YOKOI Shun (Biophysics 1st Lab., supervised by Associate Professor MITSUTAKE Ayori), a third-year doctoral student in the Physics Program of the Graduate School of Science and Technology, received the Student Prize at the 37th Annual Meeting of the Molecular Simulation Society of Japan, held from December 4–6, 2023, at Fukui Prefectural Hall.
Presentation subject
In “Computational Insights into the Activation Mechanism at the Orexin-2 Receptor Using Large-Scale Molecular Simulations,” the dynamics and intermediate states in the activation of the orexin-2 receptor, a sleep-related membrane protein, were analyzed using molecular simulation, a method for predicting the behavior of invisible biomolecules at the atomic level computationally, and using a protein database.
In particular, features corresponding to structural changes during activation were extracted from large-scale simulation data of different systems, including wild-type, mutants, and complexes with compounds, and these features were evaluated using quantitative indices such as distance and angle. The structure and sequence databases of G protein-coupled receptors (GPCRs) were used to discuss intracellular signaling selectivity. These results provided new computational insights into the activation and intermediate states of the orexin-2 receptor.
≪Japanese version≫
