| A Photoresponsive Stiff‐Stilbene Ligand Fuels the Reversible Unfolding of G‐Quadruplex DNA MP O'Hagan, S Haldar, M Duchi, TAA Oliver, AJ Mulholland, JC Morales, ... Angewandte Chemie International Edition 58 (13), 4334-4338, 2019 | 62 | 2019 |
| Insights into stability and folding of GNRA and UNCG tetraloops revealed by microsecond molecular dynamics and well-tempered metadynamics S Haldar, P Kührová, P Banas, V Spiwok, J Sponer, P Hobza, ... Journal of Chemical Theory and Computation 11 (8), 3866-3877, 2015 | 62 | 2015 |
| The effect of halogen-to-hydrogen bond substitution on human aldose reductase inhibition J Fanfrlik, FX Ruiz, A Kadlcikova, J Rezac, A Cousido-Siah, A Mitschler, ... ACS chemical biology 10 (7), 1637-1642, 2015 | 49 | 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 | 42 | 2017 |
| Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo [1, 5-a] pyrimidines M Hylsová, B Carbain, J Fanfrlík, L Musilová, S Haldar, C Köprülüoğlu, ... European Journal of Medicinal Chemistry 126, 1118-1128, 2017 | 38 | 2017 |
| A multiscale simulation approach to modeling drug–protein binding kinetics S Haldar, F Comitani, G Saladino, C Woods, MW van der Kamp, ... Journal of chemical theory and computation 14 (11), 6093-6101, 2018 | 34 | 2018 |
| Multiscale simulation approaches to modeling drug–protein binding BR Jagger, SE Kochanek, S Haldar, RE Amaro, AJ Mulholland Current opinion in structural biology 61, 213-221, 2020 | 33 | 2020 |
| Adsorption of organic electron acceptors on graphene-like molecules: Quantum chemical and molecular mechanical study S Haldar, M Kolar, R Sedlak, P Hobza The Journal of Physical Chemistry C 116 (48), 25328-25336, 2012 | 33 | 2012 |
| Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology MP O’Hagan, J Ramos-Soriano, S Haldar, S Sheikh, JC Morales, ... Chemical communications 56 (38), 5186-5189, 2020 | 32 | 2020 |
| Mechanistic insights into the ligand-induced unfolding of an RNA G-quadruplex S Haldar, Y Zhang, Y Xia, B Islam, S Liu, FL Gervasio, AJ Mulholland, ... Journal of the American Chemical Society 144 (2), 935-950, 2022 | 24 | 2022 |
| 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 | 22 | 2017 |
| A comparison of ab initio quantum-mechanical and experimental D 0 binding energies of eleven H-bonded and eleven dispersion-bound complexes S Haldar, R Gnanasekaran, P Hobza Physical Chemistry Chemical Physics 17 (40), 26645-26652, 2015 | 21 | 2015 |
| Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands M O'Hagan, S Haldar, JC Morales, AJ Mulholland, MC Galan Chemical Science, 2020 | 16 | 2020 |
| On the Association of the Base Pairs on the Silica Surface Based on Free Energy Biased Molecular Dynamics Simulation and Quantum Mechanical Calculations S Haldar, V Spiwok, P Hobza The Journal of Physical Chemistry C 117 (21), 11066-11075, 2013 | 10 | 2013 |
| Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study VM Miriyala, R Lo, S Haldar, A Sarmah, P Hobza The Journal of Physical Chemistry C 123 (23), 14712-14724, 2019 | 4 | 2019 |
| Theoretical Study of Non-covalent Interaction from small molecules to Biomolecules S Haldar Univerzita Karlova, Přírodovědecká fakulta, 2015 | | 2015 |
| The Effect of Halogen The Effect of Halogen-to-Hydrogen Bond ubstitution on Hydrogen Bond ubstitution on Hydrogen Bond ubstitution on Human Aldose eductase Inhibition Aldose … J Fanfrlík, FX Ruiz, A Kadlčíková, J Řezáč, A Cousido-Siah, A Mitschler, ... | | |
Jindrich FanfrlikResearcher at Institute of Organic Chemistry and Biochemistry of the CASE-mailová adresa ověřena na: uochb.cas.cz
