Christina C. Roggatz, third year Chemistry PhD student at the University of Hull, won 1st prize for her presentation entitled “Quantum chemical methods help unravel the effects of pH on marine communication” at the 30th Molecular Modelling Workshop 2016 in Erlangen, Germany. The annual meeting provides a platform for PhD students and early post-doctoral researchers to present their research to the molecular modelling community. She will also be recommended to obtain one of the twelve available slots to present her work at the prestigious MGMS Young Modeller’s Forum in London in November.
In her interdisciplinary PhD project, Christina is using a innovative combination of methods to reveal the hidden effects of ocean acidification on communication molecules used by marine organisms. She uses quantum chemical calculations (Dr. David M. Benoit) paired with NMR spectroscopy (Prof. Mark Lorch) to investigate and visualise effects of pH on communication molecules. The calculations and NMR measurements were backed up with behavioural tests with marine invertebrates (Dr. Jörg D. Hardege) that assessed the biological functionality of the molecules.
The presentation summarized how quantum chemical methods can be used to investigate the influence of pH on chemical properties and conformations of peptides used by marine animals. But Christina’s work has even wider applications, modelling the characteristics of small molecules in solution presents one of today’s main challenges, especially with regard to pharmaceutical applications. Hence the broad appeal and international interest that Christina’s presentation found.
This is the second presentation prize that Christina has received for her work. The innovative nature and importance of this interdisciplinary work had previously been acknowledged with an outstanding presentation award at the ALSO 2015 Aquatic Sciences Meeting in Granada, one of the largest international meetings in the field.