Below you will find pages that utilize the taxonomy term “FEP”
Applying absolute free energy perturbation molecular dynamics to diffusively binding ligands.
Laracuente, X. E., Delfing, B. M., Luo, X., Olson, A., Jeffries, W., Bowers, S. R., Foreman, K. W., Lee, K.-H., Paige, M., Kehn-Hall, K., Lockhart, C., & Klimov, D. K. (2025) Applying absolute free energy perturbation molecular dynamics to diffusively binding ligands. J. Chem. Theory Comput. (accepted)
Can free energy perturbation simulations coupled with replica-exchange molecular dynamics study ligands with distributed binding sites?
Lockhart, C., Luo, X., Olson, A., Delfing, B. M., Laracuente, X., Foreman, K. W., Paige, M., Kehn-Hall, K., & Klimov, D. K. (2023) Can free energy perturbation simulations coupled with replica-exchange molecular dynamics study ligands with distributed binding sites? J. Chem. Inf. Model. 63(15): 4791-4802, doi: 10.1021/acs.jcim.3c00631