Vargas-Rosales, P. A., Giangreco, G., & Caflisch, A. (2025). Disrupting Amyloid Filaments of Tau by Means of Electric Fields. The Journal of Physical Chemistry B, 129(36), 9124-9137. https://doi.org/10.1021/acs.jpcb.5c04393 (Original work published)
Xiang, Y., Zhai, G., Li, Y., Wang, M., Chen, X., Wang, R., … Chen, L. (2023). Ginkgolic acids inhibit SARS-CoV-2 and its variants by blocking the spike protein/ACE2 interplay. International Journal of Biological Macromolecules, 226, 780-792. https://doi.org/10.1016/j.ijbiomac.2022.12.057 (Original work published)
Dehabadi, M. H., Caflisch, A., Ilie, I. M., & Firouzi, R. (2022). Interactions of curcumin’s degradation products with the Aβ dimer: a computational study. The Journal of Physical Chemistry B, 126(39), 7627-7637. https://doi.org/10.1021/acs.jpcb.2c05846 (Original work published)
Langini, C., Caflisch, A., & Vitalis, A. (2017). The ATAD2 bromodomain binds different acetylation marks on the histone H4 in similar fuzzy complexes. The Journal of Biological Chemistry, 292(40), 16734-16745. https://doi.org/10.1074/jbc.M117.786350 (Original work published)
Reichen, C., Hansen, S., Forzani, C., Honegger, A., Fleishman, S. J., Zhou, T., … Plückthun, A. (2016). Computationally designed armadillo repeat proteins for modular peptide recognition. Journal of Molecular Biology, 428(22), 4467-4489. https://doi.org/10.1016/j.jmb.2016.09.012 (Original work published)
Müller, C. S., Knehans, T., Davydov, D. R., Bounds, P. L., von Mandach, U., Halpert, J. R., … Koppenol, W. H. (2016). Correction to "Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations". Biochemistry, 55(39), 5647. https://doi.org/10.1021/acs.biochem.6b00904 (Original work published)
Ben Halima, S., Mishra, S., Raja, K. M. P., Willem, M., Baici, A., Simons, K., … Rajendran, L. (2016). Specific inhibition of β-secretase processing of the Alzheimer disease amyloid precursor protein. Cell Reports, 14(9), 2127-2141. https://doi.org/10.1016/j.celrep.2016.01.076 (Original work published)
Huang, D., & Caflisch, A. (2015). The roles of the conserved tyrosine in the β2-α2 loop of the prion protein. Prion, 9(6), 412-419. https://doi.org/10.1080/19336896.2015.1115944
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)
Müller, C. S., Knehans, T., Davydov, D. R., Bounds, P. L., von Mandach, U., Halpert, J. R., … Koppenol, W. H. (2015). Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations. Biochemistry, 54(3), 711-721. https://doi.org/10.1021/bi5011656 (Original work published)