2013
Kessler J., Dračínský M., Bouř P.:
Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties.
Journal of Computational Chemistry 34: 366-371, 2013.
Toušek J., Straka M., Sklenář V., Marek R.:
Origin of the Conformational Modulation of the 13C NMR Chemical Shift of Methoxy Groups in Aromatic Natural Compounds.
Journal of Physical Chemistry A 117: 661-669, 2013.
Li X., Hopmann K.H., Hudecová J., Isaksson J., Novotná J., Stensen W., Andrushchenko V., Urbanová M., Svendsen J.S., Bouř P., Ruud K.:
Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods.
Journal of Physical Chemistry A 117: 1721-1736, 2013.
Zawada Z., Šafařík M., Dvořáková E., Janoušková O., Březinová A., Stibor I., Holada K., Bouř P., Hlaváček J., Šebestík J.:
Quinacrine reactivity with prion proteins and prion-derived peptides.
Amino Acids 44: 1279-1292, 2013.
Sorokin, V.A. Valeev V.A., Usenko E.L., Rakovsky Y.P., Andrushchenko V.:
Specific features of Zn2+, Co2+ and Ni2+ ion binding to DNA in alkaline solutions.
International Journal of Biological Macromolecules 55: 137-141, 2013.
Štěpánek P., Straka M., Andrushchenko V., Bouř P.:
Communication: Fullerene resolution by the magnetic circular dichroism.
Journal of Chemical Physics 138: 151103/1-151103/4, 2013.
Štěpánek P., Bouř P.:
Computation of magnetic circular dichroism by sum-over-states summations.
Journal of Computational Chemistry 34: 1531-1539, 2013.
Dračínský M., Procházková, E., Kessler J., Šebestík J., Matějka P., Bouř P.:
Resolution of Organic Polymorphic Crystals by Raman Spectroscopy.
Journal of Physical Chemistry B 117: 7297-7307, 2013.
Kupka T., Stachów M., Stobinski L., Kaminský J.:
3He NMR: from free gas to its encapsulation in fullerene.
Magnetic Resonance in Chemistry 51: 463-468, 2013.
Kupka T., Stachów M., Kaminský J., Sauer S.P.A.:
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
Magnetic Resonance in Chemistry 51: 482-489, 2013.
Standara S., Kulhánek P., Marek R., Straka M.:
129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent.
Journal of Computational Chemistry 34: 1890-1898, 2013.
Šebera J., Burda J., Straka M., Ono A., Kojima C., Tanaka Y., Sychrovský V.:
Formation of a Thymine-HgII-Thymine Metal-Mediated DNA Base Pair: Proposal and Theoretical Calculation of the Reaction Pathway.
Chemistry - A European Journal 19: 9884-9894, 2013.
Hudecová J., Profant V., Novotná P., Baumruk V., Urbanová M., Bouř P.:
CH Stretching Region: Computational Modeling of Vibrational Optical Activity.
Journal of Chemical Theory and Computation 9: 3096-3108, 2013.
Kaminský J., Buděšínský M., Taubert S., Bouř P., Straka M.:
Fullerene C70 characterization by 13C NMR and the importance of the solvent and dynamics in spectral simulations.
Physical Chemistry Chemical Physics 15: 9223-9230, 2013.
Parchaňský, V., Kapitán J., Kaminský J., Šebestík J., Bouř P.:
Ramachandran Plot for Alanine Dipeptide as Determined from Raman Optical Activity.
Journal of Physical Chemistry Letters 4: 2763-2768, 2013.
Yamamoto S., Bouř P.:
Transition polarizability model of induced resonance Raman optical activity.
Journal of Computational Chemistry 34: 2152-2158, 2013.
Pazderková M., Profant V., Hodačová, J., Šebestík J., Pazderka T., Novotná P., Urbanová M., Šafařík M., Buděšínský M., Tichý, M., Bednárová L., Baumruk V., Maloň P.:
Nonplanar Tertiary Amides in Rigid Chiral Tricyclic Dilactams. Peptide Group Distortions and Vibrational Optical Activity.
Journal of Physical Chemistry B 117: 9626-9642, 2013.
Kratochvílová I., Vala M., Weiter M., Špérová M., Schneider B., Páv O., Šebera J., Rosenberg I., Sychrovský V.:
Charge transfer through DNA/DNA duplexes and DNA/RNA hybrids: complex theoretical and experimental studies.
Biophysical Chemistry 180-181: 127-134, 2013.
Kupka T., Nieradka M., Kaminský J., Stobinski L.:
Modeling 21Ne NMR parameters for carbon nanosystems.
Magnetic Resonance in Chemistry 51: 676-681, 2013.
Makrlík E., Novák V., Vaňura P., Bouř P.:
Experimental and theoretical study on complexation of Li+ with lithium ionophore VIII.
Monatshefte fur Chemie 144: 1607-1611, 2013.
Sorokin V.A., Valeev V.A., Usenko E.L., Andrushchenko V.:
Effect of Zn2+ and temperature on the conformational equilibrium of single-stranded polyA in neutral solutions.
International Journal of Biological Macromolecules 61: 448-452, 2013.
Kupka T., Stachów M., Chelmecka E., Pasterny K., Stobinska M., Stobinski L., Kaminský J.:
Efficient Modeling of NMR Parameters in Carbon Nanosystems.
Journal of Chemical Theory and Computation 9: 4275-4286, 2013.
Makrlík E., Novák V., Vaňura P., Bouř P.:
Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study.
Journal of Radioanalytical and Nuclear Chemistry 298: 2065-2068, 2013.
Scafato P., Caprioli F., Pisani L., Padula D., Santoro F., Mazzeo G., Abbate S., Lebon F., Longhi G.:
Combined use of three forms of chiroptical spectroscopies in the study of the absolute configuration and conformational properties of 3-phenylcyclopentanone, 3-phenylcyclohexanone, and 3-phenylcycloheptanone.
Tetrahedron 69: 10752-10762, 2013.
Sedlák F., Šácha P., Blechová M., Březinová A., Šafařík M., Šebestík J., Konvalinka J.:
Glutamate carboxypeptidase II does not process amyloid-beta peptide.
FASEB Journal 27: 2626-2632, 2013.
Emmer J., Vavrinská A., Sychrovský V., Benda L., Kříž Z., Koča J., Boelens R., Sklenář V., Trantírek L.:
Influence of the O-phosphorylation of serine, threonine and tyrosine in proteins on the amidic 15N chemical shielding anisotropy tensors.
Journal of Biomolecular NMR 55: 59-70, 2013.