Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Jared M. Sampson, Daniel A. Cannon, Jianxin Duan, J. C. K. Epstein, Alina P. Sergeeva, Phinikoula S. Katsamba, Seetha M. Mannepalli, Fabiana A. Bahna, Hélène Adihou, Stéphanie M. Guéret, Ranganath Gopalakrishnan, Stefan Geschwindner, D. Gareth Rees, Anna Sigurdardottir, Trevor C. I. Wilkinson, , Lingle Wang
The paper benchmarks free energy perturbation calculations for predicting mutation effects on protein-protein binding affinity and introduces an automated method to improve accuracy.
Journal of Molecular Biology · Apr 24, 2024Peer-reviewedBiophysics