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 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
The statistical-mechanics study for the distribution of water molecules in aquaporin. / Phongphanphanee, Saree; Yoshida, Norio; Hirata, Fumio.
In: Chemical Physics Letters, Vol. 449, No. 1-3, 26.11.2007, p. 196-201.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The statistical-mechanics study for the distribution of water molecules in aquaporin
AU - Phongphanphanee, Saree
AU - Yoshida, Norio
AU - Hirata, Fumio
PY - 2007/11/26
Y1 - 2007/11/26
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=36048956113&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=36048956113&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.10.046
DO - 10.1016/j.cplett.2007.10.046
M3 - Article
AN - SCOPUS:36048956113
VL - 449
SP - 196
EP - 201
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -