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.

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    $\begingroup$ +1. Welcome to the site! We hope to see a lot more of you here!! DFT has been used to study a virus but it might be over-kill and more macroscopic techniques are better for studying a material's ability to behave as an anti-pathogen. You might be interested in the topic of Docking, although since we are a new site, we don't have very many questions here about it yet. I could possibly turn this comment into an answer. $\endgroup$ Commented Jun 11, 2020 at 3:34
  • $\begingroup$ Re-visiting this: I have to say that the terms "anti-bacterial" or "anti-microbial" are extremely broad. For example, doesn't alcohol kill bacteria? I know from high school that alcohol can denature proteins, and I can see from a quick search that it destroys cell membranes. Surely you can use DFT to simulate this, but the preferred approach is probably QMMM or just pure classical MD if you want to do atomistic modeling, and I'm unsure of what useful would come out of it. I'm sure 100s of people have though of it. The way alcohol works is very different from how an antibacterial antibody does. $\endgroup$ Commented Jun 11, 2020 at 15:26

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While there are applications of density functional to biological systems and medical applications, there are far too many pathways possible for this to be currently useful.

People do use DFT as part of docking or dynamics to predict the electrostatic potential of molecules - understanding how a compound might interact with a key protein or membrane.

Consider the possibilities for current disinfecting / antimicrobial cleaning. (I am not a biologist, so there are undoubtedly far more - ask at Bio SE

  • Dissolve the cell membrane or viral capsid using alcohol or other solvents
  • Denature key proteins
  • Disrupt replication


I don't believe the mechanisms for silver or copper anti-microbial properties are fully understood. So when you combine multiple possible pathways with not-fully-understood pathways, it's extremely hard to apply computational modeling like DFT in useful ways.


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