2010
Pasalic H., Aquino A. J. A., Tunega D., Haberhauer G., Gerzabek M. H., Georg H. C., Moraes T. F., Coutinho K., Canuto S., Lischka H.:
Thermodynamic Stabillity of Hydrogen-Bonded Systems in Polar and Nonpolar Environments.
Journal of Computational Chemistry 31 (10): 2046-2055, 2010.
Berka K., Laskowski R. A., Hobza P., Vondrášek J.:
Energy Matrix of Structurally Important Side-Chain/Side-Chain Interactions in Proteins.
Journal of Chemical Theory and Computation 6 (7): 2191-2203, 2010.
Banas P., Walter N. G., Šponer J., Otyepka M.:
Protonation States of the Key Active Site Residues and Structural Dynamics of the glmS Riboswitch As Revealed by Molecular Dynamics.
Journal of Physical Chemistry B 114 (26): 8701-8712, 2010.
Nachtigallová D., Zelený T., Ruckenbauer M., Mueller T., Barbatti M., Hobza P., Lischka H.:
Does Stacking Restrain the Photodynamics of Individual Nucleobases?.
Journal of the American Chemical Society 132 (24): 8261+, 2010.
Ruckenbauer M., Barbatti M., Mueller T., Lischka H.:
Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media.
Journal of Physical Chemistry A 114 (25): 6757-6765, 2010.
Rubeš M., Kysilka J., Nachtigall P., Bludský O.:
DFT/CC investigation of physical adsorption on a graphite (0001) surface.
Physical Chemistry Chemical Physics 12 (24): 6438-6444, 2010.
Dietrich M. A., Zmijewski D., Karol H., Hejmej A., Bilinska B., Jurečka P., Irnazarow I., Slowinska M., Hliwa P., Ciereszko A.:
Isolation and characterization of transferrin from common carp (Cyprinus carpio L.) seminal plasma.
Fish \& Shellfish Immunology 29 (1): 66-74, 2010.
Lankaš F., Špačková N., Moakher M., Enkhbayar P., Šponer J.:
A measure of bending in nucleic acids structures applied to A-tract DNA.
Nucleic Acids Research 38 (10): 3414-3422, 2010.
Lukes V., Solc R., Barbatti M., Lischka H., Kauffmann H.:
TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS.
Journal of Theoretical \& Computational Chemistry 9 (1): 249-263, 2010.
Špirko V., Rubeš M., Bludský O.:
Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential.
Journal of Chemical Physics 132 (19): 10.1063/1.3427640, 2010.
Gengeliczki Z., Callahan M. P., Svadlenak N., Pongor C. I., Sztaray B., Meerts L., Nachtigallová D., Hobza P., Barbatti M., Lischka H., de Vries M. S.:
Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine.
Physical Chemistry Chemical Physics 12 (20): 5375-5388, 2010.
Mlýnský V., Banášs P., Hollas D., Réblová K., Walter N. G., Šponer J., Otyepka M.:
Extensive Molecular Dynamics Simulations Showing That Canonical G8 and Protonated A38H(+) Forms Are Most Consistent with Crystal Structures of Hairpin Ribozyme.
Journal of Physical Chemistry B 114 (19): 6642-6652, 2010.
Ončák M., Lischka H., Slavíček P.:
Photostability and solvation: photodynamics of microsolvated zwitterionic glycine.
Physical Chemistry Chemical Physics 12 (19): 4906-4914, 2010.
Nachtigallová D., Lischka H., Szymczak J. J., Barbatti M., Hobza P., Gengeliczki Z., Pino G., Callahan M. P., de Vries M. S.:
The effect of C5 substitution on the photochemistry of uracil.
Physical Chemistry Chemical Physics 12 (19): 4924-4933, 2010.
Barbatti M., Aquino A. J. A., Lischka H.:
The UV absorption of nucleobases: semi-classical ab initio spectra simulations.
Physical Chemistry Chemical Physics 12 (19): 4959-4967, 2010.
Morgado C. A., Jurečka P., Svozil D., Hobza P., Šponer J.:
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
Physical Chemistry Chemical Physics 12 (14): 3522-3534, 2010.
Crews B. O., Abo-Riziq A., Pluháčková K., Thompson P., Hill G., Hobza P., de Vries M. S.:
Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy.
Physical Chemistry Chemical Physics 12 (14): 3597-3605, 2010.
Šponer J. E., Vazquez-Mayagoitia A., Sumpter B. G., Leszczynski J., Šponer J., Otyepka M., Banas P., Fuentes-Cabrera M.:
Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues.
