Below you will find pages that utilize the taxonomy term “inhibitors”
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
Binding of Venezuelan equine encephalitis virus inhibitors to importin-α receptors explored with all-atom replica exchange molecular dynamics.
Delfing, B. M., Olson, A., Laracuente, X., Foreman, K. W., Paige, M., Kehn-Hall, K., Lockhart, C., & Klimov, D. K. (2023) Binding of Venezuelan equine encephalitis virus inhibitors to importin-α receptors explored with all-atom replica exchange molecular dynamics. J. Phys. Chem. B 127(14): 3175-3186, doi: 10.1021/acs.jpcb.3c00429