Re: [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.sluy...@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
> Technologiepark 903
> 9052 Zwijnaarde, Belgium
> tel. +32 (0)9 264 66 19https://molmod.ugent.be
>
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Re: [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 

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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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Re: [Wien] DFT in biomedical research

[Laurence Marks]

Dear Fabiana,

Thanks, that is exactly the type of information I am interested in; all I
am looking for is biomedical relevance. Hopefully other people know of
other projects.

_
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

On Wed, Mar 10, 2021, 08:05 Fabiana Da Pieve 
wrote:

> Dear Prof. Marks
>
> I am coordinating an European project where we are using DFT/TDDFT to
> study the impact of ions in biological matter, of importance for radiation
> biology and biomedical research. But we are *NOT* studying any particular
> material of practical use in biomedical research.
>
> Fabiana
>
>
>
>
>
> Il giorno mer 10 mar 2021 alle ore 14:45 Laurence Marks <
> laurence.ma...@gmail.com> ha scritto:
>
>> 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
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
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Re: [Wien] DFT in biomedical research

[Fabiana Da Pieve]

Dear Prof. Marks

I am coordinating an European project where we are using DFT/TDDFT to study
the impact of ions in biological matter, of importance for radiation
biology and biomedical research. But we are *NOT* studying any particular
material of practical use in biomedical research.

Fabiana





Il giorno mer 10 mar 2021 alle ore 14:45 Laurence Marks <
laurence.ma...@gmail.com> ha scritto:

> 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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] DFT in biomedical research

[Laurence Marks]

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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