S1 Text - Exploring O2 Diffusion in A-Type Cytochrome c Oxidases: Molecular Dynamics Simulations Uncover Two Alternative Channels towards the Binuclear Site

Supporting information. This file includes 6 distinct sections: 1-Parameterization of the redox centers. 2- Protonation state of protonable residues at pH = 7.0. 3- Ccox inserted in a lipid membrane with explicit O2. 4- Ccox conformational drift during the MD simulations. 5- O2 diffusion in a DMPC membrane. 6- O2 molecules inside Ccox. (PDF)

补充材料。本文件包含6个独立章节：
1. 氧化还原中心的参数化设置
2. pH=7.0条件下可质子化残基的质子化状态
3. 嵌入含显式氧分子的脂质膜中的Ccox
4. 分子动力学（Molecular Dynamics，MD）模拟过程中Ccox的构象漂移
5. 氧分子在二肉豆蔻酰磷脂酰胆碱（Dimyristoylphosphatidylcholine，DMPC）膜中的扩散行为
6. Ccox内部的氧分子
（PDF格式）