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.

Teaching | Current

BIOSCI 106 - Foundations of Biochemistry
BIOSCI 220 - Quantitative Biology (S2 coordinator)
BIOSCI 702 - Modelling Biological Processes

Postgraduate supervision

Current PhD students:

Aparajita Chakraborty
Jack Copping
Anjali Krishna
Susanne Gottfried (Massey University; co-supervisor)

Current MSc students:

Sebastian Dunn

Former PhD students:

2020 Shamim Shadfar
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


Current postdoctoral research fellows:

Alex Popinga
Shamim Shadfar

Current research assistant/intern/summer students:

Sam Thompson
Dominik Lange-Nawka

Previous postdoctoral research fellows:

Xavier Periole (2019-2021)
Ivan Welsh (2018-2019)
Thomas Collier (2017-2018)

Previous research assistant/intern/summer students:

Aayush Chaudhary (2020-2021)
Colton Randall (2020)
Chad Eichler (2018-2019)
Tuaha Mufti (2018-2019)
Hong Yang (2018)
Jonathan Chan (2018)

Committees/Professional groups/Services


Digital Life Institute (co-Director)
Cellular, Molecular and Physiological Academic Group Leader

Associate Editor and Editorial Board member, Bioscience Reports

Australasian Biophysics Society (New Zealand representative)
Asia-Pacific Association of Theoretical and Computational Chemists Board

New Zealand eScience Infrastructure Research Reference Group

University of Auckland Information Technologies Faculty Forum
University of Auckland Research Data Management Project Advisory Panel
University of Auckland Research Code of Conduct Reference Group

School of Biological Sciences Research Committee
Rotary National Science and Technology Forum

Lorne Proteins Conference Organising Committee
Session Chair and Organiser, ComBio
Federation of Australasian and Oceanian Biochemists and Molecular Biologists 2020 Congress Organising Committee (Programme Chair)
International Congress of Quantum Chemistry 2025 Organising Committee (Chair, Biomolecular Simulations satellite)

Faculty of Science Early Career Researcher Mentor
Maurice Wilkins Centre Early Career Researcher Mentor
Anders Young Investigator Award Panel
Woolf Fisher PhD Scholarship Panel


Royal Society Te Apārangi Early Career Researcher Forum Committee (2015-2018; co-Chair 2017-2018; Chair 2016-2017)
Royal Society Te Apārangi Mentoring Guidelines Working Group (Chair; 2016-2017)
Royal Society Te Apārangi Gene Editing Expert Advice Panel (2016-2019)
Royal Society Te Apārangi Council (2017-2019; co-opted Early Career Researcher member)
Royal Society Te Apārangi Code of Professional Standards and Ethics Working Group (2017-2018)
National Research Charter Working Group (2018-2020; Royal Society Te Apārangi representative)
Director and Board Member, DockBio startup company (2019-2020)
Faculty of Science Research Committee (2020; Rutherford Discovery Fellows representative)

Selected publications and creative works (Research Outputs)

As of 29 October 2020 there will be no automatic updating of 'selected publications and creative works' from Research Outputs. Please continue to keep your Research Outputs profile up to date.
  • 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: Anthony Poole

Contact details

Primary office location

Level 4, Room 411
New Zealand