Need forcefield parameters for a weird small molecule, modified nucleotide, or non-natural amino acid? Check out Grappa, a GNN approach to generating bonded parameters compatible with the MD engine of your choice! 🧬
Reposted from
Gräter lab
Grappa is out: pubs.rsc.org/en/content/a...
We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
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