研究実績の概要 |
The role of intrinsically disordered region (IDR) in enzymatic reactions was elucidated, using multiscale computational approach. This includes classical and enhanced sampling molecular dynamics (MD) simulations and Quantum mechanical (QM) calculations. MD results show IDR induce large fluctuation in an engineered Chrosimate Mutase active site, allowing for a necessary substrate reorganization to form reactive complex. QM calculations confirmed the role of IDR in lowering the reaction barrier. The results shed the light on an unrecognized role of structural disorder in enzymatic reactions. Furthermore, new method to enhance domain motion was proposed and applied to study conformational transition in SARS-CoV-2.
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