StructureChairsPavel HobzaPapers2007

2007

Abo-Riziq A., Crews B.O., Compagnon I., Oomens J., Meijer G., Von Helden G., Kabelac M., Hobza P., De Vries M.S.:
The mid-IR spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine.
Journal of Physical Chemistry A 111 (31): 7529-7536, 2007.

Bendova L., Jurecka P., Hobza P., Vondrasek J.:
Model of peptide bond-aromatic ring interaction: Correlated ab initio quantum chemical study.
Journal of Physical Chemistry B 111 (33): 9975-9979, 2007.

Cerny J., Hobza P.:
Non-covalent interactions in biomacromolecules.
Physical Chemistry Chemical Physics 9 (39): 5291-5303, 2007.

Cerny J., Jurecka P., Hobza P., Valdes H.:
Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): A promising tool for studying isolated small peptides.
Journal of Physical Chemistry A 111 (6): 1146-1154, 2007.

De Vries M.S., Hobza P.:
Gas-phase spectroscopy of biomolecular building blocks.
Annual Review of Physical Chemistry 58 (): 585-612, 2007.

Fanfrlik J., Hnyk D., Lepsik M., Hobza P.:
Interaction of heteroboranes with biomolecules: Part 2. The effect of various metal vertices and exo-substitutions.
Physical Chemistry Chemical Physics 9 (17): 2085-2093, 2007.

Fuentes-Cabrera M., Sumpter B.G., Sponer J.E., Sponer J., Petit L., Wells J.C.:
Theoretical study on the structure, stability, and electronic properties of the guanine-Zn-cytosine base pair in M-DNA.
Journal of Physical Chemistry B 111 (4): 870-879, 2007.

Jurecka P., Cerny J., Hobza P., Salahub D.R.:
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
Journal of Computational Chemistry 28 (2): 555-569, 2007.

Kabelac M., Hobza P.:
Hydration and stability of nucleic acid bases and base pairs.
Physical Chemistry Chemical Physics 9 (8): 903-917, 2007.

Kabelac M., Sherer E.C., Cramer C.J., Hobza P.:
DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo..
Chemistry (Weinheim an der Bergstrasse, Germany) 13 (7): 2067-2077, 2007.

Kabelac M., Sherer E.C., Cramer C.J., Hobza P.:
DNA base trimers: Empirical and quantum chemical ab initio calculations versus experiment in vacuo.
Chemistry - A European Journal 13 (7): 2067-2077, 2007.

Kabelac M., Valdes H., Sherer E.C., Cramer C.J., Hobza P.:
Benchmark RI-MP2 database of nucleic acid base trimers: Performance of different density functional models for prediction of structures and binding energies.
Physical Chemistry Chemical Physics 9 (36): 5000-5008, 2007.

Kolar M., Hobza P.:
Accurate theoretical determination of the structure of aromatic complexes is complicated: The phenol dimer and phenol⋯Methanol cases.
Journal of Physical Chemistry A 111 (26): 5851-5854, 2007.

Kubar T., Jurecka P., Cerny I., Rezac J., Otyepka M., Valdes H., Hobza P.:
Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems.
Journal of Physical Chemistry A 111 (26): 5642-5647, 2007.

Lee E.C., Kim D., Jurecka P., Tarakeshwar P., Hobza P., Kim K.S.:
Understanding of assembly phenomena by aromatic-aromatic interactions: Benzene Dimer and the substituted systems.
Journal of Physical Chemistry A 111 (18): 3446-3457, 2007.

McDowell S.E., Spackova N., Sponer J., Walter N.G.:
Molecular dynamics simulations of RNA: An in silico single molecule approach.
Biopolymers 85 (2): 169-184, 2007.

Meneni S.R., Shell S.M., Gao L., Jurecka P., Lee W., Sponer J., Zou Y., Chiarelli M.P., Cho B.P.:
Spectroscopic and theoretical insights into sequence effects of aminofluorene-induced conformational heterogeneity and nucleotide excision repair.
Biochemistry 46 (40): 11263-11278, 2007.

Muchova E., Slavicek P., Sobolewski A.L., Hobza P.:
Glycine in an electronically excited state: Ab initio electronic structure and dynamical calculations.
Journal of Physical Chemistry A 111 (24): 5259-5269, 2007.

Nachtigall P., Frolich K., Drobna H., Bludsky O., Nachtigallova D., Bulanek R.:
FTIR study of CO interactions with Li+ ions in micro- And mesoporous matrices: Coordination and localization of Li+ ions.
Journal of Physical Chemistry C 111 (30): 11353-11362, 2007.

Nachtigall P., Sauer J.:
Applications of quantum chemical methods in zeolite science.
Studies in Surface Science and Catalysis 168 (): 701-736, 2007.

Nachtigall P., Sauer J.:
Chapter 20 Applications of quantum chemical methods in zeolite science.
Studies in Surface Science and Catalysis 168 (): -, 2007.

