Postdoctoral Research Associate,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division

Education, Professional Experience, Activities, and Honors: Shinichiro Sugiki is a Postdoctoral Research Associate at the Oak Ridge National Laboratory (ORNL) with the Computational Chemical Sciences Group in the Computer Science and Mathematics Division. He received the degree of BSc in Chemistry from Kagoshima University (Kagoshima, Japan) in 1997. During his undergraduate studies, he studied micellar structures of alpha-omega type amphiphatic interfacial active agent under Dr. Maeda. He received the degree of MSc in quantum chemistry from Hiroshima University (Hiroshima, Japan) in 1999. During his study under Dr. Imamura and Aoki at Hiroshima University, he studied the theoretical investigation of the crystal structure under high pressure. He received the degree of PhD in Material Science from Osaka Prefecture University (Osaka, Japan) in 2002. During his study under Dr. Kitaura at Osaka Prefecture University, He was involved in the development of the method to calculate a large molecular system (Fragment MO Method). After he got PhD, he joined JST project(2002-2004), which is entitled "Ab Initio Approach to Nanoscale Dynamics of DNA", as research fellow under Dr. Sekino at Toyohashi University of Technology.

Interests and Expertise: Theoretical and computational chemistry, linear scaling algorithm, Density Functional Theory, Biomolecule, DNA transcription.

Relevant Publications:

1. S. Sugiki, M. Matsuoka, R. Usuki, Y. Sengoku, N. Kurita, H. Sekino, S. Tanaka "Density Functional Calculations on the Interaction between Catabolite Activator Protein and Cyclic AMP Using the Fragment Molecular Orbital Method", J. Theor. and Comp. Chem. (APCTCC special issue), 4 (2005) 1.
2. S. Hirata, M. Valiev, M. Dupuis, S. S. Xantheas, S. Sugiki, H. Sekino "Fast electron correlation methods for molecular clusters in the ground and exited states", Mol. Phys.(Special Issue for Professor Rodney J. Bartlett), in press.
3. Y. Sengoku, M. Matsuoka, S. Sugiki, S. Tanaka, N. Kurita, H. Sekino "Electronic properties of DNA by DFT based on fragment molecular orbital method", J. Comp. Aided Chem.,5(2004)1.
4. S. Sugiki, N. Kurita, Y. Sengoku, H. Sekino "Fragment Molecular Orbital Method with Density Functional Theory and DIIS Convergence Acceleration ", Chem. Phys. Lett.,382(2003)611.
5. H. Sekino, Y. Sengoku, S. Sugiki and N. Kurita "Molecular orbital analysis based on fragment molecular orbital scheme", Chem. Phys. Lett.,378(2003)589.
6. S. Sugiki, Y. Aoki, A. Imamura "A quantum chemical study on the phase transition from a ƒÎ-conjugated stacking system to a covalent bonding system", J. Mol. Structure(THEOCHEM), 579(2002) 45.
7. K. Kitaura, S. Sugiki, T. Nakano, Y. Komeji, M. Uebayashi "Analytical energy gradients of the Fragment MO method at the Hartree-Fock level", Chem. Phys. Lett.,336(2001)163.

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