Harry Moore
@jhmchem.bsky.social
PhD candidate @ Cambridge Engineering | Founding engineer @ Angstrom AI | ML & molecular simulation
Reposted by Harry Moore
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 🧵
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...
arxiv.org
July 1, 2025 at 10:51 AM
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 🧵