| Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ... Journal of molecular modeling 17 (12), 3309-3318, 2011 | 364 | 2011 |
| Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes J Rezac, J Fanfrlik, D Salahub, P Hobza Journal of Chemical Theory and Computation 5 (7), 1749-1760, 2009 | 360 | 2009 |
| Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ... Journal of molecular modeling 19 (11), 4651-4659, 2013 | 185 | 2013 |
| Interaction of carboranes with biomolecules: formation of dihydrogen bonds J Fanfrlík, M Lepšík, D Horinek, Z Havlas, P Hobza ChemPhysChem 7 (5), 1100-1105, 2006 | 145 | 2006 |
| Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes P Rezacova, J Pokorná, J Brynda, M Kozisek, P Cigler, M Lepsik, ... Journal of medicinal chemistry 52 (22), 7132-7141, 2009 | 141 | 2009 |
| A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands J Fanfrlik, AK Bronowska, J Rezac, O Přenosil, J Konvalinka, P Hobza The Journal of Physical Chemistry B 114 (39), 12666-12678, 2010 | 135 | 2010 |
| 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 | 113 | 2014 |
| Inorganic polyhedral metallacarborane inhibitors of HIV protease: a new approach to overcoming antiviral resistance M Kožíšek, P Cígler, M Lepšík, J Fanfrlík, P Řezáčová, J Brynda, ... Journal of medicinal chemistry 51 (15), 4839-4843, 2008 | 105 | 2008 |
| Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails P Dobes, J Rezác, J Fanfrlik, M Otyepka, P Hobza The Journal of Physical Chemistry B 115 (26), 8581-8589, 2011 | 87 | 2011 |
| Modulation of aldose reductase inhibition by halogen bond tuning J Fanfrlík, M Kolář, M Kamlar, D Hurný, FX Ruiz, A Cousido-Siah, ... ACS chemical biology 8 (11), 2484-2492, 2013 | 83 | 2013 |
| 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 | 80 | 2013 |
| Structural basis for inhibition of cathepsin B drug target from the human blood fluke, Schistosoma mansoni A Jílková, P Řezáčová, M Lepšík, M Horn, J Váchová, J Fanfrlík, J Brynda, ... Journal of Biological Chemistry 286 (41), 35770-35781, 2011 | 79 | 2011 |
| 7‐Aryl‐7‐deazaadenine 2′‐deoxyribonucleoside triphosphates (dNTPs): better substrates for DNA polymerases than dATP in competitive incorporations P Kielkowski, J Fanfrlík, M Hocek Angewandte Chemie International Edition 53 (29), 7552-7555, 2014 | 73 | 2014 |
| Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors P Dobeš, J Fanfrlík, J Řezáč, M Otyepka, P Hobza Journal of computer-aided molecular design 25 (3), 223-235, 2011 | 64 | 2011 |
| Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches M Kolar, J Fanfrlik, M Lepsik, F Forti, FJ Luque, P Hobza The Journal of Physical Chemistry B 117 (19), 5950-5962, 2013 | 63 | 2013 |
| Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo [1, 5-a] pyrimidines P S Brahmkshatriya, P Dobes, J Fanfrlik, J Rezac, K Paruch, A Bronowska, ... Current computer-aided drug design 9 (1), 118-129, 2013 | 61 | 2013 |
| 5-Substituted pyrimidine and 7-substituted 7-deazapurine dNTPs as substrates for DNA polymerases in competitive primer extension in the presence of natural dNTPs H Cahová, A Panattoni, P Kielkowski, J Fanfrlík, M Hocek ACS chemical biology 11 (11), 3165-3171, 2016 | 60 | 2016 |
| Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study B Vorlová, D Nachtigallová, J Jirásková-Vaníčková, H Ajani, P Jansa, ... European journal of medicinal chemistry 89, 189-197, 2015 | 54 | 2015 |
| Interpretation of protein/ligand crystal structure using QM/MM calculations: case of HIV-1 protease/metallacarborane complex J Fanfrlik, J Brynda, J Rezac, P Hobza, M Lepsik The Journal of Physical Chemistry B 112 (47), 15094-15102, 2008 | 54 | 2008 |
| Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone Inhibitors J Fanfrlík, PS Brahmkshatriya, J Řezáč, A Jílková, M Horn, M Mareš, ... The Journal of Physical Chemistry B 117 (48), 14973-14982, 2013 | 52 | 2013 |
Martin LepsikInst. Org. Chem. Biochem., Czech Acad SciE-mailová adresa ověřena na: uochb.cas.cz
