Benjamin Ries

发表

RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology

P. Hünenberger, S. Riniker, Benjamin Ries, 2022, Journal of Computer-Aided Molecular Design.

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

Emília P. Barros, E. P. Barros, S. Riniker, 2022, J. Chem. Inf. Model..

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

Emília P. Barros, P. Hünenberger, E. P. Barros, 2022, J. Chem. Inf. Model..

Recent developments in multiscale free energy simulations.

Emília P. Barros, E. P. Barros, S. Riniker, 2021, Current opinion in structural biology.

Passing the Barrier - How Computer Simulations Can Help to Understand and Improve the Passive Membrane Permeability of Cyclic Peptides.

Stephanie M. Linker, S. Riniker, Shuzhe Wang, 2021, Chimia.

Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C-Methylations Fine-Tune Conformation and Properties.

S. Poulet, R. Derbali, S. Riniker, 2021, Journal of medicinal chemistry.

Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability

Stephanie M. Linker, H. Roth, S. Riniker, 2022, RSC advances.

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

Emília P. Barros, E. P. Barros, S. Riniker, 2022, Journal of Computer-Aided Molecular Design.

Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling.

P. Hünenberger, S. Riniker, Gerhard König, 2021, Journal of chemical theory and computation.

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

Emília P. Barros, E. P. Barros, S. Riniker, 2023, J. Chem. Inf. Model..

Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

Emília P. Barros, Benjamin Ries, Salomé R Rieder, 2023, J. Chem. Inf. Model..

Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery

P. Biggin, A. Magarkar, Irfan Alibay, 2024, J. Chem. Inf. Model..