2008
Babiak P., Němcová A., Rulíšek L., Beier P.:
On the miscibility of ethers and perfluorocarbons. An experimental and theoretical study.
Journal of Fluorine Chemistry 129 (5): 397-401, 2008.
Banáš P., Rulíšek L., Hánošová V., Svozil D., Walter N.G., Šponer J., Otyepka M.:
General base catalysis for cleavage by the active-site cytosine of the hepatitis delta virus ribozyme: QM/MM calculations establish chemical feasibility.
Journal of Physical Chemistry B 112 (35): 11177-11187, 2008.
Fanfrlík J., Brynda J., Řezáč J., Hobza P., Lepšík M., Šponer J.:
Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex.
Journal of Physical Chemistry B 112 (47): 15094-15102, 2008.
Grantz-Šašková K., Kožíšek M., Lepšík M., Brynda J., Řezáčová P., Kagan R.M., Machala L., Konvalinka J.:
Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Science 17 (9): 1555-1564, 2008.
Kožíšek M., Cígler P., Lepšík M., Fanfrlík J., Řezáčová P., Brynda J., Pokorná J., Plešek J., Grüner B., Grantz-Šašková J., Prejdová J., Král V., Konvalinka J.:
Inorganic polyhedral metallacarborane inhibitors of HIV protease: a new approach to overcoming antiviral resistance.
Journal of Medicinal Chemistry 51 (15): 4839-4843, 2008.
Kožíšek M., Svatoš A., Buděšínský M., Muck A., Bauer M.C., Kotrba P., Ruml T., Havlas Z., Linse S., Rulíšek L.:
Molecular design of specific metal-binding peptide sequences from protein fragments: Theory and Experiment.
Chemistry - A European Journal 14 (26): 7836-7846, 2008.
Král V., Mader P., Collard R., Fábry M., Hořejší M., Řezáčová P., Kožíšek M., Závada J., Sedláček J., Rulíšek L., Brynda J.:
Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations.
Proteins: Structure, Function and Bioinformatics 71 (3): 1275-1287, 2008.
Malkov A.V., Ramírez-Lopéz P., Bendová L., Rulíšek L., Dufková L., Kotora M., Zhu F., Kočovský P.:
On the mechanism of asymmetric allylation of aldehydes with allyltrichlorosilanes catalyzed by QUINOX, a chiral isoquinoline N-oxide.
Journal of American Chemical Society 130 (15): 5341-5348, 2008.
Ončák M., Srnec M.:
Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i=1, 2, 3): Ab initio study.
Journal of Computational Chemistry 29 (2): 233-246, 2008.
Sehnal P., Krausová Z., Teplý F., Stará I., Starý I., Rulíšek L., Šaman D., Císařová I.:
On the origin of diastereoselectivity in [2+2+2] cycloisomerization of chiral triynes: Controlling helicity of helicene-like compounds by thermodynamic factors.
Journal of Organic Chemistry 73 (6): 2074-2082, 2008.
Srnec M., Chalupský J., Rulíšek L.:
Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin?
Collection of Czechoslovak Chemical Communications 73 (10): 1231-1244, 2008.
Srnec M., Chalupský J., Fojta M., Zendlová L., Havran L., Hocek M., Kývala M., Rulíšek L.:
Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium (II/III) and osmium (II/III) complexes.
Journal of American Chemical Society 130 (33): 10947-10954, 2008.
Srnec M., Ončák M., Zahradník R.:
Reaction mechanism of oxidation, hydroxylation, and epoxidation by hypofluorous acid: A theoretical study of unusual H-bond-assisted catalysis.
Journal of Physical Chemistry A 112 (6): 3631-3637, 2008.
Valdes H., Klusák V., Pitoňák M., Exner O., Starý I., Hobza P., Rulíšek L. :
Evaluation of the intramolecular basis set superposition error in the calculations of langer molecules: [n]helicenes and Phe -Gly-Phe tripeptide.
Journal of Computational Chemistry 29 (6): 861-870, 2008.