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Mishra, S., & Caflisch, A. (2011). Dynamics in the active site of β-secretase: A network analysis of atomistic simulations. Biochemistry, 50(43), 9328-9339. https://doi.org/10.1021/bi2011948 (Original work published)

Friedman, R., & Caflisch, A. (2010). On the orientation of the catalytic dyad in aspartic proteases. Proteins, 78(6), 1575-1582. https://doi.org/10.1002/prot.22674 (Original work published)

Huang, D., & Caflisch, A. (2010). Library screening by fragment-based docking. Journal of Molecular Recognition, 23(2), 183-193. https://doi.org/10.1002/jmr.981 (Original work published 2010)

Kolb, P., & Caflisch, A. (2006). Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. Journal of Medicinal Chemistry, 49(25), 7384-7392. https://doi.org/10.1021/jm060838i (Original work published)

Huang, D., Lüthi, U., Kolb, P., Cecchini, M., Barberis, A., & Caflisch, A. (2006). In silico discovery of beta-secretase inhibitors. Journal of the American Chemical Society, 128(16), 5436-5443. https://doi.org/10.1021/ja0573108 (Original work published)

Gorfe, A. A., & Caflisch, A. (2005). Functional plasticity in the substrate binding site of beta-secretase. Structure, 13(10), 1487-1498. https://doi.org/10.1016/j.str.2005.06.015 (Original work published 2005)

Huang, D., Lüthi, U., Kolb, P., Edler, K., Cecchini, M., Audetat, S., … Caflisch, A. (2005). Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations. Journal of Medicinal Chemistry, 48(16), 5108-5111. https://doi.org/10.1021/jm050499d (Original work published)

Huang, D., & Caflisch, A. (2004). Efficient evaluation of binding free energy using continuum electrostatics solvation. Journal of Medicinal Chemistry, 47(23), 5791-5797. https://doi.org/10.1021/jm049726m (Original work published)