2012
Haldar S., Kolář M., Sedlák R., Hobza P.:
Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study.
Journal of Physical Chemistry C 116 (48): 25328-25336, 2012.
Schimer J., Cígler P., Veselý J., Šašková K. G., Lepšík M., Brynda J., Řezáčova P., Kožíšek M., Císařová I., Oberwinkler H., Kraeusslich H., Konvalinka J.:
Structure-Aided Design of Novel Inhibitors of HIV Protease Based on a Benzodiazepine Scaffold.
Journal of Medicinal Chemistry 55 (22): 10130-10135, 2012.
Georgakilas V., Otyepka M., Bourlinos A. B., Chandra V., Kim N., Kemp K. C., Hobza P., Zbořil R., Kim K. S.:
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications.
Chemical Reviews 112 (11): 6156-6214, 2012.
Řezáč J., Riley K. E., Hobza P.:
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules.
Journal of Chemical Theory and Computation 8 (11): 4285-4292, 2012.
Kysilka J., Vondrášek J.:
Towards a better understanding of the specificity of protein-protein interaction.
Journal of Molecular Recognition 25 (11, SI): 604-615, 2012.
Fačkovec B., Vondrášek J.:
Optimal Definition of Inter-Residual Contact in Globular Proteins Based on Pairwise Interaction Energy Calculations, Its Robustness, and Applications.
Journal of Physical Chemistry B 116 (42): 12651-12660, 2012.
Alster J., Kabeláč M., Tuma R., Psencik J., Burda J. V.:
Computational study of short-range interactions in bacteriochlorophyll aggregates.
Computational and Theoretical Chemistry 998 (SI): 87-97, 2012.
Zelený T., Ruckenbauer M., Aquino A. J. A., Mueller T., Lankaš F., Drsata T., Hase W. L., Nachtigallová D., Lischka H.:
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine.
Journal of the American Chemical Society 134 (33): 13662-13669, 2012.
Granatier J., Lazar P., Prucek R., Šafářová K., Zbořil R., Otyepka M., Hobza P.:
Interaction of Graphene and Arenes with Noble Metals.
Journal of Physical Chemistry C 116 (26): 14151-14162, 2012.
Réblová K., Šponer J., Lankaš F.:
Structure and mechanical properties of the ribosomal L1 stalk three-way junction.
Nucleic Acids Research 40 (13): 6290-6303, 2012.
Granatier J., Pitoňák M., Hobza P.:
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers.
Journal of Chemical Theory and Computation 8 (7): 2282-2292, 2012.
Banáš P., Mládek A., Otyepka M., Zgarbová M., Jurečka P., Svozil D., Lankaš F., Šponer J.:
Can We Accurately Describe the Structure of Adenine Tracts in B-DNA? Reference Quantum-Chemical Computations Reveal Overstabilization of Stacking by Molecular Mechanics.
Journal of Chemical Theory and Computation 8 (7): 2448-2460, 2012.
Maria Ramis J., Rubert M., Vondrášek J., Gaya A., Lyngstadaas S. P., Monjo M.:
Effect of Enamel Matrix Derivative and of Proline-Rich Synthetic Peptides on the Differentiation of Human Mesenchymal Stem Cells Toward the Osteogenic Lineage.
Tissue Engineering Part A 18 (11-12): 1253-1263, 2012.
Riley K. E., Platts J. A., Řezáč J., Hobza P., Hill J. G.:
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions.
Journal of Physical Chemistry A 116 (16): 4159-4169, 2012.
Augustovicova L., Špirko V., Kraemer W. P., Soldan P.:
Radiative association of LiHe+.
Chemical Physics Letters 531 (59-63): 10.1016/j.cplett.2012.02.038, 2012.
van Maarseveen N. M., Andersson D., Lepšík M., Fun A., Schipper P. J., de Jong D., Boucher C. A. B., Nijhuis M.:
Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacity.
Retrovirology 9 (10.1186/1742-4690-9-29): 29, 2012.
Hobza P.:
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies.
Accounts of Chemical Research 45 (4): 663-672, 2012.
Kolář M., Hobza P.:
On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds.
Journal of Chemical Theory and Computation 8 (4): 1325-1333, 2012.
Řezáč J., Riley K. E., Hobza P.:
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes.
Journal of Computational Chemistry 33 (6): 691-694, 2012.
Kraus M., Pitoňák M., Hobza P., Urban M., Neogrady P.:
Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations.
International Journal of Quantum Chemistry 112 (4): 948-959, 2012.
Řezáč J., Levy B., Demachy I., de la Lande A.:
Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling.
Journal of Chemical Theory and Computation 8 (2): 418-427, 2012.
Rubeš M., Grajciar L., Bludský O., Wiersum A. D., Llewellyn P. L., Nachtigall P.:
Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF.
Chemphyschem 13 (2): 488-495, 2012.
Pytelkova J., Lepšík M., Sanda M., Talacko P., Maresova L., Mares M.:
Enzymatic activity and immunoreactivity of Aca s 4, an alpha-amylase allergen from the storage mite Acarus siro.
bmc Biochemistry 13 (10.1186/1471-2091-13-3): 3, 2012.
Farras P., Juarez-Perez E. J., Lepšík M., Luque R., Nunez R., Teixidor F.:
Metallacarboranes and their interactions: theoretical insights and their applicability.
Chemical Society Reviews 41 (9): 3445-3463, 2012.
de la Lande A., Babcock N. S., Řezáč J., Levy B., Sanders B. C., Salahub D. R.:
Quantum effects in biological electron transfer.
Physical Chemistry Chemical Physics 14 (17): 5902-5918, 2012.
Kabeláč M., Kroutil O., Predota M., Lankaš F., Sip M.:
Influence of a charged graphene surface on the orientation and conformation of covalently attached oligonucleotides: a molecular dynamics study.
Physical Chemistry Chemical Physics 14 (12): 4217-4229, 2012.
Řezáč J., Hobza P.:
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods.
Journal of Chemical Theory and Computation 8 (1): 141-151, 2012.
Riley K. E., Řezáč J., Hobza P.:
The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes.
Physical Chemistry Chemical Physics 14 (38): 13187-13193, 2012.
El Hammi E., Houee-Levin C., Řezáč J., Levy B., Demachy I., Baciou L., de la Lande A.:
New insights into the mechanism of electron transfer within flavohemoglobins: tunnelling pathways, packing density, thermodynamic and kinetic analyses.
Physical Chemistry Chemical Physics 14 (40): 13872-13880, 2012.
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