Ligands binding diffusively to protein target act as inhibitors of protein-protein interactions.

Jeffries, W., Delfing, B. M., Laracuente, X. E., Luo, X., Olson, A., Foreman, K. W., Lee, K. H., Petruncio, G., De Benedictis, V., Paige, M. Kehn-Hall, K., Lockhart, C., & Klimov, D. K. (2025) Ligands binding diffusively to protein target act as inhibitors of protein-protein interactions. PLoS Comput. Biol. (accepted)

Competitive binding of viral nuclear localization signal peptide and inhibitor ligands to importin-α nuclear transport protein.

Delfing, B. M., Laracuente, X., Jeffries, W., Luo, X., Olson, A., Foreman, K. W., Petruncio, G., Lee, K. H., Paige, M., Kehn-Hall, K., Lockhart, C., & Klimov, D. K. (2024) Competitive binding of viral nuclear localization signal peptide and inhibitor ligands to importin-α nuclear transport protein. J. Chem. Inf. Model. 64(13): 5262-5272, doi: 10.1021/acs.jcim.4c00626

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