XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Analysis for constructing protein nano-fiber including metal ions
Yu Komatsu,1 Shuhei Kawamoto,2 Takeshi Miyakawa,1 Ryota Morikawa,1 Masako Takasu,1 Satoshi Akanuma1 and Akihiko Yamagishi1
1School of Life Sciences, Tokyo University of Pharmacy and Life Sciences, Japan
2Graduate School of Natural Science & Technology, Kanazawa University, Japan
As materials used in nanotechnology, proteins can be applied to many fields. Our aim is to fabricate a nano-fiber using arbitrary proteins as maintaining their native structures. By inducing mutations in the adaptor proteins, hydrophobic and electrostatic interaction can be modified. By means of mixing the two proteins, the fiber may be organized spontaneously. As the materials of nano-fiber formation, we are testing three proteins: LARFH, Sulerythrin and IPMDH.
In this research, we analyzed the three proteins which are candidates for constructing a nano-fiber and investigated conditions that show high stability using molecular dynamics (MD). Sulerythrin contains two pairs of Zn2+ and Fe2+. We perform quantum calculation to investigate how these ions affect the stability as a fiber by quantum computing. Moreover, we perform umbrella sampling simulations to obtain PMF (Potential of Mean Force), from which binding energy Δ Gbind is calculated.

References
[1]S. Akanuma et al., J. Biochem, 147, 371 (2010)
[2]J. A. Lemkul et al., J. Phys. Chem. B, 114, 1652 (2010)


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