Biblio

Found 10 results
Filters: Author is Vitalis, A. and Keyword is molecular dynamics  [Clear All Filters]
2023
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.
2020
Cocina F., Vitalis A., Caflisch A..  2020.  SAPPHIRE-based clustering. Journal of Chemical Theory and Computation. 16(10):6383–6396.
2017
Bacci M., Vymětal J., Mihajlovic M., Caflisch A., Vitalis A..  2017.  Amyloid β fibril elongation by monomers involves disorder at the tip. Journal of Chemical Theory and Computation. 13(10):5117-5130.
Bacci M., Langini C., Vymětal J., Caflisch A., Vitalis A..  2017.  Focused conformational sampling in proteins.. Journal of Chemical Physics. 147(19):195102.
2015
Bacci M., Vitalis A., Caflisch A..  2015.  A molecular simulation protocol to avoid sampling redundancy and discover new states. Biochimica et Biophysica Acta (BBA) - General Subjects. 1850(5):889-902.
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.