Pecina A - Search Results

1

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.

Pecina A, Haldar S, Fanfrlík J, Meier R, Řezáč J, Lepšík M, Hobza P. Pecina A, et al. J Chem Inf Model. 2017 Feb 27;57(2):127-132. doi: 10.1021/acs.jcim.6b00513. Epub 2017 Jan 17. J Chem Inf Model. 2017. PMID: 28045518

2

QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.

Pecina A, Lepšík M, Řezáč J, Brynda J, Mader P, Řezáčová P, Hobza P, Fanfrlík J. Pecina A, et al. J Phys Chem B. 2013 Dec 19;117(50):16096-104. doi: 10.1021/jp410216m. Epub 2013 Dec 11. J Phys Chem B. 2013. PMID: 24289143

3

The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics.

Fanfrlík J, Přáda A, Padělková Z, Pecina A, Macháček J, Lepšík M, Holub J, Růžička A, Hnyk D, Hobza P. Fanfrlík J, et al. Among authors: pecina a. Angew Chem Int Ed Engl. 2014 Sep 15;53(38):10139-42. doi: 10.1002/anie.201405901. Epub 2014 Jul 27. Angew Chem Int Ed Engl. 2014. PMID: 25066639

4

Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.

Mader P, Pecina A, Cígler P, Lepšík M, Šícha V, Hobza P, Grüner B, Fanfrlík J, Brynda J, Řezáčová P. Mader P, et al. Among authors: pecina a. Biomed Res Int. 2014;2014:389869. doi: 10.1155/2014/389869. Epub 2014 Sep 18. Biomed Res Int. 2014. PMID: 25309911 Free PMC article.

5

Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes.

Pecina A, Lepšík M, Hnyk D, Hobza P, Fanfrlík J. Pecina A, et al. J Phys Chem A. 2015 Feb 26;119(8):1388-95. doi: 10.1021/jp511101n. Epub 2015 Feb 12. J Phys Chem A. 2015. PMID: 25635676

6

Characteristics of a σ-Hole and the Nature of a Halogen Bond.

Kolář MH, Deepa P, Ajani H, Pecina A, Hobza P. Kolář MH, et al. Among authors: pecina a. Top Curr Chem. 2015;359:1-25. doi: 10.1007/128_2014_606. Top Curr Chem. 2015. PMID: 25791483

7

The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations.

Fanfrlík J, Sedlak R, Pecina A, Rulíšek L, Dostál L, Moncóľ J, Růžička A, Hobza P. Fanfrlík J, et al. Among authors: pecina a. Dalton Trans. 2016 Jan 14;45(2):462-5. doi: 10.1039/c5dt04381f. Dalton Trans. 2016. PMID: 26600006

8

Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.

Dostál J, Pecina A, Hrušková-Heidingsfeldová O, Marečková L, Pichová I, Řezáčová P, Lepšík M, Brynda J. Dostál J, et al. Among authors: pecina a. Acta Crystallogr D Biol Crystallogr. 2015 Dec 1;71(Pt 12):2494-504. doi: 10.1107/S1399004715019392. Epub 2015 Nov 27. Acta Crystallogr D Biol Crystallogr. 2015. PMID: 26627656

9

The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.

Pecina A, Meier R, Fanfrlík J, Lepšík M, Řezáč J, Hobza P, Baldauf C. Pecina A, et al. Chem Commun (Camb). 2016 Feb 25;52(16):3312-5. doi: 10.1039/c5cc09499b. Chem Commun (Camb). 2016. PMID: 26821703

10

B-Hπ: a nonclassical hydrogen bond or dispersion contact?

Fanfrlík J, Pecina A, Řezáč J, Sedlak R, Hnyk D, Lepšík M, Hobza P. Fanfrlík J, et al. Among authors: pecina a. Phys Chem Chem Phys. 2017 Jul 19;19(28):18194-18200. doi: 10.1039/c7cp02762a. Phys Chem Chem Phys. 2017. PMID: 28555227

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