How can we derive hydration water dynamics with incoherent neutron scattering and molecular dynamics simulation?
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- Nakagawa Hiroshi
- Hierarchical Structure Research Group, Materials Science Research Center, Japan Atomic Energy Agency
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- Kataoka Mikio
- Graduate School of Materials Science, Nara Institute of Science and Technology Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society (CROSS)
抄録
<p>Incoherent neutron scattering (INS) is one of the useful experimental methods for studying protein dynamics at the pico-nanosecond timescale. At this timescale, protein dynamics is highly coupled with hydration, which is observed as protein dynamical transition (PDT). INS is very sensitive to hydrogen atomic dynamics because of the large incoherent scattering cross section of hydrogen atom, and thus, the INS of a hydrated protein provides overall dynamic information about the protein, including hydration water. Separation of hydration water dynamics is essential for understanding hydration-related protein dynamics. H2O/D2O exchange is an effective method in the context of INS experiments for observing the dynamics of protein and hydration water separately. Neutron scattering is directly related to the van Hove space-time correlation function, which can be calculated quantitatively by performing molecular dynamics (MD) simulations. Diffusion and hydrogen bond dynamics of hydration water can be analyzed by performing MD simulation. MD simulation is useful for analyzing the dynamic coupling mechanism in hydration-related protein dynamics from the viewpoint of interpreting INS data because PDT is induced by hydration. In the present work, we demonstrate the methodological advantages of the H2O/D2O exchange technique in INS and the compatibility of INS and MD simulation as tools for studying protein dynamics and hydration water.</p>
収録刊行物
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- Biophysics and Physicobiology
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Biophysics and Physicobiology 16 (0), 213-219, 2019
一般社団法人 日本生物物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282752375011968
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- NII論文ID
- 130007752723
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- ISSN
- 21894779
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- 本文言語コード
- en
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- データソース種別
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- JaLC
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- KAKEN
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- 抄録ライセンスフラグ
- 使用不可