Gräter lab
@graeterlab.bsky.social
We aim at unraveling the intricacies of molecular perception and designing sensing molecular systems from the ground up. We work at the interface of biophysics, biochemistry, and materials science.
@ Max Planck Institute for Polymer Research, Mainz.
@ Max Planck Institute for Polymer Research, Mainz.
Reposted by Gräter lab
I thought GRAPPA would also make a nice name (going with the MARTINI, CALVADOS etc... trend) and it turns out it already exists ! It's a model from the @graeterlab.bsky.social :
pubs.rsc.org/en/content/a...
pubs.rsc.org/en/content/a...
Grappa – a machine learned molecular mechanics force field
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of force fields, but they are still several orders of magnitude more expe
pubs.rsc.org
July 1, 2025 at 7:10 AM
I thought GRAPPA would also make a nice name (going with the MARTINI, CALVADOS etc... trend) and it turns out it already exists ! It's a model from the @graeterlab.bsky.social :
pubs.rsc.org/en/content/a...
pubs.rsc.org/en/content/a...
Fantastic news, congratulations, Pascal!
April 28, 2025 at 9:26 AM
Fantastic news, congratulations, Pascal!
Thanks! If you talk metal ions you will need to train it for such systems, we haven't. Others got in touch with us that use it for this purpose - happily so far I think ;-)
January 28, 2025 at 10:16 PM
Thanks! If you talk metal ions you will need to train it for such systems, we haven't. Others got in touch with us that use it for this purpose - happily so far I think ;-)