Vondrášek J., Bendová L., Klusák V. ;, Hobza P.:
Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: Correlated ab initio quantum chemical calculations.
Journal of American Chemical Society 127 (8): 2615-2619, 2005.

Rulíšek L., Šebek P., Havlas Z., Hrabal R., Čapek P., Svatoš A.:
n experimental and theoretical study of stereoselectivity of furan-maleic anhydride and furan-maleimide Diels-Alder reactions.
Journal of Organic Chemistry 70 (16): 6295-6302, 2005.

Rulíšek L., Solomon E.I., Ryde U.:
A combined quantum and molecular mechanical study of the O-2 reductive cleavage in the catalytic cycle of multicopper oxidases.
Inorganic Chemistry 44 (16): 5612-5628, 2005.

Stříšovský K., Jirásková J., Mikulová A., Rulíšek L., Konvalinka J.:
Dual substrate and reaction specificity in mouse serine racemase: Identification of high-affinity dicarboxylate substrate and inhibitors and analysis of the beta-eliminase activity.
Biochemistry 44 (39): 13091-13100, 2005.

Horn M., Dolečková-Marešová L., Rulíšek L., Máša M., Vasiljeva O., Turk B., Gan-Erdene T., Baudyš M., Mareš M.:
Activation processing of cathepsin H impairs recognition by its propeptide.
Biological Chemistry 386 (9): 941-947, 2005.

Srnec M., Zahradník R.:
Diatomics AB (A = Be, Mg ; B = O, S) and oligomers thereof: A theoretical study.
Chemical Physics Letters 407 (4-6): 283-288, 2005.

Zahradník R., Srnec M., Havlas Z.:
Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study.
Collection of Czechoslovak Chemical Communications 70 (5): 559-578, 2005.