Releases: rinikerlab/reeds
Releases · rinikerlab/reeds
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases
Latest
This release corresponds to a version of the re-eds pipeline which can reproduce the results of the publication:
J. Chem. Inf. Model. 2023, 63, 22, 7133–7147
DOI: https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c01469
Free Energies of Water Replacement with RE-EDS
An Automatized RE-EDS Sampling Procedure
Version 1.0 - used in:
- RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology; Benjamin Ries^, Salomé Rieder^, Clemens Rhiner, Philippe H. Hünenberger and Sereina Riniker (2022).
- Relative Free-Energy Calculations for Scaffold Hopping-Type Transformations with an Automated RE-EDS Sampling Procedure; Benjamin Ries, Karl Normak, R.Gregor Weiß, Salomé Rieder, Emília P. Barros, Candide Champion, Gerhard König, Sereina Riniker (2022)