Salomé R. Rieder

Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies

Sadra Kashefolgheta, Marina P. Oliveira, Salomé R. Rieder et al. · Journal of Chemical Theory and Computation · 2020 · 40 citations · Full text

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Marina P. Oliveira, Maurice M. Andrey, Salomé R. Rieder et al. · Journal of Chemical Theory and Computation · 2020 · 26 citations · Full text

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

Benjamin Ries, Karl Normak, Richard Weiß et al. · Journal of Computer-Aided Molecular Design · 2022 · 17 citations · Full text

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 et al. · Journal of Chemical Information and Modeling · 2022 · 15 citations · Full text

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

Emília P. Barros, Benjamin Ries, Candide Champion et al. · Journal of Chemical Information and Modeling · 2023 · 12 citations · Full text