Jindrich Fanfrlik
Jindrich Fanfrlik
Researcher at Institute of Organic Chemistry and Biochemistry of the CAS
E-mailová adresa ověřena na: uochb.cas.cz
Název
Citace
Citace
Rok
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
3492011
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
3462009
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
1882013
Interaction of carboranes with biomolecules: formation of dihydrogen bonds
J Fanfrlík, M Lepsik, D Horinek, Z Havlas, P Hobza
ChemPhysChem 7 (5), 1100-1105, 2006
1412006
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
1332010
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
1312009
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
1092014
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
972008
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
772013
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
762013
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
732011
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
722011
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
662014
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
632011
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches
M Kolar, J Fanfrlik, M Lepˇsik, F Forti, FJ Luque, P Hobza
The Journal of Physical Chemistry B 117 (19), 5950-5962, 2013
622013
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
602013
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
562008
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
532016
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
502015
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
482013
Systém momentálně nemůže danou operaci provést. Zkuste to znovu později.
Články 1–20