Harry Moore
@jhmchem.bsky.social
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PhD candidate @ Cambridge Engineering | Founding engineer @ Angstrom AI | ML & molecular simulation
reposted by
Harry Moore
Cole Group
3 months ago
Big update to
@jhmchem.bsky.social
's preprint on "Computing solvation free energies of small molecules with first principles accuracy" now available on arXiv:
arxiv.org/abs/2405.181...
#compchem
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Computing hydration free energies of small molecules with first principles accuracy
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. The free ene...
https://arxiv.org/abs/2405.18171v3
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