2013
Haldar S., Spiwok V., Hobza P.:
On the association of the base pairs on the silica surface based on free energy biased molecular dynamics simulation and quantum mechanical calculations
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Journal of Physical Chemistry C 117: 11066-11075, 2013.
Trnka J., Sedlák R., Kolář M., Hobza P.:
Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy
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Journal of Physical Chemistry A 117: 4331-4337, 2013.
Kolář M., Fanfrlík J., Lepšík M., Forti F., Luque F.J., Hobza P.:
Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches
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Journal of Physical Chemistry B 117: 5950-5962, 2013.
Řezáč J., Hobza P.:
Describing noncovalent interactions beyond the common approximations: How accurate is the "gold standard" CCSD(T) at the complete basis set limit?
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Journal of Chemical Theory and Computation 9: 2151-2155, 2013.
Augustovičová L., Špirko V., Kraemer W.P., Soldán P.:
Radiative association of He+ 2 He 2 + revisited
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Astronomy and Astrophysics in press, 2013.
Brahmkshatriya P.S., Dobeš P., Fanfrlík J., Řezáč J., Paruch K., Bronowska A., Lepšík M., Hobza P.:
Quantum mechanical scoring: Structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[15-a]pyrimidines
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Current Computer-Aided Drug Design 9: 118-129, 2013.
Hostaš J., Řezáč J., Hobza P.:
On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions
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Chemical Physics Letters 568-569: 161-166, 2013.
Zierkiewicz W., Zaleśny R., Hobza P.:
On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes
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Physical Chemistry Chemical Physics 15: 6001-6007, 2013.
Riley K.E., Hobza P.:
On the importance and origin of aromatic interactions in chemistry and biodisciplines
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Accounts of Chemical Research 46: 927-936, 2013.
Žáková L., Kletvíková E., Veverka V., Lepšík M., Watson C.J., Turkenburg J.P., Jiráček J., Brzozowski A.M.:
Structural integrity of the B24 site in human insulin is important for hormone functionality
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Journal of Biological Chemistry 288: 10230-10240, 2013.
Sedlák R., Riley K.E., Řezáč J., Pitoňák M., Hobza P.:
MP2.5 and MP2.X: Approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration
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ChemPhysChem 14: 698-707, 2013.
Granatier J., Dubecký M., Lazar P., Otyepka M., Hobza P.:
Spin-crossing in an organometallic Pt-benzene complex
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Journal of Chemical Theory and Computation 9: 1461-1468, 2013.
Lazar P., Zhang S., Šafářová K., Li Q., Froning J.P., Granatier J., Hobza P., Zbořil R., Besenbacher F., Dong M., Otyepka M.:
Quantification of the interaction forces between metals and graphene by quantum chemical calculations and dynamic force measurements under ambient conditions
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ACS Nano 7: 1646-1651, 2013.
Kolář M., Hobza P., Bronowska A.K.:
Plugging the explicit σ-holes in molecular docking
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Chemical Communications 49: 981-983, 2013.
Špirko V., Sauer S.P.A., Szalewicz K.:
Relation between properties of long-range diatomic bound states
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Physical Review A - Atomic Molecular and Optical Physics in press, 2013.
Sauer S.P.A., Špirko V.:
Effective potential energy curves of the ground electronic state of CH +
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Journal of Chemical Physics in press, 2013.
Dršata T., Pérez A., Orozco M., Morozov A.V., Šponer J., Lankaš F.:
Structure stiffness and substates of the Dickerson-Drew dodecamer
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Journal of Chemical Theory and Computation 9: 707-721, 2013.
Riley K.E., Řezáč J., Hobza P.:
Competition between halogen dihalogen and hydrogen bonds in bromo- and iodomethanol dimers
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Journal of Molecular Modeling in press, 2013.
Platts J.A., Hill J.G., Riley K.E., Řezáč J., Hobza P.:
Basis set dependence of interaction energies computed using composite post-MP2 methods
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Journal of Chemical Theory and Computation 9: 330-337, 2013.
Řezáč J., Šimová L., Hobza P.:
CCSD[T] describes noncovalent interactions better than the CCSD(T) CCSD(TQ) and CCSDT methods
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Journal of Chemical Theory and Computation 9: 364-369, 2013.
Kalachová L., Pohl R., Bednárová L., Fanfrlík J., Hocek M.:
Synthesis of nucleosides and dNTPs bearing oligopyridine ligands linked through an octadiyne tether their incorporation into DNA and complexation with transition metal cations
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Organic and Biomolecular Chemistry 11: 78-89, 2013.