Academic Profile

Academic Profile

Asst Prof Hajime Hirao

Nanyang Assistant Professor (NTU)

Division of Chemistry & Biological Chemistry
School of Physical & Mathematical Sciences
College of Science

Phone: (+65)65922644
Office: SPMS-CBC-04-01

  • PhD The University of Tokyo 2004
  • MSc Kyoto University 2000
  • BSc Kyoto University 1998
Hajime Hirao is currently in CBC/SPMS, and his major research interest is in computational chemistry.
Research Interests
- Computational chemistry
- Bioinorganic chemistry
- Medicinal chemistry
Research Grant
  • Academic Research Fund Tier 1 (2014-)
  • Academic Research Fund Tier 1 (2015-) [by Ministry of Education (MOE)]
  • Academic Research Fund Tier 1 (2016-) [by Ministry of Education (MOE)]
Current Projects
  • Computational Bioinorganic Chemistry
  • Computational Studies of Enzymatic Inositol Synthesis Mechanisms
  • Detailed Computational Analyses of Protein Environmental Effects in Metalloenzymes
  • Development of Open-Source Software for Fast Density Functional Theory Calculations
  • Development of Portable Open-Source Software for Fast Molecular Dynamics Simulations
  • Direct Urea Synthesis Using Methanol as a Carbonyl Source: Computer-Aided Ligand and Catalyst Development
  • First-Principles Modeling Studies of Electronic, Magnetic, and Catalytic Properties of New Metal-Carbon Hybrid Nanostructured Materials
  • Multiscale Exploration of Mechanism-Based Inactivation of Human Cytochrome P450 Enzymes
  • Multiscale Modeling Studies of Metalloenzyme-Like Porous Coordination Polymers: Elucidation of Catalytic Mechanisms and Design
  • NAP Grant (Seed Funding) - Computational Elucidation of the Molecular Basis Underlying the Functions of Bioinorganic Systems Relevant to Human Health, Green Chemistry, and Biomimetic Catalyst Design

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