BSc, PGCert HE, MPhil, PhD
Senior Lecturer, Computational Chemistry
Department of Pharmaceutical, Chemical & Environmental Sciences
School of Science
Dr Jiayun Pang joined the School of Science at University of Greenwich in October 2011.
Dr Pang received her BSc Medicinal Chemistry from Shenyang Pharmaceutical University, China in 2001, and her PhD Computational Chemistry from the University of Birmingham in 2006. She then moved to the University of Manchester to work as a postdoctoral research associate.
- Royal Society of Chemistry Rita and John Cornforth Award (2009)
Our knowledge of enzyme-catalysed reactions has traditionally been gained from crystallography and solution studies. However, due to rapid developments in computer power and software, computational tools are playing an increasingly important role in obtaining an atomistic understanding of how enzymes achieve enormous rate accelerations.
The computational approaches can reveal aspects of a reaction that are difficult to access through experiment. Thus, combining the strength of the two can provide very detailed insight into enzyme catalysis, the knowledge of which could lead to the development of new drugs (most function as inhibitors of enzymes) and the design of efficient catalysts with many industrial applications.
Dr Pang's research aims at elucidating, from the quantum phenomenon to the macromolecular levels, fundamental mechanisms of enzyme activity. The current focus is to explore how protein dynamics - ranging from local atomic vibrations on a femto to picosecond time scale to larger global domain motions that typically occur on a time scale of micro to millisecond - intrinsically correlate with the catalytic process.
A variety of computational approaches are employed, with emphasis on the application of the combined QM/MM methods and the development of new methodology and algorithms to achieve more realistic simulation of complex enzyme-catalysed reactions and broadly chemically/biologically relevant events.
Morgan, David J.,
Mendham, Andrew P.,
Snowden, Martin J.
and Douroumis, Dennis (2013) Drug–polymer intermolecular interactions in hot-melt extruded solid dispersions.
Scrutton, Nigel S.
and Sutcliffe, Michael J. (2012) Large-scale domain conformational change is coupled to the activation of the Co–C bond in the B₁₂-dependent enzyme ornithine 4,5-aminomutase: a computational study.
Scrutton, Nigel S.,
de Visser, Sam P.
and Sutcliffe, Michael J. (2010) Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach.
Pudney, Christopher R.,
McGrory, Tom A.,
Sutcliffe, Michael J.
and Scrutton, Nigel S. (2009) Barrier compression enhances an enzymatic hydrogen-transfer reaction.
Scrutton, Nigel S.
and Sutcliffe, Michael J. (2008) Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase.