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.

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? (vol 114, pg 2547, 2010).
Journal of Physical Chemistry B 114 (7): 2547, 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.

Grajciar L., Arean C. O., Pulido A., Nachtigall P.:
Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER.
Physical Chemistry Chemical Physics 12 (7): 1497-1506, 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 Mar 10 18:33:38 +0100 2010