Jurecka P - Search Results

1

On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes.

Kolár M, Berka K, Jurecka P, Hobza P. Kolár M, et al. Among authors: jurecka p. Chemphyschem. 2010 Aug 2;11(11):2399-408. doi: 10.1002/cphc.201000109. Chemphyschem. 2010. PMID: 20629063

2

True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.

Jurecka P, Hobza P. Jurecka P, et al. J Am Chem Soc. 2003 Dec 17;125(50):15608-13. doi: 10.1021/ja036611j. J Am Chem Soc. 2003. PMID: 14664608

3

Accurate interaction energies of hydrogen-bonded nucleic acid base pairs.

Sponer J, Jurecka P, Hobza P. Sponer J, et al. Among authors: jurecka p. J Am Chem Soc. 2004 Aug 18;126(32):10142-51. doi: 10.1021/ja048436s. J Am Chem Soc. 2004. PMID: 15303890

4

On differences between hydrogen bonding and improper blue-shifting hydrogen bonding.

Zierkiewicz W, Jurecka P, Hobza P. Zierkiewicz W, et al. Among authors: jurecka p. Chemphyschem. 2005 Apr;6(4):609-17. doi: 10.1002/cphc.200400243. Chemphyschem. 2005. PMID: 15881576

5

On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.

Dabkowska I, Jurecka P, Hobza P. Dabkowska I, et al. Among authors: jurecka p. J Chem Phys. 2005 May 22;122(20):204322. doi: 10.1063/1.1906205. J Chem Phys. 2005. PMID: 15945739

6

Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.

Pérez A, Sponer J, Jurecka P, Hobza P, Luque FJ, Orozco M. Pérez A, et al. Among authors: jurecka p. Chemistry. 2005 Aug 19;11(17):5062-6. doi: 10.1002/chem.200500255. Chemistry. 2005. PMID: 15977281

7

Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps.

Sponer J, Jurecka P, Marchan I, Luque FJ, Orozco M, Hobza P. Sponer J, et al. Among authors: jurecka p. Chemistry. 2006 Mar 20;12(10):2854-65. doi: 10.1002/chem.200501239. Chemistry. 2006. PMID: 16425171

8

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.

Jurecka P, Sponer J, Cerný J, Hobza P. Jurecka P, et al. Phys Chem Chem Phys. 2006 May 7;8(17):1985-93. doi: 10.1039/b600027d. Epub 2006 Mar 7. Phys Chem Chem Phys. 2006. PMID: 16633685

9

Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels.

Dabkowska I, Gonzalez HV, Jurecka P, Hobza P. Dabkowska I, et al. Among authors: jurecka p. J Phys Chem A. 2005 Feb 17;109(6):1131-6. doi: 10.1021/jp046738a. J Phys Chem A. 2005. PMID: 16833422

10

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.

Jurecka P, Cerný J, Hobza P, Salahub DR. Jurecka P, et al. J Comput Chem. 2007 Jan 30;28(2):555-69. doi: 10.1002/jcc.20570. J Comput Chem. 2007. PMID: 17186489

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