Abstract
The equilibrium distribution function of water in the aquaporin-Z is calculated based on the three-dimensional reference interaction site model theory. It is found that water in aquaporin-Z distributes continuously throughout the channel with the open structure, while the distribution has a conspicuous gap around the R189 side chain in the closed form. The gating mechanism of the channel is inferred from the water distribution. The method also provides information with respect to the distribution of hydrogen atoms of water inside the channel, which is important to investigate the conduction mechanism of molecules including protons in the channel.
| Original language | English |
|---|---|
| Pages (from-to) | 196-201 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 449 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - Nov 26 2007 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Fingerprint Dive into the research topics of 'The statistical-mechanics study for the distribution of water molecules in aquaporin'. Together they form a unique fingerprint.
Cite this
Phongphanphanee, S., Yoshida, N., & Hirata, F. (2007). The statistical-mechanics study for the distribution of water molecules in aquaporin. Chemical Physics Letters, 449(1-3), 196-201. https://doi.org/10.1016/j.cplett.2007.10.046