Fluorescence takes place throughout the natural world. Conventional chemical wisdom proposes that in organic entities, fluorescence occurs in conjugated systems, such as the aromatics.
However, in biological settings, the interaction of light with matter occurs in media built up of dense networks of hydrogen bonds. Recent experiments suggest that it is possible to observe fluorescence from these networks too. This could open the possibility of designing hydrogen-bond networks (HBNs) with enhanced fluorescence, offering enormous fundamental and practical potential.
The goal of DpNAFB is to decipher, using computer simulations, the exotic optical properties of HBNs and to harness them as probes of water-mediated forces. To achieve this, HyBOP will tackle the following challenges:1) Establish the ground rules for creating fluorescent hydrogen-bond networks in biological materials. 2) Use the optical behaviour of these networks to probe hydrophobic forces in nature.
To uncover the complex chemistry of hydrogen-bond network fluorescence, and guide the discovery of new fluorophores, we will deploy state of the art electronic excited-state molecular dynamics using HPC computing, in combination with machine-learning techniques. DpNAFB seeks to use HPC computing to bring HBNs to the forefront of chemistry in their use as optical probes through laying the theoretical ground-work for designing non-invasive fluorophores in biophysics, opening up a new window into the origins of autofluorescence in medical diagnostics and finally, provoking frontier electron and nuclear spectroscopies.