Predicting druglikeness in new compounds

A Case Study prepared by Daniel Moscoh Ayine-Tora and Jóhannes Reynisson of the School of Chemical Sciences, University of Auckland
3D plot of the creation of a pulse of light

Manipulating the photon number: simulating a controlled interaction of light and matter

“Jordi Blasco and the NeSI Computational Science team enabled us to achieve over 600 times improvement in the speed of the simulation workflow.”
Dr Niki Osborne in the Bloodstain Pattern Analysis lab at the Institute of Environmental Science and Research.

Investigating the reliability of bloodstain pattern analysis

“Without an organisation like NeSI, and the services that they provide, it is unlikely that we would have been able to advance the research methodology to a Bayesian framework."
Amplitude rendered on 3D landscape map

Visualisation of Canterbury earthquake simulations

“The high-performance computing expertise from NeSI staff was critical to seamlessly port, run, and post-process analyses, enabling my team and I to fully understand the technical aspects of this important and complicated problem.” Assoc. Prof. Bradley
Virtual post-capillary venule, informed by biological data, used in our computational simulations

Understanding mechanical signalling in the microcirculation

“Our computational challenges were significant and required the high performance computing facilities available through NeSI.”
multiscale scheme illustration

Computational multiscale modelling of failure in flax fibre composites

“My two-scale simulations could not have been performed without the use of NeSI’s HPC clusters.”
Colour coded digitised image slice

Multi-scale modelling of saliva secretion

“Thanks to NeSI, we were able to render higher quality images and run many more simulation variants than would have been possible on a desktop computer.” Prof. James Sneyd

Improving the treatment of heart disease

“Improving stent design by measuring the impact on blood flow may significantly reduce stent failures and ultimately save lives.”

A new spatial model for estimating New Zealand soil carbon

"Using NeSI resources we substantially reduced the compute time of our data analysis from 21 days to less than one day."

Estimating migration rates in the budding yeast Saccharomyces cerevisiae

"With the help of the NeSI staff we were able to reduce the time it took to run the analysis by 80 times."