The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations
A. Rizzi, T. Jensen, D. R. Slochower, M. Aldeghi, V. Gapsys, D. Ntekoumes, S. Bosisio, M. Papadourakis, N. M. Henriksen, B. L. de Groot, Z. Cournia, A. Dickson, J. Michel, M. K. Gilson, M. R. Shirts, , J. D. Chodera
This study evaluates binding free energy calculation methods using the SAMPL6 challenge, finding variations in efficiency and reproducibility across different systems and methods.
bioRxiv · Jan 3, 2020Biophysics