Successful ARC Discovery Project bid

Dr Lars Goerigk is Co-Chief Investigator with Drs Sebastian Furness (University of Queensland, lead investigator) and Chris Ritchie (Monash University) on a successful 2023 Discovery Project funded for four years by the Australian Research Council. International partner investigators are Prof. Robert Prosser (University of Toronto) and Asst. Prof. Stpehane Aloise (University of Lille). Read the summary of this highly interdisciplinary project below:

Proteins perform almost every task that enables the amazing complexity of cellular and whole organism physiology. These molecular machines perform this incredible array of tasks due to their ability to dynamically change shape. For the vast majority of these machines, we can only view a snapshot of the possible shapes they can adopt and can’t monitor how they change from one shape to another, which is critical for their functioning. This project aims to develop and apply a completely new method to visualise dynamic changes in protein shape which is not possible with current techniques. This will allow us to provide a new description and understanding of the function of proteins, which is fundamental to all biology.

Hat-trick for our students at the Melbourne Meeting for Molecular Modellers

Last Friday, the M^4 Meeting (Melbourne Meeting for Molecular Modellers) was held for the first time since 2014. The meeting attracted about 70 participants from universities and research institutes around Melbourne and Geelong and was a great success for some of our students who took home three of the four student prizes. Congratulations to:

  • Dominique Wappett for the best poster prize for her poster “Benchmarking Density Functional Theory for reactions catalysed by metalloenzymes”
  • Amy Hancock for the third-best poster prize for her poster “Do modern TD-DFT methods rise to the challenge of noncovalent excited-state binding?”
  • Zahra Zahir (co-supervised with Prof. Colette Boskovic) for the best oral presentation by an HDR student for her talk “Robust DFT-based strategies for predicting valence tautomeric complexes”

Well done, everyone!

New paper in Chemical Science

We have contributed to a new Edge Article in Chemical Science on a new photo-switchable molecular capsule. The work has been led by Dr Chris Ritchie from Monash University and involves several national and international collaborators with us providing QM insights. The article can be found here.

Highly cited article in The Journal of Chemical Physics

Congratulations to Dr Lars Goerigk and his former PhD student Dr Marcos Casanova-Páez for having a publication from 2020 recognised as highly cited article by The Journal of Chemical Physics. The article is part of the journal’s “65 Years of Electron Transfer” special issue and investigated Density Functional Theory methods for their ability to provide a balanced description to both singlet and triplet excited states. Methodologies developed by the Goerigk Group turned out to be the most robust, making them attractive to treating problems such as singlet-fission: https://aip.scitation.org/doi/abs/10.1063/5.0018354

Welcome, Tobias

Welcome to our newest group member, Tobias Loeff, who joined us as an exchange student from The University of Edinburgh to work on his Masters project here.

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