The Mechanism and Modelling Group

UNSW, Sydney

Welcome and thank you for visiting our group page. The Mechanism and Modelling Group (MMG) is a computational chemistry research group based in the School of Chemistry at the University of New South Wales, Sydney.

Our research focuses on the development and application of computational methods to predict molecular properties, chemical reaction mechanisms and understand structure-activity relationships. This insight is crucial for the rational design of improved chemical reagents, materials and drug molecules.

Please get in touch if you like to find out more about our research or for potential research opportunities.

NEWS

Current Openings:

PhD positions available in the group on multi-scale simulations of solution-phase and enzyme reactions. Candidates with a strong background in computational chemistry are encouraged to apply by emailing their CV to A/Prof Junming Ho.

Australia Awards Scholarships will close on 30 April. Eligible and excellent candidates are encouraged to apply. 


Upcoming Meetings:  

2025 Australian Winter School in Computational Chemistry (7-10 July)

11th APATCC (21-25 April 2025, Kobe Japan)

13th Triennial Congress of WATOC (22-27 June 2025, Oslo Norway)



RECENT PAPERS / ACHIEVEMENTS

13-Feb-2025:

Our invited perspective on QM/MM models made the Front Cover of J. Phys. Chem. A Credit: PhD student (Soon)

Check it out! 

31-July-2024:

Junming is one of eight UNSW researchers awarded a 4-year Future Fellowship from the Australian Research Council. 

4-July-2024:

Congratulations Afiqah for winning the Poster Prize (Runner-up) at the recent RACI PhysChem24 meeting held at the University of Sydney.

16-May-2024:

Congratulations to Haedam on publishing his first lead author paper and also to Soon who is a co-author. 

Check out this paper in J Phys Chem A for some new tricks for accelerating conformer searches.

10-Dec-2023:

Congratulations to Minzhi who won a poster prize at the MM23 meeting in Wollongong!

20-Nov-2023:  Check out two these 2 latest papers from the group!

1) With A/Prof Bun Chan (Nagasaki), we developed an an efficient G3(MP2) composite approach to efficiently estimate CCSD(T)/CBS geometries and harmonic frequencies. This work is published in J Phys Chem A. 

2) With A/Prof Taweetham Limpanuparb, we produced error contour plots to help students easily visualise errors in common quadratric approximations introduced in first year chemistry. Check it out in J Chem Ed!

12-July-2023:  Congratulations to Soon and Mack for winning awards at conferences!

Soon - Best oral presentation at the NSW Student Conference in Computational Chemistry, Kiama.

Mack - Honourable mention for poster presentation at the 12th International Conference on Carbonic Anhydrases, Naples Italy.  

3-May-2023:  Congratulations Dr Junbo Chen!!

20-Mar-2023:  Congratulations to Mack for publishing his 3rd paper on computational prediction of binding affinities of carbonic anhydrase inhibitors!  

6-Jun-2022:  Congratulations to Afiqah who was awarded the 2022 School of Chemistry Black top-up PhD scholarship.

8-Dec-2021:  Congratulations to Junbo who won the oral presentation prize at the MM2021 conference!

6-Aug-2021:  Junbo and Jin's work on the accuracy of QM/MM models is published in JPCB. Check it out if you like to know how accurate these models are!