Nurko S., Spirko R., Law A., Dennis V.W.:
Dosing intervals and hemoglobin control in patients with chronic kidney disease and anemia treated with epoetin alfa or darbepoetin alfa: A retrospective cohort study.
Clinical Therapeutics 29 (9): 2010-2021, 2007.

Otero Arean C., Nachtigallova D., Nachtigall P., Garrone E., Rodriguez Delgado M.:
Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites - The interplay of infrared spectroscopy and theoretical calculations.
Physical Chemistry Chemical Physics 9 (12): 1421-1437, 2007.

Perez A., Marchan I., Svozil D., Sponer J., Cheatham III T.E., Laughton C.A., Orozco M.:
Refinement of the AMBER force field for nucleic acids: Improving the description of α/γ conformers.
Biophysical Journal 92 (11): 3817-3829, 2007.

Pluhackova K., Hobza P.:
On the nature of the surprisingly small (red) shift in the halothane⋯acetone complex.
ChemPhysChem 8 (9): 1352-1356, 2007.

Pluhackova K., Jurecka P., Hobza P.:
Stabilisation energy of C6H6⋯C 6X6 (X = F, Cl, Br, I, CN) complexes: Complete basis set limit calculations at MP2 and CCSD(T) levels.
Physical Chemistry Chemical Physics 9 (6): 755-760, 2007.

Rejnek J., Hobza P.:
Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: Complete basis set calculations at the MP2 and CCSD(T) levels.
Journal of Physical Chemistry B 111 (3): 641-645, 2007.

Rezac J., Hobza P.:
On the nature of DNA-duplex stability..
Chemistry (Weinheim an der Bergstrasse, Germany) 13 (10): 2983-2989, 2007.

Rezac J., Hobza P.:
On the nature of DNA-duplex stability.
Chemistry - A European Journal 13 (10): 2983-2989, 2007.

Riley K.E., Hobza P.:
Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.
Journal of Physical Chemistry A 111 (33): 8257-8263, 2007.

Riley K.E., Vondrasek J., Hobza P.:
Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest.
Physical Chemistry Chemical Physics 9 (41): 5555-5560, 2007.

Ritze H.-H., Hobza P., Nachtigallova D.:
Electronic coupling in the excited electronic state of stacked DNA base homodimers.
Physical Chemistry Chemical Physics 9 (14): 1672-1675, 2007.

Sedivcova-Uhlikova T., Kapralova-Zdanska P.R., Spirko V.:
Radiative transition probabilities of CO2+.
International Journal of Quantum Chemistry 107 (14): 2654-2664, 2007.

Sedlak R., Jurecka P., Hobza P.:
Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry.
Journal of Chemical Physics 127 (7): -, 2007.

Soldan P., Spirko V.:
Tuning ab initio data to scattering length: The a 3∑ + state of KRb.
Journal of Chemical Physics 127 (12): -, 2007.

Sponer J.E., Reblova K., Mokdad A., Sychrovsky V., Leszczynski J., Sponer J.:
Leading RNA tertiary interactions: Structures, energies, and water insertion of a-minor and p-interactions. A quantum chemical view.
Journal of Physical Chemistry B 111 (30): 9153-9164, 2007.

Szatylowicz H., Krygowski T.M., Hobza P.:
How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline.
Journal of Physical Chemistry A 111 (1): 170-175, 2007.

Tame Parreira R.L., Galembeck S.E., Hobza P.:
On the origin of red and blue shifts of X-H and C-H stretching vibrations in formic acid (formate ion) and proton donor complexes.
ChemPhysChem 8 (1): 87-92, 2007.

Vondrasek J., Kubar T., Jenney Jr. F.E., Adams M.W.W., Kozisek M., Cerny J., Sklenar V., Hobza P.:
Dispersion interactions govern the strong thermal stability of a protein.
Chemistry - A European Journal 13 (32): 9022-9027, 2007.

Vrabel M., Hocek M., Havran L., Fojta M., Votruba I., Klepetarova B., Pohl R., Rulisek L., Zendlova L., Hobza P., Shih I.-H., Mabery E., Mackman R.:
Purines bearing phenanthroline or bipyridine ligands and their RuII complexes in position 8 as model compounds for electrochemical DNA labeling - Synthesis, crystal structure, electrochemistry, quantum chemical calculations, cytostatic and antiviral activity.
European Journal of Inorganic Chemistry (12): 1752-1769, 2007.

Wang W., Pitonak M., Hobza P.:
C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation.
ChemPhysChem 8 (14): 2107-2111, 2007.

Zendlova L., Hobza P., Kabelac M.:
Stability of nucleic acid base pairs in organic solvents: Molecular dynamics, molecular dynamics/quenching, and correlated ab initio study.
Journal of Physical Chemistry B 111 (10): 2591-2609, 2007.