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Resume (English only)
Academic Achievements
Published numerous academic papers covering research achievements from 1980 to 2025.
- Published a cover article in the Journal of the American Chemical Society
- Contributed to the AMBER 12 cover project
- Involved in the development or application of several software tools such as KECSA RF Model, MTK++/MCPB, HeatMap, DivCon, MC Error Estimation, QUICK, HECSP
Research Experience
Involved in multiple research projects, including but not limited to:
- Accurate quantum-centric simulations of supramolecular interactions
- Development of the Portal for Open Computational Metabolomics Tools (POMICS)
- Moving towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
- Molecular insights into substrate translocation in an elevator-type metal transporter
Background
Engaged in research at the interface between computational sciences and biology, focusing on computer-aided drug design (CADD), using free energy methods to compute relative and absolute free energies of biological processes, metal ion force field design, metalloenzymes and metal ion homeostasis, development and application of quantum mechanical methods to biological problems, and development of metabolomics workflows for NMR and CS computations.
Miscellany
Team members have visited many famous cities and regions around the world, such as Angkor, Istanbul, Petra, Alhambra, Greece, Barcelona, Florence, Rome, Pisa, etc., with photo records.