2014

Snášel J., Nauš P., Dostál J., Hnízda A., Fanfrlík J., Brynda J., Bourderioux A., Dušek M., Dvořáková H., Stolaříková J., Zábranská H., Pohl R., Konečný P., Džubák P., Votruba I., Hajdúch M., Řezáčová P., Veverka V., Hocek M., Pichová I.:
Structural basis for inhibition of mycobacterial and human adenosine kinase by 7-substituted 7-(het)aryl-7-deazaadenine ribonucleosides .
Journal of Medicinal Chemistry 57: 8268-8279, 2014.

Tewari A.K., Srivastava P., Singh V.P., Singh P., Kumar R., Khanna R.S., Srivastava P., Gnanasekaran R., Hobza P.:
Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via CH...OC interaction .
New Journal of Chemistry 38: 4885-4892, 2014.

Kolář M.H., Carloni P., Hobza P.:
Statistical analysis of σ-holes: A novel complementary view on halogen bonding .
Physical Chemistry Chemical Physics 16: 19111-19114, 2014.

Demovičová L., Hobza P., Řezáč J.:
Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes .
Physical Chemistry Chemical Physics 16: 19115-19121, 2014.

Řezáč J., Hobza P.:
Ab initio quantum mechanical description of noncovalent interactions at its limits: Approaching the experimental dissociation energy of the HF dimer .
Journal of Chemical Theory and Computation 10: 3066-3073, 2014.

Zgarbová M., Otyepka M., Šponer J., Lankaš F., Jurečka P.:
Base pair fraying in molecular dynamics simulations of DNA and RNA .
Journal of Chemical Theory and Computation 10: 3177-3189, 2014.

Fanfrlík J., Přáda A., Padělková Z., Pecina A., Macháček J., Lepšík M., Holub J., Růžička A., Hnyk D., Hobza P.:
The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics .
Angewandte Chemie - International Edition in press, 2014.

Kielkowski P., Fanfrlík J., Hocek M.:
7-aryl-7-deazaadenine 2′-deoxyribonucleoside triphosphates (dNTPs): Better substrates for DNA polymerases than dATP in competitive incorporations .
Angewandte Chemie - International Edition 53: 7552-7555, 2014.

Kolář M., Hostaš J., Hobza P.:
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole .
Physical Chemistry Chemical Physics 16: 9987-9996, 2014.

Sedlák R., Deepa P., Hobza P.:
Why is the L-shaped structure of X2...X2 (X - F Cl Br I) complexes more stable than other structures? .
Journal of Physical Chemistry A 118: 3846-3855, 2014.

Deepa P., Sedlák R., Hobza P.:
On the origin of the substantial stabilisation of the electron-donor 13-dithiole-2-thione-4-carboxyclic acid⋯I2 and DABCO⋯I2 complexes .
Physical Chemistry Chemical Physics 16: 6679-6686, 2014.

Klemsa J., Řezáč J.:
Erratum: "Parallel low-memory quasi-Newton optimization algorithm for molecular structure" (Chemical Physics Letters (2013) 584 (10-13)) .
Chemical Physics Letters 597: 159, 2014.

Řezáč J., Riley K.E., Hobza P.:
Erratum: S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures (Journal of Chemical Theory and Computation (2011) 7:8 (2427-2438) 10.1021/ct2002946) .
Journal of Chemical Theory and Computation 10: 1359-1360, 2014.

Špirko V.:
Highly sensitive ammonia probes of a variable proton-to-electron mass ratio .
Journal of Physical Chemistry Letters 5: 919-923, 2014.

Augustovičová L., Soldán P., Kraemer W.P., Špirko V.:
Potential microwave probes of the proton-to-electron mass ratio at very high redshifts .
Monthly Notices of the Royal Astronomical Society 439: 1136-1139, 2014.

Deepa P., Vijaya Pandiyan B., Kolandaivel P., Hobza P.:
Halogen bonds in crystal TTF derivatives: An ab initio quantum mechanical study .
Physical Chemistry Chemical Physics 16: 2038-2047, 2014.

Jaklová Dytrtová J., Fanfrlík J., Norková R., Jakl M., Hobza P.:
Theoretical insight into the stabilization of triazole fungicides via their interactions with dications .
International Journal of Mass Spectrometry 359: 38-43, 2014.

Žáková L., Kletvíková E., Lepšík M., Collinsová M., Watson C.J., Turkenburg J.P., Jiráček J., Brzozowski A.M.:
Human insulin analogues modified at the B26 site reveal a hormone conformation that is undetected in the receptor complex .
Acta Crystallographica Section D: Biological Crystallography 70: 2765-2774, 2014.

Berkes B.B., Huang M., Henry J.B., Kokoschka M., Bandarenka A.S.:
Characterisation of complex electrode processes using simultaneous impedance spectroscopy and electrochemical nanogravimetric measurements .
ChemPlusChem 79: 348-358, 2014.

Dubecký M., Derian R., Jurečka P., Mitas L., Hobza P., Otyepka M.:
Quantum Monte Carlo for noncovalent interactions: An efficient protocol attaining benchmark accuracy .
Physical Chemistry Chemical Physics 16: 20915-20923, 2014.

Kožíšek M., Lepšík M., Grantz Šašková K., Brynda J., Konvalinka J., Řezáčová P.:
Thermodynamic and structural analysis of HIV protease resistance to darunavir - Analysis of heavily mutated patient-derived HIV-1 proteases .
FEBS Journal 281: 1834-1847, 2014.

Dršata T., Zgarbová M., Špačková N., Jurečka P., Šponer J., Lankaš F.:
Mechanical model of DNA allostery .
Journal of Physical Chemistry Letters 5: 3831-3835, 2014.

Dršata T., Špačková N., Jurečka P., Zgarbová M., Šponer J., Lankaš F.:
Mechanical properties of symmetric and asymmetric DNA A-tracts: Implications for looping and nucleosome positioning .
Nucleic Acids Research 42: 7383-7394, 2014.

Kapralova-Zdanska P.R., Trachta M., Bludský O., Špirko V.:
Localised quantum states of atomic and molecular particles physisorbed on carbon-based nanoparticles .
Journal of Chemical Physics in press, 2014.