Adam Pecina
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The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics
J Fanfrlík, A Přáda, Z Padělková, A Pecina, J Macháček, M Lepšík, ...
Angewandte Chemie 126 (38), 10303-10306, 2014
The semiempirical quantum mechanical scoring function for in silico drug design
M Lepsik, J Rezac, M Kolar, A Pecina, P Hobza, J Fanfrlik
ChemPlusChem 78 (9), 921, 2013
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation
A Pecina, R Meier, J Fanfrlík, M Lepšík, J Řezáč, P Hobza, C Baldauf
Chemical Communications 52 (16), 3312-3315, 2016
Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes
A Pecina, M Lepsik, D Hnyk, P Hobza, J Fanfrlik
The Journal of Physical Chemistry A 119 (8), 1388-1395, 2015
QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II
A Pecina, M Lepšík, J Řezáč, J Brynda, P Mader, P Řezáčová, ...
The Journal of Physical Chemistry B 117 (50), 16096-16104, 2013
Characteristics of a σ-Hole and the Nature of a Halogen Bond
MH Kolář, P Deepa, H Ajani, A Pecina, P Hobza
Halogen bonding II, 1-25, 2014
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein–Ligand Poses
A Pecina, S Haldar, J Fanfrlik, R Meier, J Řezáč, M Lepsik, P Hobza
Journal of chemical information and modeling 57 (2), 127-132, 2017
B–H⋯ π: a nonclassical hydrogen bond or dispersion contact?
J Fanfrlík, A Pecina, J Řezáč, R Sedlak, D Hnyk, M Lepšík, P Hobza
Physical Chemistry Chemical Physics 19 (28), 18194-18200, 2017
Ranking power of the SQM/COSMO scoring function on carbonic anhydrase II–inhibitor complexes
A Pecina, J Brynda, L Vrzal, R Gnanasekaran, M Hořejší, SM Eyrilmez, ...
ChemPhysChem 19 (7), 873-879, 2018
Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations
P Mader, A Pecina, P Cígler, M Lepšík, V Šícha, P Hobza, B Grüner, ...
BioMed research international 2014, 2014
Superior performance of the SQM/COSMO scoring functions in native pose recognition of diverse protein–ligand complexes in cognate docking
H Ajani, A Pecina, SM Eyrilmez, J Fanfrlík, S Haldar, J Řezáč, P Hobza, ...
ACS omega 2 (7), 4022-4029, 2017
On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
A Pecina, O Přenosil, J Fanfrlík, J Řezáč, J Granatier, P Hobza, M Lepšík
Collection of Czechoslovak Chemical Communications 76 (5), 457-479, 2011
Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis
J Dostál, A Pecina, O Hrušková-Heidingsfeldová, L Marečková, I Pichová, ...
Acta Crystallographica Section D: Biological Crystallography 71 (12), 2494-2504, 2015
Boron–the Fifth Element
R Sedlak, J Fanfrlık, A Pecina, D Hnyk, P Hobza, M Lepšık
Challenges and Advances in Computational Chemistry and Physics, 2015
Noncovalent Interactions of Heteroboranes
R Sedlak, J Fanfrlík, A Pecina, D Hnyk, P Hobza, M Lepšík
Boron, 219-239, 2015
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
J Fanfrlík, R Sedlak, A Pecina, L Rulíšek, L Dostál, J Moncóľ, A Růžička, ...
Dalton Transactions 45 (2), 462-465, 2016
Interface Interactions of the Bowman–Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations
DE Honda, JBL Martins, MM Ventura, SM Eyrilmez, M Lepšík, P Hobza, ...
European Journal of Organic Chemistry 2018 (37), 5203-5211, 2018
Quantum Mechanical and Molecular Mechanical Calculations on Substituted Boron Clusters and Their Interactions with Proteins
J Fanfrlík, A Pecina, J Řezáč, P Hobza, M Lepšík
Boron-Based Compounds: Potential and Emerging Applications in Medicine, 126, 2018
Quantum Chemical Approach for In Silico Drug Design
A Pecina
Univerzita Karlova, Přírodovědecká fakulta, 2016
SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design
A Pecina, SM Eyrilmez, C Köprülüoğlu, VM Miriyala, M Lepšík, J Fanfrlík, ...
ChemPlusChem, 0
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