[Wien] DFT in biomedical research

[Fabiana Da Pieve]

 In reference to the email from Suxing, some attention should be paid to
the words "energetic particles"

It is actually more the speed of the particle, rather than the energy, that
counts for the relevance of the applicability of electronic structure
methods in the field of ion irradiation.

For energetic light ions (from few tenths of Mev to higher) impacting on
biomaterials, one absolutely does NOT need DFT, as the impacting particle
will not be sensitive to the electronic structure details of the target.
If the light ion is slow (so, the speed is low, and energy is below some
few MeV), then the electronic and geometrical details of the target maye
play a role (I would say starting from few hundreds keV, even less)

If the "energetic particle" is a heavy ion, then its energy may be mostly
due to the mass. It could  actually be a slow big ion. In the case of such
a low speed big ion, with high energy, then one would indeed be sensitive
again to the details of the target. If the heavy ion is very energetic also
because it has high speed, then again DFT methods are not of relevance.





Il giorno mer 10 mar 2021 alle ore 15:44 Michael Sluydts <
michael.sluydts at ugent.be> ha scritto:

> 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
>
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> --
> dr. ir. Michael Sluydts
> Center for Molecular Modeling
> Ghent University
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