Ilie, I. M., Ehrhardt, C., Caflisch, A., & Weitz-Schmidt, G. (2023). Decrypting Integrins by mixed-solvent molecular dynamics simulations. Journal of Chemical Information and Modeling, 63, 3878–3891. https://doi.org/10.1021/acs.jcim.3c00480 (Original work published)
Zhao, H., Dong, J., Lafleur, K., Nevado, C., & Caflisch, A. (2012). Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics. ACS Medicinal Chemistry Letters, 3(10), 834-838. https://doi.org/10.1021/ml3001984
Caflisch, A., & Hamm, P. (2012). Complexity in protein folding: Simulation meets experiment. Current Physical Chemistry, 2(1), 4-11. https://doi.org/10.2174/1877946811202010004
Huang, D., & Caflisch, A. (2012). How does Darunavir prevent HIV-1 protease dimerization? Journal of Chemical Theory and Computation, 8(5), 1786-1794. https://doi.org/10.1021/ct300032r
Marchand, F., & Caflisch, A. (2010). Fast analytical continuum treatments of solvation. In M. Feig (Ed.), Modeling Solvent Environments: Applications to Simulations of Biomolecules (pp. 209-232). Weinheim: 2010 WILEY-VCH Verlag GmbH & Co. KGaA. https://doi.org/10.1002/9783527629251.ch9
Uk, B., Taufer, M., Stricker, T., Settanni, G., Cavalli, A., & Caflisch, A. (2003). Combining task- and data parallelism to speed up protein folding on a desktop grid platform. Proceedings of the 3rd IEEE ACM International Symposium on Cluster Computing and the Grid (CCGrid 2003). Presented at the. Tokyo: IEEE. https://doi.org/10.1109/CCGRID.2003.1199374