Centre for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.
Department of Biological Sciences and Centre for Molecular Simulation, University of Calgary, Calgary T2N 1N4, Canada.
Biophys Chem. 2024 Jun;309:107231. doi: 10.1016/j.bpc.2024.107231. Epub 2024 Mar 29.
Nanodisc technology is increasingly being used in structural, biochemical and biophysical studies of membrane proteins. The computational approaches have revealed many important features of nanodisc assembly, structures and dynamics. Therefore, we reviewed the application of computational approaches, especially molecular modeling and molecular dyncamics (MD) simulations, to characterize nanodiscs, including the structural models, assembly and disassembly, protocols for modeling, structural properties and dynamics, and protein-lipid interactions in nanodiscs. More amazing computational studies about nanodiscs are looked forward to in the future.
纳米盘技术越来越多地被用于膜蛋白的结构、生化和生物物理研究。计算方法已经揭示了纳米盘组装、结构和动力学的许多重要特征。因此，我们综述了计算方法的应用，特别是分子建模和分子动力学（MD）模拟，来表征纳米盘，包括结构模型、组装和拆卸、建模方案、结构特性和动力学以及纳米盘中的蛋白-脂相互作用。未来还期待更多关于纳米盘的令人瞩目的计算研究。
