Publications
Recent publications
We have applied our RE-EDS methodology to calculate binding free energies for ligands with multiple protonation or tautomeric states as described in "external pageMultistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculationscall_made", which was published recently in J. Chem. Theory Comput.
In collaboration with Fabien Ferrage and Andy Smith, we evaluated different techniques to compare MD simulations and NMR relaxation experiments as shown in "external pageUnraveling Motion in Proteins by Combining NMR Relaxometry and Molecular Dynamics Simulations: A Case Study on Ubiquitincall_made", which was published recently in J. Chem. Phys.
In our new publication titled "external pageCombining IC50 or Ki Values from Different Sources Is a Source of Significant Noisecall_made", which was published recently in J. Chem. Inf. Model., we quantify how large the noise is when combining data from different assays, even when applying maximal curation.