32 Molecular simulation Database analysis New knowledge of structure-activity relationship Laboratory of Functional Molecular Design Koji UMEZAWA Assistant Professor, Ph.D. Bioinformatics, Biophysics, Molecular Dynamics Simulation, Molecular Modeling, Computational Structural Biology Molecule has a lot of possible conformations at room temperature. There should be a biologically active conformation. The active conformation is interesting and provides a key to interpret the biological function. However, it is difficult to characterize that conformation. Then, we have used molecular dynamics simulation and database analysis to figure out the relationship of molecular conformation and dynamics with the biological activity such as protein folding, ligand recognition, post-translational modification effects, and ligand-association/dissociation control. Our current topics described below have been studied. • Free energy calculation and sampling conformational ensemble for protein folding and protein-ligand binding C D Relationship between structural information and function has been explored computationally. We have developed molecular modeling and programing to study ligand-binding mechanism. Biotechnology Division • Searching new ligand-binding site from database based on similarity of local 3D structure • Developing coarse-grained model of biomolecule to study effects of post-translational modification (e.g. phosphorylation) on intermolecular interaction Molecule Activity B Computational Biology Structural ・theoretical models ・dynamics, flexibility ・solvation ・binding partner ・active conformation ・affinity, kinetics … ー Function ー ー Structure ー Understanding ligand-binding mechanism Binding process ・Molecular modeling ・Programing in silico study modification? signaling? Laboratory of Molecular Biotechnology Tasuku OGITA Assistant Professor, Ph.D. Key word ・Food immunology ・Functional food science ・Intestinal microbiota ・Probiotics ・Fermented food It is thought that exchange of intestinal microbiota acts as a key factor in health maintenance and promotion. The intestinal microbiota was thought to be a key factor related to the bioregulatory function of food. Hence, we focused on identifying food contributing to health maintenance and promotion by studying the change in intestinal microbiota via intake of food. Effect of functional food on intestinal microbiota A B C D A B C Evaluation of the bioregulatory function of food to elucidate the mechanism underlying this function. Hypoxia cell culture system (A） Analysis of intestinal microbiota by DGGE（B） Biotechnology Division Immunomodulatory function of probiotics (A） (B） Analysis of immune cellAnalysis of intestinal microbiota Immunohistological analysisAdipose tissueIntestinal tissueTo elucidate the mechanism underlying the bioregulatory function of foodEvaluation of bioregulatory function in in vitro and in vivo
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