Found 24 results
Filters: Keyword is molecular dynamics  [Clear All Filters]
Caflisch A..  2020.  Kinetic control of amyloidogenesis calls for unconventional drugs to fight Alzheimer's disease. ACS Chemical Neuroscience. 11(2):103-104.
Cocina F., Vitalis A., Caflisch A..  2020.  SAPPHIRE-based clustering. Journal of Chemical Theory and Computation. 16(10):6383–6396.
Śledź P., Caflisch A..  2018.  Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology. 48:93-102.
Zhu J., Zhou C., Caflisch A..  2018.  Structure-based discovery of selective BRPF1 bromodomain inhibitors. European Journal of Medicinal Chemistry. (155):337-352.
Magno A., Steiner S., Caflisch A..  2013.  Mechanism and kinetics of acetyl-lysine binding to bromodomains. Journal of Chemical Theory and Computation. 9(9):4225-4232.
Vitalis A., Caflisch A..  2012.  50 years of Lifson–Roig models: Application to molecular simulation data. Journal of Chemical Theory and Computation. 8(1):363-373.
Vitalis A., Caflisch A..  2012.  Efficient construction of mesostate networks from molecular dynamics trajectories. Journal of Chemical Theory and Computation. 8(2):1108-1120.
Zhou T., Caflisch A..  2012.  Free energy guided sampling. Journal of Chemical Theory and Computation. 8(6):2134-2140.
Magno A., Pellarin R., Caflisch A..  2012.  Mechanisms and kinetics of amyloid aggregation investigated by a phenomenological coarse-grained model. Computational Modeling of Biological Systems: Modeling Macromolecular Assemblies. :191-214.
Levy Y., Caflisch A..  2003.  Flexibility of monomeric and dimeric HIV-1 protease. The Journal of Physical Chemistry B. 107(13):3068-3079.