Xu, M., Caflisch, A., & Hamm, P. (2016). Protein structural memory influences ligand binding mode(s) and unbinding rates. Journal of Chemical Theory and Computation, 12(3), 1393-1399. https://doi.org/10.1021/acs.jctc.5b01052 (Original work published)
Huang, D., & Caflisch, A. (2011). Small molecule binding to proteins: Affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem, 6(9), 1578-80. https://doi.org/10.1002/cmdc.201100237 (Original work published)
Huang, D., & Caflisch, A. (2011). The free energy landscape of small molecule unbinding. PLoS Computational Biology, 7(2), e1002002. https://doi.org/10.1371/journal.pcbi.1002002 (Original work published 2011)