Hobza P - Search Results

1

Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation.

Kolár M, Fanfrlík J, Hobza P. Kolár M, et al. Among authors: hobza p. J Phys Chem B. 2011 Apr 28;115(16):4718-24. doi: 10.1021/jp2010265. Epub 2011 Apr 5. J Phys Chem B. 2011. PMID: 21466174

2

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

3

Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations.

Kubar T, Hanus M, Ryjácek F, Hobza P. Kubar T, et al. Among authors: hobza p. Chemistry. 2005 Dec 16;12(1):280-90. doi: 10.1002/chem.200500725. Chemistry. 2005. PMID: 16294358

4

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

5

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

6

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

7

Interaction of carboranes with biomolecules: formation of dihydrogen bonds.

Fanfrlík J, Lepsík M, Horinek D, Havlas Z, Hobza P. Fanfrlík J, et al. Among authors: hobza p. Chemphyschem. 2006 May 12;7(5):1100-5. doi: 10.1002/cphc.200500648. Chemphyschem. 2006. PMID: 16671116

8

Theoretical study of the ground and excited states of 7-methyl guanine and 9-methyl guanine: comparison with experiment.

Cerný J, Spirko V, Mons M, Hobza P, Nachtigallová D. Cerný J, et al. Among authors: hobza p. Phys Chem Chem Phys. 2006 Jul 14;8(26):3059-65. doi: 10.1039/b601629d. Epub 2006 May 9. Phys Chem Chem Phys. 2006. PMID: 16804604

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: hobza p. J Phys Chem A. 2005 Feb 17;109(6):1131-6. doi: 10.1021/jp046738a. J Phys Chem A. 2005. PMID: 16833422

10

Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.

Brauer B, Gerber RB, Kabelác M, Hobza P, Bakker JM, Abo Riziq AG, de Vries MS. Brauer B, et al. Among authors: hobza p. J Phys Chem A. 2005 Aug 11;109(31):6974-84. doi: 10.1021/jp051767m. J Phys Chem A. 2005. PMID: 16834057

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