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 🧵
arxiv.org
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...