Dr Jiayun Pang

Jiayun Pang BSc, PGCert HE, MPhil, PhD

Dr Jiayun Pang

Jiayun Pang
BSc, PGCert HE, MPhil, PhD

Senior Lecturer, Computational Chemistry

Department of Pharmaceutical, Chemical & Environmental Sciences

Faculty of Engineering & 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.

, , and () . Molecular Simulation. Taylor and Francis. pp. 434-445. ISSN 0892-7022 ISSN 0892-7022

, , , and () . Bioscience Reports. Portland Press. ISSN 0144-8463 ISSN 0144-8463

, , and () . Molecular Pharmaceutics. ACS Publications. pp. 1040-1049. ISSN 1543-8384 ISSN 1543-8384

, and () . Chemistry - A European Journal. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. pp. 11390-11401. ISSN 0947-6539 ISSN 0947-6539

, , , , and () . International Journal of Pharmaceutics. Elsevier B.V.. pp. 199-208. ISSN 0378-5173 ISSN 0378-5173

, , , and () . Journal of the American Chemical Society. ACS Publications. pp. 2367-2377. ISSN 0002-7863 ISSN 0002-7863

, , , and () . Journal of the American Chemical Society. ACS Publications. pp. 2367-2377. ISSN 0002-7863 ISSN 0002-7863

, , , , , and () . Proteins: Structure, Function, and Bioinformatics. John Wiley & Sons, Inc.,. pp. 602-615. ISSN 0887-3585 ISSN 0887-3585

, , , and () . The Journal of Biological Chemistry. American Society for Biochemistry and Molecular Biology. pp. 29584-93. ISSN 0021-9258 ISSN 0021-9258

, , and () . ChemComm. RSC Publishing. pp. 3104-3106. ISSN 1359-7345 ISSN 1359-7345

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