Found 22 results
Filters: Author is Vitalis, A.  [Clear All Filters]
Widmer J., Langini C., Vitalis A., Caflisch A..  2023.  Optimized reaction coordinates for analysis of enhanced sampling. The Journal of Chemical Physics. 159(1):015101-24.
Marchand J.-R., Knehans T., Caflisch A., Vitalis A..  2020.  An ABSINTH-based protocol for predicting binding affinities between proteins and small molecules.. Journal of Chemical Information and Modeling. 60(10):5188-5202.
Cocina F., Vitalis A., Caflisch A..  2020.  SAPPHIRE-based clustering. Journal of Chemical Theory and Computation. 16(10):6383–6396.
Esposito C., Vitalis A..  2018.  Precise estimation of transfer free energies for ionic species between similar media.. Physical Chemistry Chemical Physics. 20(42):27003-27010.
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.
Convertino M., Vitalis A., Caflisch A..  2011.  Disordered binding of small molecules to Aβ(12-28). The Journal of Biological Chemistry. 286(48):41578-41588.