Postdoctoral Researcher Shingo Ito


2016 Ph.D. (Science) Nagoya University, Japan
2013 M.A. (Physics) Nagoya University, Japan
2011 B.S. (Physics) Nagoya University, Japan


2019 – present Postdoctoral Researcher, RIKEN, Theoretical Molecular Science Laboratory, Japan.
2018 – 2019 Postdoctoral Researcher, Boston University, U.S.
2016 – 2018 Postdoctoral Researcher, Nagoya University, Japan


Biophysical Society of Japan


  1. Reaction mechanism of enzyme
  2. Development of free energy calculation
  3. Development of molecular dynamics simulation packages


  1. Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests.
    N. Ousaka, S. Yamamoto, H. Iida, T. Iwata, S. Ito, Y. Hijikata, S. Irle, and E. Yashima*
    Nat. Commum., 10, 1457 (2019).

  2. Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile.
    S. Ito, Y. Wang, Y. Okamoto*, S. Irle*
    J. Chem. Phys., 149, 072332 (2018).

  3. Implementation of replica-exchange umbrella sampling in GAMESS.
    S. Ito, D. G. Fedorov, Y. Okamoto*, S. Irle*
    Comput. Phys. Commum., 228, 152-162 (2018).

  4. Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package.
    S. Ito, S. Irle, Y. Okamoto*
    Comput. Phys. Commum., 204, 1-10 (2016).

  5. QM/MM free energy simulations: recent progress and challenges.
    X. Lu, D. Fang, S. Ito, Y. Okamoto, V. Ovchinnikov, Q. Cui*
    Mol. Sim., 42, 1056-1078 (2016).