Members

Postdoctoral Researcher Shingo Ito

EDUCATION

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

RESEARCH EXPERIENCES

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

PROFESSIONAL AFFILIATIONS

Biophysical Society of Japan

RESEARCH PROJECTS

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

PUBLICATIONS

  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).