Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
J. M. Sampson, D. A. Cannon, J. Duan, A. P. Sergeeva, J. C. K. Epstein, P. S. Katsamba, S. M. Mannepalli, F. A. Bahna, H. Adihou, S. M. Gueret, R. Gopalakrishnan, S. Geschwindner, D. G. Rees, A. Sigurdardottir, T. Wilkinson, , L. 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.
bioRxiv · Apr 22, 2024Biophysics