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Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
REVIEW

The Fats of Life: Using Computational Chemistry to Characterise the Eukaryotic Cell Membrane

Katie A. Wilson https://orcid.org/0000-0002-4951-127X A , Lily Wang A , Hugo MacDermott-Opeskin https://orcid.org/0000-0002-7393-7457 A and Megan L. O’Mara https://orcid.org/0000-0002-8764-1585 A B
+ Author Affiliations
- Author Affiliations

A Research School of Chemistry, College of Science, The Australian National University, Canberra, ACT 2601, Australia.

B Corresponding author. Email: megan.omara@anu.edu.au




Dr Katie Wilson is a postdoctoral fellow at the Australian National University in the group of A/Prof. Megan O'Mara. She completed her Ph.D. degree at the University of Lethbridge in Canada under the supervision of Prof. Stacey Wetmore in 2018. During her Ph.D., she was a Vanier scholar and held a Alberta Innovates Technologies Futures scholarship. Her research uses multiscale modelling to understand the function of biochemical systems. For her Ph.D. research, she used quantum mechanics, molecular dynamics, and hybrid methods to understand the consequences of DNA damage on cellular processes, while her postdoctoral research focuses on understanding the function of membrane transport proteins through molecular dynamics simulations.



Lily Wang is a Ph.D. student at the Australian National University. She graduated from ANU in 2017 with a Bachelor of Philosophy degree and first class honours. In 2018, she was the inaugural recipient of the David and Veronica Craig Scholarship at the Research School of Chemistry, ANU. Her research interests relate to improving topology building in molecular dynamics and using neural networks to predict the potential energy of molecular systems.



Hugo MacDermott-Opeskin is a Ph.D. student in the O’Mara group at the Research School of Chemistry, Australian National University. He was awarded his undergraduate degree in Advanced Science with Honours in 2017. His research interests include multiscale modelling of complex biomolecules, molecular dynamics force field validation, and membrane biophysics.



A/Prof Megan O’Mara is a computational chemist and the Rita Cornforth Fellow at the Research School of Chemistry, ANU. She was awarded her Ph.D. from ANU in 2005 before moving to the University of Calgary as a Canadian Institutes of Health Science Postdoctoral Fellow. In 2009, she returned to Australia on a University of Queensland Postdoctoral Fellowship. She was awarded an ARC DECRA in 2012 and relocated to ANU in 2015. Her research interests include membrane protein structural dynamics, protein/ligand interactions, the effect of lipid composition on membrane function, and developing modelling strategies for polymer systems and metalloproteins.

Australian Journal of Chemistry 73(3) 85-95 https://doi.org/10.1071/CH19353
Submitted: 27 July 2019  Accepted: 21 August 2019   Published: 10 October 2019

Abstract

Our current knowledge of the structural dynamics and complexity of lipid bilayers is still developing. Computational techniques, especially molecular dynamics simulations, have increased our understanding significantly as they allow us to model functions that cannot currently be experimentally resolved. Here we review available computational tools and techniques, the role of the major lipid species, insights gained into lipid bilayer structure and function from molecular dynamics simulations, and recent progress towards the computational modelling of the physiological complexity of eukaryotic lipid bilayers.


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