Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex
I. Zhang, D. A. Rufa, I. Pulido, M. M. Henry, L. E. Rosen, K. Hauser, S. Singh, J. D. Chodera
This study identifies sampling challenges in protein:protein binding free energy calculations and demonstrates how to overcome them using alchemical methods and long simulations.
bioRxiv · Mar 7, 2023Biophysics