Atomistic behaviour

New frontiers for milk proteins: functional foods and drug delivery systems

“Our ongoing use of NeSI has allowed us to investigate the process of adsorption of b-Lactoglobulin at different oil/water interfaces, and so determine the physico-chemical forces that govern adsorption behaviour.”
Subject: 
Chemistry

Cellulose unchained

“NeSI is an amazing resource for the New Zealand science community. Not only is our dream to unchain the structure of cellulose within reach, it looks like we will be able to achieve it more smartly and quickly than ever.”
Subject: 
Chemistry

Molecular fingerprinting

"Access to the increased computing capacity of the NeSI supercomputers facilitated Dr Sibaev's research by speeding up the rate at which he was able to generate the data required for his project."
Subject: 
Chemistry

Quasi-2d Gallium Nanomaterials

Through an extensive series of computational simulations and analysis on NeSI’s Pan and Foster systems, Dr Krista G. Steenbergen and Dr Nicola Gaston have recently unlocked the secret to greater- than-bulk melting of gallium nanoclusters.
Subject: 
Chemistry
Indomethacin

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
Subject: 
Chemistry

Nicola Gaston discusses gallium nanoclusters

A recording of Principal Investigator, Nicola Gaston, discussing her group's work at the ACS 2013 Spring Meeting, has appeared online.

Watch the video

Gallium is a fascinating element, sometimes referred to as a molecular metal due to its unusual structure, more like that of the solid halogens than a typical metal structure. Small clusters of gallium, at sizes of tens of atoms, have been observed experimentally to superheat -- that is, to melt at temperatures higher than the melting temperature of the bulk.We have performed first-principles molecular dynamic simulations of the melting of gallium clusters of a range of sizes, implementing a parallel tempering algorithm to speed up convergence and the exploration of configurational space. We will present the results of our simulations in comparison to the experimental melting data. We will discuss the role of electronic structure in determining the melting behaviour, and the extreme size-sensitivity of the melting temperature. We will also present results for the smallest sized clusters to address the question: what is the smallest size of cluster for which a melting-like transition can still be observed?

Subjects: 
Chemistry

Nothing but 100 percent positive experiences from start to finish

The National eScience Infrastructure project provides early-stage researchers with world-class high performance computing facilities, as a PhD student discovered when she was able to complete more than five times as many calculations as others researching
Subject: 
Chemistry