Research Associate, Theory & Modeling and Supramolecular Nanoscale Assembly

Dr. Yamazaki is a theoretical chemist with strong experience in theoretical and computational methods of electronic structure theory (describing the movement of electrons) and of the molecular liquid state theory (describing the movement of molecules in solution).

He has been involved in the methodological development and application of advanced methods of liquid state theory of molecular liquids, for describing chemical activities in liquids. He also works on multiple-scale modeling of organic nanotubular supramolecules in solutions, a method that focuses on the macroscopic system consists of an infinite number of molecules with the microscopic intermolecular interactions fully taken into account.

His work is part of a collaborative project of Theory and Modeling research led by Dr. Andriy Kovalenko and Supramolecular Nanoscale Assembly research led by Dr. Hicham Fenniri.

Of special interest to Dr. Yamazaki are methods and applications for:

• Synthetic organic rosette nanotubes in solution (Two DNA bases self-assemble into discs that stack to form tubes)
• Proteins in solution: protein activity like folding needs to take place in solution, otherwise the protein loses its shape and function
• Statistical mechanical theory of molecular solvation (The attraction and association of molecules of a liquid with the molecules or ions of dissolved in it)

Employment

• Research Associate, NINT, National Research Council, Edmonton, Alberta. 2006-Present.
• Postdoctoral Fellow, NINT / University of Alberta, National Research Council, Edmonton, Alberta. 2004-2006.
• Postdoctoral Fellow of National Research Grid Initiative (NAREGI), Institute for Molecular Science, Aichi, Japan. 2003-2004.
• Postdoctoral Fellow of JSPS Research for the Future Program, Institute for Molecular Science, Aichi, Japan. 2002-2003.

Education

• PhD, Department of Functional Molecular Science, The Graduate University for Advanced Studies, Japan. 2002.
• M.Sc., Department of Chemistry, Hiroshima University, Japan. 1999.
• B.Sc., Department of Chemistry, Hiroshima University, Japan. 1997.

Highlights

• Multi-scale theory for self-assembly and conformational stability of supramolecular nanoarchitectures in solution.^{1, 2} Theoretical analysis and prediction of rosette nanotube formation.
• Statistical mechanical theory for solvation structure, thermodynamics, and volumetrics of macromolecules and biomolecules.³ Investigation of co-solvent effect on pressure-denaturation of protein.
• Multi-scale, ab initio and statistical physical methods of molecule in solution.^{4, 5} Theory of NMR chemical shift in solution and implementation of quantum solute-solvent interaction in RISM-SCF theory.

References
1. J. Am. Chem. Soc. (2005) 127, 8307-8309.
2. J. Am. Chem. Soc. (2007) 129, 5735-5743.
3. J. Phys. Chem. B, (2007) 111, 1206-1212.
4. J. Chem. Phys. (2001) 115, 8949-8957.
5. J. Chem. Phys. (2003) 119, 6663-6670.

Contact Information

11421 – Saskatchewan Drive
NINT, Room 2-012
Edmonton, AB T6G 2M9

Phone:780-641-1719
Fax: 780-641-1601
E-mail: takeshi.yamazaki@nrc-cnrc.gc.ca