Published August 30, 2024 | Version 1.1.0
Dataset Open

Absolute Binding Free Energies with OneOPES

Authors/Creators

  • 1. School of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, CH-1206 Geneva, CH
  • 2. Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, CH-1206, Geneva, CH
  • 3. Swiss Bioinformatics Institute, University of Geneva, CH-1206, Geneva, CH
  • 4. Chemistry Department, University College London (UCL), WC1E 6BT, London, UK

Description

Supporting Material: Absolute Binding Free Energies with OneOPES

Further information about the content of the directory can be found in the README file included

The Plumed input files can also be found on Plumed-Nest https://www.plumed-nest.org/eggs/24/017/

 

Aknowledgements

The authors acknowledge PRACE and the Swiss National Supercomputing Centre (CSCS) for large supercomputer time allocations on Piz Daint, project IDs: pr126, s1107, s1169, s1228. FLG acknowledges the Swiss National Science Foundation and Bridge for financial support (projects number: 200021_204795, CRSII5_216587 and 40B2-0_203628). The authors are grateful to Nicola Piasentin for helping in devising the error-informed stopping strategy and for carefully reading the manuscript.

 

Reference

Absolute Binding Free Energies with OneOPES
Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, and Francesco Luigi Gervasio
The Journal of Physical Chemistry Letters 0, 15
DOI: 10.1021/acs.jpclett.4c02352

 

Versions :

  • 1.0.0 First version
  • 1.0.1 Bugfix: added the missing topology files (top.top)
  • 1.1.0 Bugfix: added missing index files (index.ndx) and missing Slurm files (run.slr). New: added a directory with what is needed to equilibrate the systems

Files

Supporting_Material.zip

Files (95.0 MB)

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md5:d0b30c96d22b21dd827e8c1a580704b7
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Additional details

Related works

Is published in
Preprint: 10.26434/chemrxiv-2024-sjgg2-v2 (DOI)
Journal article: 10.1021/acs.jpclett.4c02352 (DOI)

References

  • Absolute Binding Free Energies with OneOPES, Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, and Francesco Luigi Gervasio The Journal of Physical Chemistry Letters 0, 15 DOI: 10.1021/acs.jpclett.4c02352