Computational Chemistry as a Valuable Tool in Interdisciplinary Science

Speaker: Nora De Leeuw, University of Leeds

Abstract: Computational techniques are well placed to aid the interpretation of experiment and are increasingly capable of accurately predicting structures and processes that are difficult to access experimentally, e.g. under extreme conditions or in vivo.

In this talk, I will show a number of examples, in disciplines ranging from planetary science to biology and pre-biotic catalysis, where computational chemistry has helped to firm up unproven theories, explained observed properties or behaviour, or worked in tandem with experiment to design new materials.

Origin of Water on Earth

Despite a number of theories on the possible origin of water on Earth, no single theory had managed to explain all the known data. In this part of the talk, calculations of the adsorption of water at the surfaces of olivine under relevant pressures and temperatures are shown to validate a new theory, positing that the accretion of interstellar dust particles with pre-adsorbed water could have been an important source of terrestrial water, which also explains a number of otherwise incompatible facts.

Synergy between Fentanyl and Propofol in Anaesthesia

Here, we have used all-atom computer simulations, umbrella sampling and accelerated molecular dynamics to predict the behaviour of two important molecules in the process to induce anaesthesia, i.e. propofol and fentanyl, with the biological membranes in the cell. General anaesthesia is a multi-drug process and our work provides the first insight into how different components in the anaesthesia process interact with each other in a relevant biological environment. For example, we show fentanyl acting as a stabiliser that holds propofol within binding sites in the Gloeobacter violaceus ligand-gated ion channel (GLIC), whereas the simulations were also able to show the pathway by which propofol physically blocks the ion-conducting channel pore, which has previously been suggested as a mechanism for ion channel modulation by propofol.

Bio-inspired Catalysts for CO2 Conversion

Carbon dioxide capture and utilisation is gaining significant attention, not only driven by environmental factors but also by the potential to exploit it as chemical feedstock. One plausible utilisation route is its conversion to small organic molecules as pre-cursors to fuels and chemicals, although CO2 is a very stable molecule and its reduction is energy-intensive. Catalysts are therefore required to enable the activation and reduction of CO2 and conversion to useful chemicals.

Iron sulfides are implicated as catalysts in a prominent Origin of Life theory and they form the active sites in enzymes in chemoautotrophic bacteria, where CO2 conversion takes place under mild conditions, suggesting that these materials may well be suitable as catalysts for the production of synthetic fuels from CO2. Taking our inspiration from nature, here we present a combined theoretical and experimental investigation of a number of iron sulfide minerals and their potential as suitable catalysts in the transformation of CO2 into organic molecules.