| 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 | 148 | 2014 |
| The semiempirical quantum mechanical scoring function for in silico drug design M Lepšík, J Řezáč, M Kolář, A Pecina, P Hobza, J Fanfrlík ChemPlusChem 78 (9), 921-931, 2013 | 95 | 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 | 65 | 2016 |
| QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II A Pecina, M Lepsik, J Řezáč, J Brynda, P Mader, P Rezacova, ... The Journal of Physical Chemistry B 117 (50), 16096-16104, 2013 | 53 | 2013 |
| 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 | 44 | 2015 |
| 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 Rezac, M Lepsik, P Hobza Journal of Chemical Information and Modeling 57 (2), 127-132, 2017 | 43 | 2017 |
| A gold nanoparticle nanonuclease relying on a Zn (II) mononuclear complex J Czescik, S Zamolo, T Darbre, R Rigo, C Sissi, A Pecina, L Riccardi, ... Angewandte Chemie 133 (3), 1443-1452, 2021 | 38 | 2021 |
| 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: Impact on Materials Chemistry and Life Sciences, 1-25, 2015 | 37 | 2015 |
| 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 | 35 | 2018 |
| 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 | 33 | 2017 |
| 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 (1), 389869, 2014 | 27 | 2014 |
| On the metal-aided catalytic mechanism for phosphodiester bond cleavage performed by nanozymes A Pecina, D Rosa-Gastaldo, L Riccardi, S Franco-Ulloa, E Milan, ... ACS catalysis 11 (14), 8736-8748, 2021 | 26 | 2021 |
| 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 85 (11), 2362-2371, 2020 | 23 | 2020 |
| 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 | 23 | 2017 |
| Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis J Dostál, A Pecina, O Hrušková-Heidingsfeldová, L Marečková, I Pichová, ... Biological Crystallography 71 (12), 2494-2504, 2015 | 16 | 2015 |
| SQM2. 20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes A Pecina, J Fanfrlík, M Lepšík, J Řezáč Nature Communications 15 (1), 1127, 2024 | 15 | 2024 |
| 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 | 10 | 2016 |
| 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 | 10 | 2011 |
| Noncovalent Interactions of Heteroboranes R Sedlak, J Fanfrlík, A Pecina, D Hnyk, P Hobza, M Lepšík Boron: The Fifth Element, 219-239, 2015 | 8 | 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 | 7 | 2015 |
Martin LepsikInst. Org. Chem. Biochem., Czech Acad Sci確認したメール アドレス: uochb.cas.cz
