2011
Přenosil O., Pitoňák M., Sedlák R., Kabeláč M., Hobza P.:
H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study.
Zeitschrift fur Physikalische Chemie-international Journal of Research in Physical Chemistry \& Chemical Physics 225 (5, Sp. Iss. SI): 553-574, 2011.
Dobeš P., Řezáč J., Fanfrlík J., Otyepka M., Hobza P.:
Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails.
Journal of Physical Chemistry B 115 (26): 8581-8589, 2011.
Svadlenak N., Ligare M., Gulian L. E., Callahan M. P., Gengeliczki Z., Nachtigalla D., Hobza P., de Vries M. S.:
Spectroscopy of isolated prebiotic nucleobases.
Abstracts of Papers of the American Chemical Society 241 (241st National Meeting and Exposition of the American-Chemical-Society (ACS), Anaheim, CA, MAR 27-31, 2011): 0065-7727, 2011.
Kolář M., Kubař T., Hobza P.:
On the Role of London Dispersion Forces in Biomolecular Structure Determination.
Journal of Physical Chemistry B 115 (24): 8038-8046, 2011.
Zelený T., Hobza P., Nachtigallová D., Ruckenbauer M., Lischka H.:
PHOTODYNAMICS OF THE ADENINE MODEL 4-AMINOPYRIMIDINE EMBEDDED WITHIN DOUBLE STRAND OF DNA.
Collection of Czechoslovak Chemical Communications 76 (6): 631-643, 2011.
Bludský O., Nachtigall P., Špirko V.:
VIBRATIONAL DYNAMICS OF ADSORBED CO2: SEPARABILITY OF THE CO2 ASYMMETRIC STRETCHING MODE.
Collection of Czechoslovak Chemical Communications 76 (6): 669-682, 2011.
Pitoňák M., Aquilante F., Hobza P., Neogrady P., Noga J., Urban M.:
PARALLELIZED IMPLEMENTATION OF THE CCSD(T) METHOD IN MOLCAS USING OPTIMIZED VIRTUAL ORBITALS SPACE AND CHOLESKY DECOMPOSED TWO-ELECTRON INTEGRALS.
Collection of Czechoslovak Chemical Communications 76 (6): 713-742, 2011.
Mládek A., Šponer J., Sumpter B. G., Fuentes-Cabrera M., Šponer J. E.:
Theoretical modeling on the kinetics of the arsenate-ester hydrolysis: implications to the stability of As-DNA.
Physical Chemistry Chemical Physics 13 (23): 10869-10871, 2011.
Cang X., Šponer J., Cheatham I.:
Explaining the varied glycosidic conformational, G-tract length and sequence preferences for anti-parallel G-quadruplexes.
Nucleic Acids Research 39 (10): 4499-4512, 2011.
Otero Arean C., Rodriguez Delgado M., Fiol Bibiloni G., Bludský O., Nachtigall P.:
Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER.
Chemphyschem 12 (8, Sp. Iss. SI): 1435-1443, 2011.
Pecina A., Přenosil O., Fanfrlík J., Řezáč J., Granatier J., Hobza P., Lepšík M.:
ON THE RELIABILITY OF THE CORRECTED SEMIEMPIRICAL QUANTUM CHEMICAL METHOD (PM6-DH2) FOR ASSIGNING THE PROTONATION STATES IN HIV-1 PROTEASE/INHIBITOR COMPLEXES.
Collection of Czechoslovak Chemical Communications 76 (5): 457-479, 2011.
Kolář M., Fanfrlík J., Hobza P.:
Ligand Conformational and Solvation/Desolvation Free Energy in Protein-Ligand Complex Formation.
Journal of Physical Chemistry B 115 (16): 4718-4724, 2011.
de la Lande A., Řezáč J., Levy B., Sanders B. C., Salahub D. R.:
Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence.
Journal of the American Chemical Society 133 (11): 3883-3894, 2011.
Špirko V., Li X., Paldus J.:
POTENTIAL ENERGY CURVE OF N-2 REVISITED.
Collection of Czechoslovak Chemical Communications 76 (4): 327-341, 2011.
Řezáč J., Hobza P.:
A halogen-bonding correction for the semiempirical PM6 method.
Chemical Physics Letters 506 (4-6): 286-289, 2011.
Aquino A. J. A., Nachtigallová D., Hobza P., Truhlar D. G., Haettig C., Lischka H.:
The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study.
Journal of Computational Chemistry 32 (7): 1217-1227, 2011.
Vazquez-Mayagoitia A., Horton S. R., Sumpter B. G., Šponer J., Šponer J. E., Fuentes-Cabrera M.:
On the Stabilization of Ribose by Silicate Minerals.
Astrobiology 11 (2): 115-121, 2011.
Mládek A., Šponer J., Sumpter B. G., Fuentes-Cabrera M., Šponer J. E.:
On the Geometry and Electronic Structure of the As-DNA Backbone.
Journal of Physical Chemistry Letters 2 (5): 389-392, 2011.
Dobeš P., Fanfrlík J., Řezáč J., Otyepka M., Hobza P.:
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.
Journal of Computer-aided Molecular Design 25 (3): 223-235, 2011.
Šponer J. E., Šponer J., Fuentes-Cabrera M.:
Prebiotic Routes to Nucleosides: A Quantum Chemical Insight into the Energetics of the Multistep Reaction Pathways.
Chemistry-a European Journal 17 (3): 847-854, 2011.
Zierkiewicz W., Wieczorek R., Hobza P., Michalska D.:
Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study.
Physical Chemistry Chemical Physics 13 (11): 5105-5113, 2011.
Řezáč J., Hobza P.:
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit.
Journal of Chemical Theory and Computation 7 (3): 685-689, 2011.
Mon Aug 08 16:29:29 +0200 2011