Jiayun Pang

Dr Jiayun Pang BSc, PGCert HE, MPhil, PhD

Senior Lecturer, Computational Chemistry

Key details

Dr Jiayun Pang

Senior Lecturer, Computational Chemistry

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)

Research / Scholarly interests

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.

Recent publications


Yin, Lina , Guan, Ting, Cheng, Jie, Pan, Dongchao , Lu, Jinyang , Huang, Jiahui , Wu, Jiaqi , Chen, Xiaoli , You, Taiyun , Huo, Xuting (2022), Manipulations of phenylnorbornyl palladium species for multicomponent construction of a bridged polycyclic privileged scaffold. Nature Research. In: , , , . Nature Research, Communications Chemistry, 5: 140 (1) 2399-3669 (Online) (doi: https://doi.org/10.1038/s42004-022-00759-4).

Vivoli, Mirella , Pang, Jiayun, Harmer, Nicholas J. (2017), A half-site multimeric enzyme achieves its cooperativity without conformational changes. Nature Publishing Group. In: , , , . Nature Publishing Group, Scientific Reports, 7: 16529 (1) ISSN: 2045-2322 (Print), 2045-2322 (Online) (doi: https://doi.org/10.1038/s41598-017-16421-2).

Tong, Xiaoxue , Busk, Peter Kamp, Lange, Lene, Pang, Jiayun (2016), New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: A molecular dynamics simulation study. Taylor and Francis. In: , , , . Taylor and Francis, Molecular Simulation, 42 (5) . pp. 434-445 ISSN: 0892-7022 (Print), 1029-0435 (Online) (doi: http://dx.doi.org/10.1080/08927022.2015.1059938).

Wang, Qi , Ang, Swee Kim, Ceh-Pavia, Efrain, Pang, Jiayun , Lu, Hui (2015), Role of tryptophan residues of Erv1: Trp95 and Trp183 are important for its folding and oxidase function. Portland Press. In: , , , . Portland Press, Bioscience Reports, 35: e00244 (4) ISSN: 0144-8463 (Print), 1573-4935 (Online) (doi: https://doi.org/10.1042/BSR20150144) NB Item availability restricted.

Maniruzzaman, Mohammed , Pang, Jiayun, Morgan, David J., Douroumis, Dennis (2015), Molecular modelling as a predictive tool for the development of solid dispersions. ACS Publications. In: , , , . ACS Publications, Molecular Pharmaceutics, 12 (4) . pp. 1040-1049 ISSN: 1543-8384 (Print), 1543-8392 (Online) (doi: https://doi.org/10.1021/mp500510m) NB Item availability restricted.

Pang, Jiayun , Scrutton, Nigel S., Sutcliffe, Michael J. (2014), Quantum mechanics/molecular mechanics studies on the mechanism of action of cofactor pyridoxal 5'-phosphate in ornithine 4,5-aminomutase. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. In: , , , . WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, Chemistry - A European Journal, 20 (36) . pp. 11390-11401 ISSN: 0947-6539 (Print), 1521-3765 (Online) (doi: http://dx.doi.org/10.1002/chem.201402759) NB Item availability restricted.