Published September 29, 2023 | Version 1.0
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Supporting Material: Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

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: Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations
Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, and Francesco Luigi Gervasio
The Journal of Physical Chemistry B
DOI: 10.1021/acs.jpcb.3c06516

https://pubs.acs.org/doi/10.1021/acs.jpcb.3c06516

Notes

We 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 and 40B2-0_203628). PP acknowledges the National Recovery and Resilience Plan, Mission 4 Component 2 - Investment 1.4

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Is published in
Journal article: 10.1021/acs.jpcb.3c06516 (DOI)
Preprint: 10.26434/chemrxiv-2023-29682 (DOI)