Salomé Rieder

8PUBLICATIONS
10CO-AUTHORS
Statistical mechanics in chemistryBiomolecular modelling and designComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Computational modelling and simulation in earth sciencesTranslational and applied bioinformatics
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Publications (8)

|Dec 09, 2023
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS.

Salomé R Rieder, Benjamin Ries, Candide Champion

|Nov 10, 2023
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases.

Candide Champion, René Gall, Benjamin Ries

|Mar 14, 2023
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities.

Emilia P Barros, Benjamin Ries, Candide Champion

|Oct 03, 2022
Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set.

Marina P Oliveira, Yan M H Gonçalves, S Kashef Ol Gheta

|Sep 15, 2022
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff.

Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová

|Jun 08, 2022
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.

Salomé R Rieder, Benjamin Ries, Kay Schaller

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Frequent Collaborators

7 joint publications

Benjamin Ries

7 joint publications

Sereina Riniker

6 joint publications

Emilia P Barros

5 joint publications

Candide Champion