The following seminars were held:
- Nina Novikova, University of Auckland: “Raman and time resolved spectroscopy: from fundamental excited state dynamics of chromophores to probing complex biological samples in application driven research.”
- Professor Ernst-Walter Knapp, Free University of Berlin: “Electrostatics and quantum chemistry for computing protonation equilibria in liquids and proteins.”
- Johnathon Muhl Te Pukenga, Southern Institute of Technology: “Microfermentation: an engineer’s perspective. Are we stuck in our ways?”
Staff Successes
- Geoff Waterhouse has been awarded the Shorland Medal from the New Zealand Association of Scientists. The Shorland Medal is awarded in recognition of major and continued contribution to basic or applied research that has added significantly to scientific understanding or resulted in significant benefits to society.
- Margaret Brimble won the American Chemical Society Ernest Guenther Award in the Chemistry of Natural Products. The award is to “recognize and encourage outstanding achievements in the analysis, structure elucidation, and chemical synthesis of natural products, with special consideration given to the independence of thought and originality”.
The most recent research article from the Mercadante Group was featured on the cover of Journal of Physical Chemistry B (McIvor, J.A.P.; Larsen, D.S.; Mercadante, D. Simulating polyproline II-helix-rich peptides with the latest Kirkwood-Buff force field: a direct comparison with AMBER and CHARMM. J. Phys. Chem. B. 2022, 126, 7833-7846). The published research investigates the sampling of peptide dynamics, using a force field inspired by the Kirkwood-Buff theory of solutions. The work shows that a force field developed beyond a quantum-chemical paradigm and, inspired by means of statistical physics with strong cross-talking between experiments and simulations, is equally capable of sampling peculiar secondary structure elements, such as polyproline II helices, in peptides of biological interest.
The Mercadante Group has had their work featuring the design of large protein inhibitors with enhanced thermal stability published in Angewandte Chemie (Angew. Chem. Int. Ed. 2022, e202202711). The research proposes a scalable method for the design of new molecules with higher fitness, based on the collection of information hidden in molecular ancestry and the ability of modelling and simulations to pre-screen viable candidates for experimental testing. This is nested within a pipeline that efficiently selects viable molecular candidates, reducing the costs of experimentation while increasing the probability of finding suitable targets within a sustainable, computing-driven approach to molecular design. Overall, this highlights the ever-increasing role of computations in instructing the rational design of molecules for industrial processes and drug design. - Brent Copp and Geoff Waterhouse have again been named on Clarivate’s annual Highly Cited Researcher List. Highly Cited Researchers have demonstrated significant and broad influence reflected in their publication of multiple highly cited papers over the last decade - papers that rank in the top 1% by citations in the Web of Science™. In 2022, fewer than 7,000, or about 0.1%, of the world’s researchers, in 21 research fields and across multiple fields, earned this exclusive distinction.
- Emeritus Professor Ralph Cooney has had an article published in The Conversation, this time on recovering space junk: https://bit.ly/3xxZJuU
