Adam Pecina
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Explore the profile of Adam Pecina including associated specialties, affiliations and a list of published articles.
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20
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124
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Recent Articles
11.
Pecina A, Brynda J, Vrzal L, Gnanasekaran R, Horejsi M, Eyrilmez S, et al.
Chemphyschem
. 2018 Jan;
19(7):873-879.
PMID: 29316128
Accurate prediction of protein-ligand binding affinities is essential for hit-to-lead optimization and virtual screening. The reliability of scoring functions can be improved by including quantum effects. Here, we demonstrate the...
12.
Fanfrlik J, Pecina A, rezac J, Sedlak R, Hnyk D, Lepsik M, et al.
Phys Chem Chem Phys
. 2017 May;
19(28):18194-18200.
PMID: 28555227
Close B-Hπ contacts have recently been observed in crystallographic structures of Ir-dithiolene-phosphine complexes containing boron hydride cluster. This finding was interpreted using quantum chemical calculations as a new type of...
13.
Pecina A, Haldar S, Fanfrlik J, Meier R, rezac J, Lepsik M, et al.
J Chem Inf Model
. 2017 Jan;
57(2):127-132.
PMID: 28045518
We have recently introduced the "SQM/COSMO" scoring function which combines a semiempirical quantum mechanical description of noncovalent interactions at the PM6-D3H4X level and the COSMO implicit model of solvation. This...
14.
Pecina A, Meier R, Fanfrlik J, Lepsik M, rezac J, Hobza P, et al.
Chem Commun (Camb)
. 2016 Jan;
52(16):3312-5.
PMID: 26821703
Current virtual screening tools are fast, but reliable scoring is elusive. Here, we present the 'SQM/COSMO filter', a novel scoring function featuring a quantitative semiempirical quantum mechanical (SQM) description of...
15.
Dostal J, Pecina A, Hruskova-Heidingsfeldova O, Mareckova L, Pichova I, rezacova P, et al.
Acta Crystallogr D Biol Crystallogr
. 2015 Dec;
71(Pt 12):2494-504.
PMID: 26627656
The virulence of the Candida pathogens is enhanced by the production of secreted aspartic proteases, which therefore represent possible targets for drug design. Here, the crystal structure of the secreted...
16.
Fanfrlik J, Sedlak R, Pecina A, Rulisek L, Dostal L, Moncol J, et al.
Dalton Trans
. 2015 Nov;
45(2):462-5.
PMID: 26600006
The non-planarity of the benzene moiety in the crystal of a chelated bismuth(iii) heteroboroxine complex was not supported by DFT-D quantum chemical calculations. The observed bent structure of benzene is...
17.
Kolar M, Deepa P, Ajani H, Pecina A, Hobza P
Top Curr Chem
. 2015 Mar;
359:1-25.
PMID: 25791483
The nature of halogen bonding in 128 complexes was investigated using advanced quantum mechanical calculations. First, isolated halogen donors were studied and their σ-holes were described in terms of size...
18.
Pecina A, Lepsik M, Hnyk D, Hobza P, Fanfrlik J
J Phys Chem A
. 2015 Jan;
119(8):1388-95.
PMID: 25635676
A systematic quantum mechanical study of σ-hole (chalcogen, pnicogen, and halogen) bonding in neutral experimentally known closo-heteroboranes is performed. Chalcogens and pnicogens are incorporated in the borane cage, whereas halogens...
19.
Mader P, Pecina A, Cigler P, Lepsik M, Sicha V, Hobza P, et al.
Biomed Res Int
. 2014 Oct;
2014:389869.
PMID: 25309911
Carborane-based compounds are promising lead structures for development of inhibitors of carbonic anhydrases (CAs). Here, we report structural and computational analysis applicable to structure-based design of carborane compounds with selectivity...
20.
Fanfrlik J, Prada A, Padelkova Z, Pecina A, Machacek J, Lepsik M, et al.
Angew Chem Int Ed Engl
. 2014 Jul;
53(38):10139-42.
PMID: 25066639
The chalcogen bond is a nonclassical σ-hole-based noncovalent interaction with emerging applications in medicinal chemistry and material science. It is found in organic compounds, including 2D aromatics, but has so...