Biblio

Found 18 results
Filters: Author is Vitalis, A.  [Clear All Filters]
2020
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.
Cocina F., Vitalis A., Caflisch A..  2020.  SAPPHIRE-based clustering.. Journal of Chemical Theory and Computation.
2018
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.
2012
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.
2011
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.