Hobza P - Search Results

1

Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases.

Kolár M, Hobza P. Kolár M, et al. Among authors: hobza p. J Phys Chem A. 2007 Jul 5;111(26):5851-4. doi: 10.1021/jp071486+. Epub 2007 Jun 13. J Phys Chem A. 2007. PMID: 17566991

2

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

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

3

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: hobza p. J Chem Phys. 2005 May 22;122(20):204322. doi: 10.1063/1.1906205. J Chem Phys. 2005. PMID: 15945739

4

Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.

Reha D, Valdés H, Vondrásek J, Hobza P, Abu-Riziq A, Crews B, de Vries MS. Reha D, et al. Among authors: hobza p. Chemistry. 2005 Nov 18;11(23):6803-17. doi: 10.1002/chem.200500465. Chemistry. 2005. PMID: 16092140

5

Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue.

Zendlová L, Hobza P, Kabelác M. Zendlová L, et al. Among authors: hobza p. Chemphyschem. 2006 Feb 13;7(2):439-47. doi: 10.1002/cphc.200500311. Chemphyschem. 2006. PMID: 16463334

6

Exceptional thermodynamic stability of DNA duplexes modified by nonpolar base analogues is due to increased stacking interactions and favorable solvation: Correlated ab initio calculations and molecular dynamics simulations.

Reha D, Hocek M, Hobza P. Reha D, et al. Among authors: hobza p. Chemistry. 2006 Apr 24;12(13):3587-95. doi: 10.1002/chem.200501126. Chemistry. 2006. PMID: 16502452

7

How the stabilization of INK4 tumor suppressor 3D structure evaluated by quantum chemical and molecular mechanics calculations corresponds well with experimental results: interplay of association enthalpy, entropy, and solvation effects.

Otyepka M, Sklenovský P, Horinek D, Kubar T, Hobza P. Otyepka M, et al. Among authors: hobza p. J Phys Chem B. 2006 Mar 9;110(9):4423-9. doi: 10.1021/jp056890s. J Phys Chem B. 2006. PMID: 16509744

8

Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes.

Spirko V, Hobza P. Spirko V, et al. Among authors: hobza p. Chemphyschem. 2006 Mar 13;7(3):640-3. doi: 10.1002/cphc.200500565. Chemphyschem. 2006. PMID: 16514693

9

Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations.

Valdés H, Reha D, Hobza P. Valdés H, et al. Among authors: hobza p. J Phys Chem B. 2006 Mar 30;110(12):6385-96. doi: 10.1021/jp057425y. J Phys Chem B. 2006. PMID: 16553458

10

Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations.

Dobes P, Otyepka M, Strnad M, Hobza P. Dobes P, et al. Among authors: hobza p. Chemistry. 2006 May 24;12(16):4297-304. doi: 10.1002/chem.200501269. Chemistry. 2006. PMID: 16575928

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