedbelowhavebeenstudied.Itisthoughtthatexchangeofintestinalmicrobiotaactsasakeyfactorinhealthmaintenanceandpromotion.Theintestinalmicrobiotawasthoughttobeakeyfactorrelatedtothebioregulatoryfunctionoffood.Hence,wefocusedonidentifyingfoodcontributingtohealthmaintenanceandpromotionbystudyingthechangeinintestinalmicrobiotaviaintakeoffood.Searching new ligand-binding site from database based on similarity of local 3D structureEffect of functional food on intestinal microbiotaImmunomodulatory function of probioticsRelationship between structural information and Cfunction has been explored computationally.In silico study・Molecular modeling・ProgramingWe have developed molecular modeling and programing to study ligand-binding mechanism.Evaluationofthebioregulatoryfunctionoffoodtoelucidatethemechanismunderlyingthisfunction.(A)Hypoxia cell culture system (A)Analysis of intestinal microbiota by DGGE (B)(B)KojiUMEZAWAAssistantProfessor,Ph.D.Tasuku OGITAAssistant Professor, Ph.D.Biotechnology DivisionBiotechnology DivisionLaboratory of FunctionalMolecular DesignLaboratory of Molecular Biotechnology
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