As we know, due to the current pandemic situation, people are getting more awake regarding hygiene and health. As such, there are many researches, both computational and experimental, within the health sector and mostly among the biologists and other related professions. However, as a computational materials scientist, I would like to find out if we could also do our part by applying our expertise in directly tackling these health issues too.
Therefore, I would like to enquire any computational materials experts here if there is anyway to semi-quantify antibacterial/antimicrobial properties of a material in DFT without having to calculate or model biological system. For example, perhaps to utilize the electronic properties of a material, such as its valence or conduction band edge positions to gauge antibacterial effectiveness (by comparing magnitude of difference of redox potential of a particular redox process versus the band edges [just my postulation]), or perhaps other related approach.