Research Activities (brief)

Utilizing theoretical methods, such as quantum chemical calculations and molecular dynamics simulations, we are working on various aspects of liquid systems, biomolecules, and other condensed phase systems, particularly on their structural, dynamical, spectroscopic, and functional properties as well as the intermolecular interactions involved therein.

  • Interactions between Proteins and Solvents and/or Ligands
    The intermolecular interactions between proteins and solvent water molecules play an important role in their structural formations and functions. It is also known that some halogenated ligands interact with proteins by halogen bonding.
    In the vibrational (IR and Raman) spectra of proteins, there are some bands that provide us information on the structural and dynamical properties and the interactions with solvents and ligands. Electrostatic interactions and the behavior of electrons play especially important roles. We are conducting theoretical analyses on these points.

    J. Phys. Chem. B 122, 154-164 (2018).

    J. Phys. Chem. B 120, 1624-1634 (2016).

  • Behavior of Electrons and the Terahertz Spectral Intensities of Hydrogen-Bonding Systems
    Terahertz Spectroscopy is a promising powerful method for measuring the structures and dynamics of hydrogen-bonding systems. It is becoming clear that the behavior of electrons is intimately related to the spectral intensities. We are conducting theoretical analyses on this point, as well as the intensity generation mechanisms of the Raman spectra in the same low-frequency region.

    Phys. Chem. Chem. Phys. 20, 3029-3039 (2018).

    J. Chem. Theory Comput. 10, 1219-1227 (2014).

  • Structural Formation around Ions in Electrolyte Solutions
    One important subject in relation to the properties of electrolyte solutions is the structural formation around the ions.
    Especially in mixed-solvent systems, there are some cases where preferential solvation is taking place, contributing to the functional properties of the solutions. Shown below is an example where the preferential solvation in the solution of LiClO4 in propylene carbonate and diethyl carbonate was elucidated by Raman spectroscopy and theoretical analysis.
    Metal ions are also contained in some proteins, contributing to their functions in various ways. We are conducting theoretical analysis also on this point.

    ・M. G. Giorgini, K. Futamatagawa, H. Torii, M. Musso, and S. Cerini, J. Phys. Chem. Lett. 6, 3296-3302 (2015).

  • Related Basic Theories
    In relation to the subjects explained above, various studies on the related basic theories are also conducted.

    Phys. Chem. Chem. Phys. 18, 10081-10096 (2016).

    J. Comput. Chem. 31, 107-116 (2010).
    AIP Conference Proceedings 1504, 228-239 (2012).