TY - JOUR
T1 - The statistical-mechanics study for the distribution of water molecules in aquaporin
AU - Phongphanphanee, Saree
AU - Yoshida, Norio
AU - Hirata, Fumio
N1 - Funding Information:
This work is supported by the Grant-in Aid for Scientific Research on Priority Area of ‘Water and Biomolecules’ from the Ministry of Education in Japan (MONBUKAGAKUSHO). We are also grateful to the support by the grant from the Next Generation Supercomputing Project, Nanoscience Program of the ministry. Molecular graphics images were produced using the UCSF Chimera package [34] .
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.
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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 -