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<div class="moz-cite-prefix">Hey Laurence,</div>
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<div class="moz-cite-prefix">Not sure if you're specifically
thinking of solid-state, but typical biochemistry applications are
common. <br>
</div>
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<div class="moz-cite-prefix">For instance DFT and AI for drug
discovery:<br>
<a class="moz-txt-link-freetext" href="https://www.technologyreview.com/10-breakthrough-technologies/2020/#ai-discovered-molecules">https://www.technologyreview.com/10-breakthrough-technologies/2020/#ai-discovered-molecules</a></div>
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<div class="moz-cite-prefix">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. <br>
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<div class="moz-cite-prefix">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). <br>
</div>
<div class="moz-cite-prefix">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.<br>
</div>
<div class="moz-cite-prefix"><a class="moz-txt-link-freetext" href="https://molmod.ugent.be/publications/permeability-membranes-liquid-ordered-and-liquid-disordered-phases">https://molmod.ugent.be/publications/permeability-membranes-liquid-ordered-and-liquid-disordered-phases</a></div>
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<div class="moz-cite-prefix">Just some quick thoughts though. ;) <br>
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<div class="moz-cite-prefix">Kind regards,</div>
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<div class="moz-cite-prefix">Michael Sluydts</div>
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<div class="moz-cite-prefix">On 3/10/2021 2:45 PM, Laurence Marks
wrote:<br>
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<blockquote type="cite"
cite="mid:CANkSMZBRZh+VYE84qsa1F3=8MfO_gyU4ymvMXF4mqRV4eFqmvw@mail.gmail.com">
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<div dir="auto">I realize this is not really a W2k question, but
anyway: is anyone aware of much use of DFT in biomedical
research?<br>
<br>
<div data-smartmail="gmail_signature">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
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<pre class="moz-signature" cols="72">--
dr. ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
<a class="moz-txt-link-freetext" href="https://molmod.ugent.be">https://molmod.ugent.be</a></pre>
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