Salomé R Rieder (Salomé Rieder)

Publication Activity (10 Years)

Years Active: 2022-2023
Publications (10 Years): 8

Top Topics

Molecular Dynamics Simulations

Virtual Reality

Top Venues

Journal of chemical information and modeling

Journal of computer-aided molecular design

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Candide Champion, René Gall, Benjamin Ries, Salomé R Rieder, Emilia P Barros, Sereina Riniker
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases. Journal of chemical information and modeling (2023)
Emilia P Barros, Benjamin Ries, Candide Champion, Salomé R Rieder, Sereina Riniker
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. Journal of chemical information and modeling (2023)
Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff. The Journal of chemical physics 157 (10) (2022)
Salomé R Rieder, Benjamin Ries, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS. Chimia 76 (4) (2022)
Marina P Oliveira, Yan M H Gonçalves, S Kashef Ol Gheta, Salomé R Rieder, Bruno A C Horta, Philippe H Hünenberger
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. Journal of chemical theory and computation 18 (11) (2022)
Benjamin Ries, Karl Normak, R Gregor Weiß, Salomé R Rieder, Emilia P Barros, Candide Champion, Gerhard König, Sereina Riniker
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. Journal of computer-aided molecular design 36 (2) (2022)
Salomé R Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. Journal of chemical information and modeling 62 (12) (2022)
Benjamin Ries, Salomé R Rieder, Clemens Rhiner, Philippe H Hünenberger, Sereina Riniker
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology. Journal of computer-aided molecular design 36 (3) (2022)