Elucidation of Structure–Function Relationship
of Biological Active-Sites and New Material Design by Molecular Simulation
Biological
active-sites are regulated by protein environments and show excellent functions
such as high-specific molecular recognitions and high-efficient catalysis. Our
objectives are to elucidate structure–function relationship of biological
active-sites by molecular simulations and to design new molecules utilizing the
relationship. In particular, we focus on the Mn4CaO5
cluster in photosystem II, which efficiently oxidize water to oxygen, and heme
cofactors, which show diverse biochemical functions in proteins.
[TARGET 1] Computational
determination and refinement of the 3D active-sites of
biomolecules
We determine the molecular and electronic
structures of unstable intermediates in the 3D active-sites of biomolecules
with molecular simulations. One of the targets is to determine oxidation states
and protonation patterns in the S0–S4 states of the Mn4CaO5
cluster in photosystem II.
[TARGERT 2] Elucidation
of structure–function
relationship of biological active-sites by molecular simulations
We
elucidate the structure–function relationship of biological active-sites by molecular
simulations and find the prerequisite factors for the biological functions such
as the efficient water oxidation of the Mn4CaO5
cluster in photosystem II and the variety of biochemical functions of heme in
proteins.
[TARGERT 3] Computational design of novel bio-inspired materials
Based on the obtained prerequisite factors for the
biological functions, we computationally design novel bio-inspired molecules
and materials.
Members
Principal Investigator |
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Yu TAKANO
Professor, Graduate School of Information Sciences, Hiroshima City University Research Field : computational biophysics Comment : Our objective is to elucidate structure–function relationship of
biological active sites by molecular simulations and to design new
molecules utilizing the relationship. URL:
http://www.bio.info.hiroshima-cu.ac.jp/eng/index.html |
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Co-Investigator |
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Hiroshi ISHIKITA
Professor, Research Center for Advanced Science and Technology, the University of Tokyo Research Field : Comment : URL: http://www.protein.rcast.u-tokyo.ac.jp/index_en.html |
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Collaborator
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Yasushige YONEZAWA
Professor, Institute of Advanced Technology, Kinki University
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Takahisa YAMATO
Associate Professor, Graduate School of Science, Nagoya University
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Yasuteru SHIGETA
Professor, Center for Computational Sciences, University of Tsukuba
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Katsumasa KAMIYA
Associate Professor, Center for Basic Education and Integrated Learning, Kanagawa Institute of Technology
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Mitsuo SHOJI
Assistant Professor, Center for Computational Sciences, Unversity of Tsukuba
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