Research School of Biology, Australian National University, Canberra, ACT, Australia.
Methods Mol Biol. 2022;2402:131-141. doi: 10.1007/978-1-0716-1843-1_11.
Molecular dynamics (MD) simulations have become a widely used tool in the scientific community for understanding molecular scale phenomena that are challenging to address with wet-lab techniques. Coarse-grained simulations, in which multiple atoms are combined into single beads, allow for larger systems and longer time scales to be explored than atomistic techniques. Here, we describe the procedures and equipment required to set up coarse-grained simulations of membrane-bound proteins in a lipid bilayer that can mimic many membrane environments.
分子动力学（MD）模拟已成为科学界广泛使用的工具，用于理解用湿实验室技术难以解决的分子尺度现象。粗粒化模拟将多个原子组合成单个珠子，允许探索比原子技术更大的系统和更长的时间尺度。在这里，我们描述了在脂质双层中设置膜结合蛋白的粗粒化模拟所需的程序和设备，这些模拟可以模拟许多膜环境。
