1. A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α. (17th February 2017) Authors: Perricone, Ugo; Wieder, Marcus; Seidel, Thomas; Langer, Thierry; Padova, Alessandro; Almerico, Anna Maria; Tutone, Marco Journal: ChemMedChem Issue: Volume 12:Number 16(2017) Page Start: 1399 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program. Issue 17 (29th April 2022) Authors: Wieder, Marcus; Fleck, Markus; Braunsfeld, Benedict; Boresch, Stefan Journal: Journal of computational chemistry Issue: Volume 43:Issue 17(2022) Page Start: 1151 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution. Issue 34 (29th July 2021) Authors: Wieder, Marcus; Fass, Josh; Chodera, John D. Journal: Chemical science Issue: Volume 12:Issue 34(2021) Page Start: 11364 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