2011

Kupka T., Stachow M., Nieradka M., Kaminský J.Kupka T., Stachow M., Nieradka M., Kaminský J., Pluta T., Sauer S.A.:
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
Magnetic Resonance in Chemistry 49 5: 231-236, 2011.

Kaminský J., Kubelka J., Bouř P.:
Theoretical Modeling of Peptide alpha-Helical Circular Dichroism in Aqueous Solution.
Journal of Physical Chemistry A 115 9: 1734-1742, 2011.

Kaminský J., Bouř P., Kubelka J.:
Simulations of the Temperature Dependence of Amide I Vibration.
Journal of Physical Chemistry A 115 1: 30-34, 2011.

Kaminský J., Dvořáková H., Štursa J., Moravcová J.:
Problems with a conformation assignmentof aryl-substituted resorc[4]arenes.
Collection of Czechoslovak Chemical Communications 76 10: 1199-1222, 2011.

Dračinský M., Benda L., Bouř P.:
Ab initio modeling of fused silica, crystal quartz, and water Raman spectra.
Chemical Physics Letters 512 1-3: 54-59, 2011.

Benda L., Schneider B., Sychrovský V.:
Calculating the Response of NMR Shielding Tensor sigma(P-31) and (2)J(P-31,C-13) Coupling Constants in Nucleic Acid Phosphate to Coordination of the Mg2+ Cation.
Journal of Physical Chemistry A 115 11: 2385-2395, 2011.

Benda L., Straka M., Tanaka Y., Sychrovský V.:
On the role of mercury in the non-covalent stabilisation of consecutive U-Hg-II-U metal-mediated nucleic acid base pairs: metallophilic attraction enters the world of nucleic acids.
Physical Chemistry Chemical Physics 13 1: 100-103, 2011.

Zawada Z., Šebestík J., Šafařík M., Bouř P.:
Dependence of the Reactivity of Acridine on Its Substituents: A Computational and Kinetic Study.
European Journal of Organic Chemistry 34: 6989-6997, 2011.

Šebestík J., Marques S. M., Fale P. L., Santos S., Arduino D. M., Cardoso S. M., Oliveira C. R., Serralheiro M. LM., Santos M. A.:
Bifunctional phenolic-choline conjugates as anti-oxidants and acetylcholinesterase inhibitors.
Journal of Enzyme Inhibition and Medicinal Chemistry 26 4: 485-497, 2011.

Šebestík J., Zawada Z., Šafařík M., Hlaváček J.:
Comparative syntheses of peptide thioesters derived from mouse and human prion proteins.
Amino Acids 41 : S78-S79, 2011.

Šebestík J., Bouř P.:
Raman Optical Activity of Methyloxirane Gas and Liquid.
Journal of Physical Chemistry Letters 2 5: 498-502, 2011.

Šebestík J., Niederhafner P., Ježek J.:
Peptide and glycopeptide dendrimers and analogous dendrimeric structures and their biomedical applications.
Amino Acids 40 2: 301-370, 2011.

Šebestík J., Šafařík M., Bouř P.:
Iron Complexes of Peptide Conjugates: Theoretical and Spectroscopic Study.
Biopolymers 96 4: 506-506, 2011.

Standara S., Kulhánek P., Marek R., Horníček J., Bouř P., Straka M.:
Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene.
Theoretical Chemistry Accounts 129 3-5: 677-684, 2011.

Standara S., Bouzková K., Straka M., Zacharová Z., Hocek M., Marek J., Marek R.:
Interpretation of substituent effects on C-13 and N-15 NMR chemical shifts in 6-substituted purines.
Physical Chemistry Chemical Physics 13 35: 15854-15864, 2011.

Profant V., Baumruk V., Li X.J., Šafařík M., Bouř P.:
Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra.
Journal of Physical Chemistry B 115 50: 15079-15089, 2011.

Andrushchenko V., Tsankov D., Krasteva M., Wieser H., Bouř P.:
Spectroscopic Detection of DNA Quad ruplexes by Vibrational Circular Dichroism.
Journal of the American Chemical Society 133 38: 15055-15064, 2011.

Dolenský B., Parchansky V., Matějka P., Havlík M., Bouř P., Král V.:
Determination of relative configuration of symmetrical bis-Troger's base derivatives.
Journal of Molecular Structure 996 1-3: 69-74, 2011.

Yamamoto S., Watarai H., Bouř P.:
Monitoring the Backbone Conformation of Valinomycin by Raman Optical Activity.
Chemphyschem 12 8: 1509-1518, 2011.

Hopmann K.H., Ruud K., Pecul M., Kudelski A., Dračinský M., Bouř P.:
Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra.
Journal of Physical Chemistry B 115 14: 4128-4137, 2011.

Yamamoto S., Bouř P.:
On the limited precision of transfer of molecular optical activity tensors.
Collection of Czechoslovak Chemical Communications 76 5: 567-583, 2011.

Sorokin V. A., Valeev V. A., Usenko E. L., Andrushchenko V. V.:
Divalent metal ion effect on helix-coil transition of high molecular weight DNA in neutral and alkaline solutions.
International Journal of Biological Macromolecules 48 2: 369-374, 2011.

Šebestík J., Reiniš M., Ježek J.:
Carbohydrate-Containing Dendrimers in Biomedical Applications.
In Polysaccharides in Medicinal and Pharmaceutical Applications, edited by Popa, V., 353-384. Shawbury, Shrewsbury, Shropshire, UK: Smithers Rapra 2011.

ng>, Pluta T., Sauer S. PA.:
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
Magnetic Resonance in Chemistry 49 5: 231-236, 2011.

