B.Sc.,University of Queensland, 1986; Ph.D., Monash University, 1992; Postdoctoral Research, ETH, Zurich, 1992-1994; Postdoctoral Research, Ohio State University, 1994-1996; Postdoctoral Fellow, RSC, Australian National University, 1996-1998; Research Fellow, RSC, Australian National University, 1998-2000.
Tel: (65)-6516-2846 | Fax: (65)-6779-1691
My research area is in the understanding and accurate description, via computational chemistry, of inter- and intra-molecular interactions. Ultimately the understanding and description will be applied to the dynamics of large systems like proteins and nucleic acids. Specific foci are:
Ref: Collins, M. A.; Bettens, R. P. A. Energy-Based Molecular Fragmentation Methods. Chem. Rev. 2015, 115, 5607-5642.
In the highlighted review we surveyed the numerous energy-based molecular fragmentation methods in the literature, including our own Combined Fragmentation Method. These fragmentation methods allow for the theoretical study of large chemical systems, such as molecular clusters and biomolecules, by decreasing the computational cost. The large chemical system is broken up into small fragments and the fragments are selectively interacted to recover the energetics of the original system. The review discusses how various fragmentation methods break up the molecule and the choice of interactions between fragments. We also reviewed the possible applications including prediction of NMR, crystal structures and reaction mechanisms.
Below: (A) Fragmentation methods break up a molecule into small fragments and interacts these fragments to recover the original system. (B) This allows for the study of the properties of large chemical systems, for example mapping out the electrostatic potential of a large protein to discover potential target sites for drug design.