The statistical-mechanics study for the distribution of water molecules in aquaporin

Saree Phongphanphanee; Norio Yoshida; Fumio Hirata

doi:10.1016/j.cplett.2007.10.046

The statistical-mechanics study for the distribution of water molecules in aquaporin

Saree Phongphanphanee, Norio Yoshida, Fumio Hirata

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

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	https://doi.org/10.1016/j.cplett.2007.10.046
Publication status	Published - Nov 26 2007
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.10.046

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title = "The statistical-mechanics study for the distribution of water molecules in aquaporin",

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.",

author = "Saree Phongphanphanee and Norio Yoshida and Fumio Hirata",

note = "Funding Information: This work is supported by the Grant-in Aid for Scientific Research on Priority Area of {\textquoteleft}Water and Biomolecules{\textquoteright} 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] .",

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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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JF - Chemical Physics Letters

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The statistical-mechanics study for the distribution of water molecules in aquaporin

Abstract

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