Biography
Jingdan Chen is an undergraduate of Chemistry at Wuhan University. His previous research centered on computational chemistry, ranging from DFT oriented asymmetric synthesis mechanism investigation to alchemical Molecular Dynamics for protein-ligand binding energy calculation.
While he would like to introduce computational chemistry to chemical discovery aggresively in the future study, to contribute to modern chemical workflow in factories or laboratories.
Outside the lab, he likes music, traveling and Japanese anime.
- Computational Chemistry
- Automatic Discovery
Undergraduate Student, 2020.09 - now
Wuhan University
Visiting Student, 2023.07 - 2023.10
Carleton University
Visiting Student, 2022.06 - 2022.08
Westlake Unviersity
Experience
Alchemical Molecular Dynamics for Modeling Protein-Ligand Binding:
- Determine absolute protein-ligand binding free energy change with Free Energy Perturbation theory which is implemented with NNP aided molecular dynamics.
Theoretical Investigation into Per-/Poly-fluoroalkyl Substances (PFASs) Degradation:
- Preliminarily developed the computational chemistry workflow and configured High-Performance Computing environment for Zhang’s lab.
- Conducted DFT calculation to investigate the spontaneous defluorination mechanism of various PFASs.
DFT oriented asymmetric catalyzation mechanism investigation:
- Theoretical studies to chiral phosphoric acid(CPA) catalyzed asymmetric decarboxylative protonation, clarified mechanisms and the origin of enantioselectivity with IGMH and ALMO-EDA.
- DFT-oriented cobalt complex catalytic mechanism and the nature of cobalt-radical interaction investigation, mainly concentrating on “Cobalt Catalyzed contra-Thermodynamic Positional Alkene Isomerization”.