Chemistry-a European Journal 16 (10): 3057-3065, 2010.
Zierkiewicz W., Michalska D., Hobza P.:
Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen Bonds: WFT and DFT study.
Physical Chemistry Chemical Physics 12 (12): 2888-2894, 2010.
Réblová K., Razga F., Li W., Gao H., Frank J., Šponer J.:
Dynamics of the base of ribosomal A-site finger revealed by molecular dynamics simulations and Cryo-EM.
Nucleic Acids Research 38 (4): 1325-1340, 2010.
Sharma P., Šponer J. E., Šponer J., Sharma S., Bhattacharyya D., Mitra A.:
On the Role of the cis Hoogsteen:Sugar-Edge Family of Base Pairs in Platforms and Triplets-Quantum Chemical Insights into RNA Structural Biology.
Journal of Physical Chemistry B 114 (9): 3307-3320, 2010.
Gloaguen E., Valdes H., Pagliarulo F., Pollet R., Tardivel B., Hobza P., Piuzzi F., Mons M.:
Experimental and Theoretical Investigation of the Aromatic-Aromatic Interaction in Isolated Capped Dipeptides.
Journal of Physical Chemistry A 114 (9): 2973-2982, 2010.
Réblová K., Strelcova Z., Kulhanek P., Besseová I., Mathews D. H., Van Nostrand K., Yildirim I., Turner D. H., Šponer J.:
An RNA Molecular Switch: Intrinsic Flexibility of 23S rRNA Helices 40 and 68 5 `-UAA/5 `-GAN Internal Loops Studied by Molecular Dynamics Methods.
Journal of Chemical Theory and Computation 6 (3): 910-929, 2010.
Riley K. E., Pitoňák M., Černý J., Hobza P.:
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H center dot center dot center dot pi): WFT and DFT Calculations.
Journal of Chemical Theory and Computation 6 (1): 66-80, 2010.
Řezáč J., Salahub D. R.:
Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules.
Journal of Chemical Theory and Computation 6 (1): 91-99, 2010.
Pitoňák M., Hesselmann A.:
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory.
Journal of Chemical Theory and Computation 6 (1): 168-178, 2010.
Korth M., Pitoňák M., Řezáč J., Hobza P.:
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods.
Journal of Chemical Theory and Computation 6 (1): 344-352, 2010.
Pitoňák M., Neogrady P., Hobza P.:
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study.
Physical Chemistry Chemical Physics 12 (6): 1369-1378, 2010.
Georgieva I., Aquino A. J. A., Trendafilova N., Santos P. S., Lischka H.:
Solvatochromic and lonochromic Effects of Iron(II)bis-(1,10-phenanthroline)dicyano: a Theoretical Study.
Inorganic Chemistry 49 (4): 1634-1646, 2010.
Ditzler M. A., Otyepka M., Šponer J., Walter N. G.:
Molecular Dynamics and Quantum Mechanics of RNA: Conformational and Chemical Change We Can Believe In.
Accounts of Chemical Research 43 (1): 40-47, 2010.
Svozil D., Hobza P., Šponer J.:
Comparison of Intrinsic Stacking Energies of Ten Unique Dinucleotide Steps in A-RNA and B-DNA Duplexes. Can We Determine Correct Order of Stability by Quantum-Chemical Calculations?.
Journal of Physical Chemistry B 114 (2): 1191-1203, 2010.
Řezáč J., Hobza P., Harris S. A.:
Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations.
Biophysical Journal 98 (1): 101-110, 2010.
Lavery R., Zakrzewska K., Beveridge D., Bishop T. C., Case D. A., Cheatham I., Dixit S., Jayaram B., Lankaš F., Laughton C., Maddocks J. H., Michon A., Osman R., Orozco M., Perez A., Singh T., Spackova N., Šponer J.:
A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA.
Nucleic Acids Research 38 (1): 299-313, 2010.
Aquilante F., De Vico L., Ferre N., Ghigo G., Malmqvist P., Neogrady P., Pedersen T. B., Pitoňák M., Reiher M., Roos B. O., Serrano-Andres L., Urban M., Veryazov V., Lindh R.:
Software News and Update MOLCAS 7: The Next Generation.
Journal of Computational Chemistry 31 (1): 224-247, 2010.
Černý J., Hobza P.:
Energy barriers between H-bonded and stacked structures of 9-methyladenine center dot center dot center dot 1-methylthymine and 9-methylguanine center dot center dot center dot 1-methylcytosine complexes.
Chemical Communications 46 (3): 383-385, 2010.
Wed Aug 04 10:13:37 +0200 2010