主要論文

1. Sugita, Y., Ikeguchi, M., and Toyoshima, C.:
   "Insights into the relationship between Ca2+-affinity and shielding of bulk water in the Ca2+-pump from molecular dynamics simulations"
   Proc. Natl. Acad. Sci. USA, 107, 21465-21469 (2010).
2. Re, S., Imai, T., Jung, J., Ten-no, S., and Sugita, Y.:
   "Geometrically Associative Yet Electronically Dissociative Character in the Transition State of Enzymatic Reversible Phosphorylation"
   J. Comput. Chem., 32, 260-270 (2011).
3. Mori, T., Ishitani, R., Tsukazaki, T., Nureki, O., and Sugita, Y.:
   "Molecular Mechanisms Underlying the Early Stage of Protein Translocation through the Sec Translocon."
   Biochemistry, 49, 945-950 (2010).
4. Imai, T., and Sugita, Y.:
   "Dynamic Correlation between Pressure-Induced Protein Structural Transition and Water Penetration."
   J. Phys. Chem. B, 114, 2281-2286 (2010).
5. Imai, T., Oda, K., Kovalenko, A., Hirata, F., and Kidera, A.:
   "Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design"
   J. Am. Chem. Soc., 131, 12430-12440 (2009).
6. Miyashita, N., Straub, J.E., Thirumalai, D., and Sugita, Y.:
   "Transmembrane structures of amyloid precursor protein dimer predicted by replica-exchange molecular dynamics simulations."
   J. Am. Chem. Soc. 131, 3438-3439 (2009).
7. Miyashita, N., Straub, J.E., and Thirumalai, D.:
   "Structures of β-Amyloid Peptide 1-40, 1-42, and 1-55-the 672-726 Fragment of APP-in a Membrane Environment with Implications for Interactions with γ-Secretase"
   J. Am. Chem. Soc., 131, 17843-17852 (2009).
8. Tsukazaki, T., Mori, H., Fukai, S., Ishitani, R., Mori, T., Dohmae, N., Perederina, A., Sugita, Y., Vassylyev, D.G., Ito, K., and Nureki, O.:
   "Conformational transition of Sec machinery inferred from bacterial SecYE structures."
   Nature. 455, 988-992 (2008).

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