Hobza P - Search Results

1

Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors.

Fanfrlík J, Brahmkshatriya PS, Řezáč J, Jílková A, Horn M, Mareš M, Hobza P, Lepšík M. Fanfrlík J, et al. Among authors: hobza p. J Phys Chem B. 2013 Dec 5;117(48):14973-82. doi: 10.1021/jp409604n. Epub 2013 Nov 21. J Phys Chem B. 2013. PMID: 24195769

2

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

3

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

4

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

5

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

6

Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: molecular mechanics and correlated ab initio study.

Kabelác M, Zendlová L, Reha D, Hobza P. Kabelác M, et al. Among authors: hobza p. J Phys Chem B. 2005 Jun 23;109(24):12206-13. doi: 10.1021/jp045970d. J Phys Chem B. 2005. PMID: 16852505

7

Hydration-induced changes of structure and vibrational frequencies of methylphosphocholine studied as a model of biomembrane lipids.

Mrázková E, Hobza P, Bohl M, Gauger DR, Pohle W. Mrázková E, et al. Among authors: hobza p. J Phys Chem B. 2005 Aug 11;109(31):15126-34. doi: 10.1021/jp051208f. J Phys Chem B. 2005. PMID: 16852914

8

Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: a correlated ab initio quantum chemical study.

Kabelác M, Hobza P. Kabelác M, et al. Among authors: hobza p. J Phys Chem B. 2006 Jul 27;110(29):14515-23. doi: 10.1021/jp062249u. J Phys Chem B. 2006. PMID: 16854164

9

Theoretical study of photoacidity of HCN: the effect of complexation with water.

Muchová E, Spirko V, Hobza P, Nachtigallová D. Muchová E, et al. Among authors: hobza p. Phys Chem Chem Phys. 2006 Nov 14;8(42):4866-73. doi: 10.1039/b610001e. Epub 2006 Sep 26. Phys Chem Chem Phys. 2006. PMID: 17066176

10

On the nature of DNA-duplex stability.

Rezác J, Hobza P. Rezác J, et al. Among authors: hobza p. Chemistry. 2007;13(10):2983-9. doi: 10.1002/chem.200601120. Chemistry. 2007. PMID: 17183597

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