Publikationen von S. Donnini
Alle Typen
Zeitschriftenartikel (4)
1.
Zeitschriftenartikel
13 (1), S. 147 - 160 (2017)
Accurate three states model for amino acids with two chemically coupled titrating sites in explicit solvent atomistic constant pH simulations and pKa calculations. Journal of Chemical Theory and Computation 2.
Zeitschriftenartikel
91 (9), S. 839 - 846 (2013)
Constant pH simulations with the coarse-grained MARTINI model—Application to oleic acid aggregates. Canadian Journal of Chemistry 3.
Zeitschriftenartikel
76 (1), S. 138 - 150 (2009)
Inclusion of ionization states of ligands in affinity calculations. Proteins: Structure, Function, and Bioinformatics 4.
Zeitschriftenartikel
64 (3), S. 700 - 710 (2006)
The planar conformation of a strained proline ring: A QM/MM study. Proteins Konferenzbeitrag (1)
5.
Konferenzbeitrag
104 (Supplement 1), 2 Aufl., S. 169A - 169A (2013)
Fatty acid aggregates simulated using constant pH molecular dynamics with a coarse-grained model. 57th Annual Meeting of the Biophysical-Society , Philadelphia/PA, 02. Februar 2013 - 06. Februar 2013. Biophysical Journal