Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Jared M. Sampson, Daniel A. Cannon, Jianxin Duan, Alina P. Sergeeva, Jordan C. K. Epstein, Phinikoula S. Katsamba, Seetha M. Mannepalli, Fabiana A. Bahna, Hélène Adihou, Stéphanie M. Guéret, Ranganath Gopalakrishnan, Stefan Geschwindner, D. Gareth Rees, Anna Sigurdardottir, Trevor Wilkinson, Roger B. Dodd, Leonardo De Maria, Juan Carlos Mobarec, Lawrence Shapiro, Barry Honig, Andrew Buchanan, Richard A. Friesner, Lingle Wang
bioRxiv 2024.04.22.590325; doi: https://doi.org/10.1101/2024.04.22.590325