A Step Closer to Reliable Modeling of Protein-Peptide Binding

Post date: Mar 18, 2018 4:26:09 AM

Congratulations to Denise Kilburg for her paper in Frontiers Molecular Bioscience: Molecular Recognition:

Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes

This work moves the field a bit closer to making alchemical calculations of the absolute binding free energies of protein-peptide complexes a reality. It is not at all easy. The first ingredient is to know when things go wrong. And they do ...