Kaminský J., Kubelka J., Bouř P.:
Theoretical Modeling of Peptide alpha-Helical Circular Dichroism in Aqueous Solution.
Journal of Physical Chemistry A 115 9: 1734-1742, 2011.

Kaminský J., Bouř P., Kubelka J.:
Simulations of the Temperature Dependence of Amide I Vibration.
Journal of Physical Chemistry A 115 1: 30-34, 2011.

Kaminský J., Dvořáková H., Štursa J., Moravcová J.:
Problems with a conformation assignmentof aryl-substituted resorc[4]arenes.
Collection of Czechoslovak Chemical Communications 76 10: 1199-1222, 2011.

Dračinský M., Benda L., Bouř P.:
Ab initio modeling of fused silica, crystal quartz, and water Raman spectra.
Chemical Physics Letters 512 1-3: 54-59, 2011.

Benda L., Schneider B., Sychrovský V.:
Calculating the Response of NMR Shielding Tensor sigma(P-31) and (2)J(P-31,C-13) Coupling Constants in Nucleic Acid Phosphate to Coordination of the Mg2+ Cation.
Journal of Physical Chemistry A 115 11: 2385-2395, 2011.

Benda L., Straka M., Tanaka Y., Sychrovský V.:
On the role of mercury in the non-covalent stabilisation of consecutive U-Hg-II-U metal-mediated nucleic acid base pairs: metallophilic attraction enters the world of nucleic acids.
Physical Chemistry Chemical Physics 13 1: 100-103, 2011.

Zawada Z., Šebestík J., Šafařík M., Bouř P.:
Dependence of the Reactivity of Acridine on Its Substituents: A Computational and Kinetic Study.
European Journal of Organic Chemistry 34: 6989-6997, 2011.

Šebestík J., Marques S. M., Fale P. L., Santos S., Arduino D. M., Cardoso S. M., Oliveira C. R., Serralheiro M. LM., Santos M. A.:
Bifunctional phenolic-choline conjugates as anti-oxidants and acetylcholinesterase inhibitors.
Journal of Enzyme Inhibition and Medicinal Chemistry 26 4: 485-497, 2011.

Šebestík J., Zawada Z., ©afařík M., Hlaváček J.:
Comparative syntheses of peptide thioesters derived from mouse and human prion proteins.
Amino Acids 41 : S78-S79, 2011.

Šebestík J., Bouř P.:
Raman Optical Activity of Methyloxirane Gas and Liquid.
Journal of Physical Chemistry Letters 2 5: 498-502, 2011.

Šebestík J., Niederhafner P., Ježek J.:
Peptide and glycopeptide dendrimers and analogous dendrimeric structures and their biomedical applications.
Amino Acids 40 2: 301-370, 2011.

Šebestík J., Šafařík M., Bouř P.:
Iron Complexes of Peptide Conjugates: Theoretical and Spectroscopic Study.
Biopolymers 96 4: 506-506, 2011.

Standara S., Kulhánek P., Marek R., Horníček J., Bouř P., Straka M.:
Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene.
Theoretical Chemistry Accounts 129 3-5: 677-684, 2011.

Standara S., Bouzková K., Straka M., Zacharová Z., Hocek M., Marek J., Marek R.:
Interpretation of substituent effects on C-13 and N-15 NMR chemical shifts in 6-substituted purines.
Physical Chemistry Chemical Physics 13 35: 15854-15864, 2011.

Profant V., Baumruk V., Li X. J., Šafařík M., Bouř P.:
Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra.
Journal of Physical Chemistry B 115 50: 15079-15089, 2011.

Andrushchenko V., Tsankov D., Krasteva M., Wieser H., Bouř P.:
Spectroscopic Detection of DNA Quad ruplexes by Vibrational Circular Dichroism.
Journal of the American Chemical Society 133 38: 15055-15064, 2011.

Dolenský B., Parchansky V., Matějka P., Havlik M., Bouř P., Král V.:
Determination of relative configuration of symmetrical bis-Troger's base derivatives.
Journal of Molecular Structure 996 1-3: 69-74, 2011.

Yamamoto S., Watarai H., Bouř P.:
Monitoring the Backbone Conformation of Valinomycin by Raman Optical Activity.
Chemphyschem 12 8: 1509-1518, 2011.

Hopmann K. H., Ruud K., Pecul M., Kudelski A., Dračinský M., Bouř P.:
Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra.
Journal of Physical Chemistry B 115 14: 4128-4137, 2011.

Yamamoto S., Bouř P.:
On the limited precision of transfer of molecular optical activity tensors.
Collection of Czechoslovak Chemical Communications 76 5: 567-583, 2011.

Sorokin V. A., Valeev V. A., Usenko E. L., Andrushchenko V. V.:
Divalent metal ion effect on helix-coil transition of high molecular weight DNA in neutral and alkaline solutions.
International Journal of Biological Macromolecules 48 2: 369-374, 2011.

Šebestík J., Reiniš M., Ježek J.:
Carbohydrate-Containing Dendrimers in Biomedical Applications.
In Polysaccharides in Medicinal and Pharmaceutical Applications, edited by Popa, V., 353-384. Shawbury, Shrewsbury, Shropshire, UK: Smithers Rapra 2011.