分子集合系計算科学セミナーを 7/4 に開催
題目：Multiscale simulation-guided enzyme nano-structure design for catalysis enhancement
講師：Chia-en Chang博士（カリフォルニア大学リバーサイド校化学科 教授）
日時：7月4日（木）14：00ー
場所：ハイブリッド開催（大阪大学豊中キャンパス基礎工学研究棟講義室A403，Zoom）
要旨：Enzyme catalysis incorporated into pharmaceutical or chemical manufacturing can be environmentally more friendly and efficient than traditional synthesis with solely organic and inorganic reagents. Chemical conjugation of DNA, protein, or polymer scaffolds to an enzyme is a widely used strategy to enhance enzyme stability and activity. A central challenge in the design of such systems is a fundamental understanding of the effects of scaffold position on the desired enzyme property. In this presentation, we will talk about using a combined computational and experimental approach to develop and validate a predictive model for biocatalytic activity enhancement. We will show that the substrate concentration can be increased locally by chemical conjugation of DNAs which also contributes to overall rate enhancement. The results highlight the importance of the non-specific intermolecular attractions and effective substrate concentration in catalysis. They shed light on strategies for engineering conjugated nanostructures for various applications. If time allowed, we will also discuss a recently developed deep learning model to enhance protein conformation sampling.
