Associate Professor LEE, Adrian Michael

(Deputy Director – Centre for Development of Teaching and Learning)




B. A., 1992, University of Cambridge; M. A., 1996, University of Cambridge; Ph. D., 1997, University of Cambridge; Postdoctoral Research Associate 1996-2002, University of Cambridge; Singapore Millennium Foundation Fellow, 2002-2004, National University of Singapore.

Contact Information

Office: MD1-17-03J
Tel: (65)-6516-5130 | Fax: (65)-6779-1691
Email: chmaml@nus.edu.sg



Recognition and Achievements

NASA Achievement Award, NASA, 1996

 

Research Interests

Atmospheric Science and Computational Chemistry

The bulk of my research involves the use of numerical models to study the present state of the atmosphere and its evolution. Of particular concern is the evolution of ozone in the atmosphere. 

In the stratosphere, ozone acts as a shield preventing potentially lethal ultraviolet radiation reaching the biosphere. In this region of the atmosphere, ozone has been declining and my research in this area has focused on understanding the development and future evolution of the Antarctic Ozone Hole. A significant result of my research has been to establish the fact that climate change induced by greenhouse gases will delay the future recovery of the ozone hole despite the expected decline in halocarbons following the implementation of the Montreal Protocol.

In the troposphere, ozone is the most irritant of the common air pollutants and exposure to large concentrations causes inflammation of the respiratory tract and morphological changes in the lung. Studies indicate that monthly-averaged ozone concentrations will exceed 130 parts per billion over large parts of Southeast Asia towards the end of the century well in excess of recommended thresholds to exposure. My research has attempted to assess the environmental impact and economic cost of the present behaviour and the future evolution of tropospheric ozone and other greenhouse gases. The strategy has been to couple a two-dimensional chemistry-climate model to an environmental macroeconomic model. This model is being used to identify long-term abatement strategies at minimum economic cost.

On a more theoretical level, I am also interested in calculating, from first principals, rate coefficients for some of the more important atmospherically significant reactions.

 

Research Highlight

Ref: Bettens, R. P. A.; Lee, A. M. On the accurate reproduction of ab initio interaction energies between an enzyme and substrate. Chem. Phys. Lett. 2007, 449, 341-346.

This study reports the fragmentation of an entire enzyme and substrate and shows that the majority of the small fragment molecule interactions can be accurately evaluated without the need to compute the ab initio interaction energy. The perturbation approach presented in this work indicates the possibility to perform accurate first principles molecular dynamics in systems as large as proteins. The −0.018 a.u. isosurface of the electrostatic potential for the influenza neuraminidase tetramer computed from first principles via energy-based molecular fragmentation. This isosurface reveals that the most energetically favorable approach of an anion to the tetramer is only along a path that leads to a region of the enzyme that includes the active site and secondary binding site for sialic acid.

 

Teaching Contributions

  • CM4238 Selected Topics in Physical Chemistry

 

Representative Publications

  • Lee, A. M.; Bettens, R. P. A. First Principles NMR Calculations by Fragmentation. J. Phys. Chem. A. 2007, 111, 5111-5115.
  • Bettens, R. P. A.; Lee, A. M. A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations. J. Phys. Chem. A. 2006, 110, 8777-8785.
  • Lee, A. M.; Roscoe, H. K.; Jones, A. E.; Haynes, P. H.; Shuckburgh, E. F.; Morrey, M. W.; Pumphrey, H. C. The Impact of the Mixing Properties within the Antarctic Stratospheric Vortex on Ozone Loss in Spring. J. Geophys. Res. 2001, 106, 3203-3211.
  • Roscoe, H. K.; Jones, A. E.; Lee, A. M. Midwinter Start to Antarctic Ozone Depletion: Evidence from Observations and Models. Science 1997, 278, 93-96.
  • Wales, D. J.; Lee, A. M. Structure and Rearrangements of Small Trapped-Ion Clusters. Phys. Rev. A. 1993, 47, 380-393.