Gutten O., Beššeová I., Rulíšek L.:
Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?.
Journal of Physical Chemistry A 115: 11394-11402, 2011.

Hu L. H., Farrokhnia M., Heimdal J., Shleev S., Rulíšek L., Ryde U.:
Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases.
Journal of Physical Chemistry B 115: 13111-13126, 2011.

Pohl R., Rulíšek L., Rejman D.:
The stability and reactivity of activated acryloylcarbamates as reagents for the synthesis of N-1 substituted thymine and uracil - an NMR and DFT study.
Journal of Physical Organic Chemistry 24: 423-430, 2011.

Révész A., Schröder D., Rokob T.A., Havlík M., Dolenský B.:
In-flight epimerization of a bis-Tröger base.
Angewandte Chemie 50: 2401-2404, 2011.

Rokob T.A., Rulíšek L., Šrogl J., Révész A., Zins E.-L., Schröder D.:
On the Mechanism of the Copper-Mediated C-S Bond Formation in the Intramolecular Disproportionation of Imine Disulfides.
Inorganic Chemistry 50: 9968-9979, 2011.

Srnec M., Ryde U., Rulíšek L.:
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study.
Faraday Discussions 148: 41-53, 2011.

Plechanovová A., Byun Y., Alquicer G., Škultétyová Ľ., Mlčochová P., Němcová A., Kim H.J., Navrátil M., Mease R., Lubkowski J., Pomper M., Konvalinka J., Rulíšek L., Bařinka C.:
Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity.
Journal of Medicinal Chemistry 54: 7535-7546, 2011.

Heimdal J., Kaukonen M., Srnec M., Rulíšek L., Ryde U.:
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
ChemPhysChem 12: 3337-3347, 2011.