Associate Professor Jane Rosemary Allison

BSc Hons Canterbury, PhD Cambridge

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Associate Professor


I obtained a BSc (Hons) in Biochemistry from the University of Canterbury in 2003, conducting my Honours research with Prof. Juliet Gerrard, then did my PhD with Prof. Chris Dobson in the Department of Chemistry at Cambridge University as an inaugural Woolf Fisher scholar. From 2007 until 2012, I worked as a postdoctoral research assistant in the computer-aided chemistry group of Prof. Wilfred van Gunsteren at the ETH in Zürich, Switzerland. I took up a Lectureship at Massey University in 2012, where I was also a member of the Centre for Theoretical Chemistry and Physics. I was promoted to Senior Lecturer in 2014 and to Associate Professor in 2017, and awarded a Rutherford Discovery Fellowship in 2015. In 2018, I moved to become an Associate Professor at the University of Auckland. I am also an Associate Investigator with the Biomolecular Interaction Centre at the University of Canterbury, and with the Maurice Wilkins Centre for Molecular Biodiscovery.

Research | Current

My research involves the development and application of computational methods for exploring the conformational dynamics of proteins. Investigating the relationship between the physico-chemical nature of biological molecules and their behaviour, in terms of structure, dynamics and thermodynamics, is crucial for understanding the function and malfunction of biological systems. Computer simulations are extremely valuable for probing these aspects at both the detailed molecular and ensemble level, as well as uniquely allowing direct and simultaneous visualisation of structure and dynamics.

Postgraduate supervision

Current PhD students:

Shamim Shadfar
Aparajita Chakraborty
Jack Copping
Susanne Gottfried (Massey University; co-supervisor)

Former PhD students:

2018 Ashar Malik
2017 Ivan Welsh
2017 William Irvine
2017 Elisey Kobzev
2015 Lukas Wirz
2015 Davoud Zare (Victoria University of Wellington; co-supervisor)
2015 Tatyana Pichugina (University of Auckland; co-supervisor)
2014 Michael Bolech (co-supervisor)
2013 Mack Saraswat (co-supervisor)

Former MSc students:

2018 Ali Razzak (University of Auckland; co-supervisor)
2016 Dasha Draper (University of Southampton, UK; co-supervisor)
2015 William Irvine
2011 Gian-Peider Moll (ETH Zürich)


2016 - Thermofisher Award for Excellence in Molecular Biology
2015 - Rutherford Discovery Fellowship ($800,000 over 5 years)
2014 - Massey University Early Career Researcher Medal
          Massey University Early Career Researcher Award
2013 - Marsden FastStart Grant

Committees/Professional groups/Services

Royal Society Te Apārangi Council (co-opted Early Career Researcher member)
Royal Society Te Apārangi Early Career Researcher Forum Committee (currently: co-Chair; Chair 2016-2017)
Royal Society Te Apārangi Gene Editing Expert Advice Panel
Royal Society Te Apārangi Code of Professional Standards and Ethics Working Group
Royal Society Te Apārangi Mentoring Guidelines Working Group (Chair; 2016-1047)
Australasian Biophysics Society (New Zealand representative)
NeSI Research Reference Group

Selected publications and creative works (Research Outputs)

  • Crowther, J. M., Allison, J. R., Smolenski, G. A., Hodgkinson, A. J., Jameson, G. B., & Dobson, R. C. J. (2018). The self-association and thermal denaturation of caprine and bovine β-lactoglobulin. European biophysics journal : EBJ, 47 (7), 739-750. 10.1007/s00249-018-1300-8
  • Piggot, T. J., Allison, J. R., Sessions, R. B., & Essex, J. W. (2017). On the Calculation of Acyl Chain Order Parameters from Lipid Simulations. Journal of chemical theory and computation, 13 (11), 5683-5696. 10.1021/acs.jctc.7b00643
  • Wirz, L. N., & Allison, J. R. (2017). Block-restraining of residual dipolar couplings to allow fluctuating relative alignments of molecular subdomains. Progress in Biophysics and Molecular Biology, 128, 133-141. 10.1016/j.pbiomolbio.2017.02.006
  • Allison, J. R. (2017). Using simulation to interpret experimental data in terms of protein conformational ensembles. Current Opinion in Structural Biology, 43, 79-87. 10.1016/
  • van Gunsteren, W. F., Allison, J. R., Daura, X., Dolenc, J., Hansen, N., Mark, A. E., ... Smith, L. J. (2016). Deriving structural information from experimentally measured data on biomolecules. Angewandte Chemie International Edition, 55 (52), 15990-16010. 10.1002/anie.201601828
  • Lee, J., Joshi, N., Pasini, R., Dobson, R. C. J., Allison, J., & Leustek, T. (2016). Inhibition of Arabidopsis growth by the allelopathic compound azetidine-2-carboxylate is due to the low amino acid specificity of cytosolic prolyl-tRNA synthetase. The Plant journal : for cell and molecular biology, 88 (2), 236-246. 10.1111/tpj.13246
  • Zare, D., Allison, J. R., & McGrath, K. M. (2016). Molecular dynamics simulation of β-Lactoglobulin at different oil/water interfaces. Biomacromolecules, 17 (5), 1572-1581. 10.1021/acs.biomac.5b01709
  • Allison, J. R., Lechner, M., Hoeppner, M. P., & Poole, A. M. (2016). Positive selection or free to vary? Assessing the functional significance of sequence change using molecular dynamics. PloS one, 11 (2).10.1371/journal.pone.0147619
    Other University of Auckland co-authors: Ant Poole

Contact details

Primary office location

Level 2, Room 2014
New Zealand