Narjes Ansari (@narjes_ansari) 's Twitter Profile
Narjes Ansari

@narjes_ansari

Former postdoc @groupParrinello and ICTP.it

ID: 1283113885583777794

calendar_today14-07-2020 18:59:41

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Jean-Philip Piquemal (@jppiquem) 's Twitter Profile Photo
Jean-Philip Piquemal
@jppiquem

4 months ago

#compchem New paper in J. Phys. Chem. Lett The Journal of Physical Chemistry : "Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations". Paper: pubs.acs.org/doi/10.1021/ac… preprint: arxiv.org/abs/2502.17233 To compute absolute binding free energies, this approach

#compchem New paper in J. Phys. Chem. Lett <a href="/JPhysChem/">The Journal of Physical Chemistry</a> : "Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations". Paper: pubs.acs.org/doi/10.1021/ac… preprint: arxiv.org/abs/2502.17233 To compute absolute binding free energies, this approach