About me

I’m a Ph.D. student at the Australian National University, working with Associate Professor Megan O’Mara in molecular dynamics. My research focuses on improving various aspects of molecular dynamics research. My solutions range from creating a topology builder for polymers, to looking at neural networks for predicting the potential energy of molecular systems.

I enjoy teaching, and have been involved chemistry education since 2017. In 2019 I began to take an active role in developing course materials for a computational chemistry course. I am also chair of the chemistry Higher Degree by Research student committee.

I graduated from the Australian National University in 2017 with a Bachelor of Philosophy and first class honours. In 2018 I was the inaugural recipient of the David and Veronica Craig Scholarship, awarded to the highest-ranked student in theoretical, physical, or computational chemistry.


Katie A. Wilson, Lily Wang, Hugo Macdermott-Opeskin, and Megan L. O’Mara, “The fats of life: Using computational chemistry to characterise the eukaryotic cell membrane”, Aust. J. Chem. (submitted)


Lily Wang. The universe as balls and springs: molecular dynamics in Python. PyConAU, Sydney, Australia. August 2019.


Lily Wang and Megan O’Mara. Establishing design principles for dendronised polymer systems for CRISPR construct delivery. Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists, Sydney, Australia. September 2019.

Lily Wang and Megan O’Mara. PolyTop: A topology builder for polymers. Royal Australian Chemical Institute Physical Chemistry Division Conference, Perth, Australia. February 2019.

Lily Wang and Megan O’Mara. P-Glycoprotein simulations in biomolecular force fields. Joint meeting of Asian Biophysics Association and Australian Society for Biophysics, Melbourne, Australia. December 2018.

Professional memberships

  • Australian Society for Biophysics