[Wien] DFT in biomedical research

[Michael Sluydts]

Hey Laurence,

Not sure if you're specifically thinking of solid-state, but typical 
biochemistry applications are common.

For instance DFT and AI for drug discovery:
https://www.technologyreview.com/10-breakthrough-technologies/2020/#ai-discovered-molecules

Studies of initial polymer reactions, functional groups of proteins and 
so on also spring to mind or to try and get dynamic 
properties/spectroscopy of (parts of) very small proteins.

In the end also DFT components to make forcefields or machine learning 
potentials for all kinds of applications are also very relevant nowadays 
(by sampling subsystems of larger ones).
Colleague of mine used to study oxygen transport in lipid membranes with 
the NIH, not ab initio MD, but i can imagine the ML potential approach 
may be interesting.
https://molmod.ugent.be/publications/permeability-membranes-liquid-ordered-and-liquid-disordered-phases

Just some quick thoughts though. ;)

Kind regards,

Michael Sluydts

On 3/10/2021 2:45 PM, Laurence Marks wrote:
> I realize this is not really a W2k question, but anyway: is anyone 
> aware of much use of DFT in biomedical research?
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
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-- 
dr. ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be

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