Published February 27, 2023
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Supporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints"
Authors/Creators
- 1. School of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, CH-1206 Geneva, CH
- 2. Chemistry Department, University of Florence, Via della Lastruccia 3-13, 50019 Sesto Fiorentino, IT
- 3. School of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, CH-1206 Geneva, CH. Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, CH-1206, Geneva, CH. Chemistry Department, University College London (UCL), WC1E 6BT, London, UK. Swiss Bioinformatics Institute, University of Geneva, CH-1206, Geneva, CH
Description
Supporting material of the paper "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints".
The directory is fully documented with README files.
Notes
We acknowledge PRACE and the Swiss National Supercomputing Centre (CSCS) for large supercomputer time allocations on Piz Daint, project IDs: pr126, s1107, s1169. FLG acknowledges the Swiss National Science Foundation and Bridge for financial support (projects number: 200021_204795 and 40B2-0_203628). PP acknowledges the National Recovery and
Resilience Plan, Mission 4 Component 2 - Investment 1.4 funded by the European Union - NextGenerationEU (CUP B83C22002830001).
Files
Supporting_Karrenbrock_et_al.zip
Files
(12.2 MB)
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Additional details
Related works
- Is published in
- Preprint: 10.26434/chemrxiv-2023-mc1gw (DOI)