Jochen Hub
@hublab.bsky.social
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Biophysics enthusiast, EU enthusiast, and Professor of Physics at Saarland University
Johanna's paper on the protein hydration shell is online at JACS. Congratulations! Thanks to Philip Anfinrud and his team at NIH for a fruitful collaboration!
pubs.acs.org/doi/10.1021/...
3 months ago
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Happy to share with our first post on Bluesky: Alejandro's paper on [BindFlow](
doi.org/10.1021/acs....
) is online on JCTC. Congratulations! If you like extremely convenient absolute binding free energy calculations, check the BindFlow [documentation](
bindflow.readthedocs.io/en/latest/so...
).
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BindFlow: A Free, User-Friendly Pipeline for Absolute Binding Free Energy Calculations Using Free Energy Perturbation or MM(PB/GB)SA
We present BindFlow, a Python-based software for automated absolute binding free energy (ABFE) calculations at the free energy perturbation (FEP) or at the molecular mechanics Poisson–Boltzmann/genera...
https://doi.org/10.1021/acs.jctc.5c02026
3 months ago
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