| Accurate determination of protein: ligand standard binding free energies from molecular dynamics simulations H Fu, H Chen, M Blazhynska, E Goulard Coderc de Lacam, ... Nature protocols 17 (4), 1114-1141, 2022 | 161 | 2022 |
| Computational assessment of protein–protein binding specificity within a family of synaptic surface receptors P Nandigrami, F Szczepaniak, CT Boughter, F Dehez, C Chipot, B Roux The Journal of Physical Chemistry B 126 (39), 7510-7527, 2022 | 17 | 2022 |
| Molecular dynamics approach for capturing calixarene–protein interactions: The case of cytochrome C A Bartocci, N Gillet, T Jiang, F Szczepaniak, E Dumont The Journal of Physical Chemistry B 124 (50), 11371-11378, 2020 | 14 | 2020 |
| Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration S Denis-Quanquin, A Bartocci, F Szczepaniak, F Riobé, O Maury, ... Physical Chemistry Chemical Physics 23 (19), 11224-11232, 2021 | 10 | 2021 |
| Inertial capillary uptake of drops GR Willmott, A Briole, F Szczepaniak Physical Review E 101 (4), 043109, 2020 | 7 | 2020 |
| Configurational sampling of all-atom solvated membranes using hybrid nonequilibrium molecular dynamics Monte Carlo simulations F Szczepaniak, F Dehez, B Roux The Journal of Physical Chemistry Letters 15 (14), 3796-3804, 2024 | 4 | 2024 |
| Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir F Szczepaniak, F Dehez, B Roux The Journal of Chemical Physics 161 (19), 2024 | 1 | 2024 |
| Efficient sampling of complex biomolecular assemblies using molecular simulations F Szczepaniak University of Chicago, 2024 | | 2024 |
| Towards all-atoms sampling of membrane configurations using non-equilibrium molecular dynamics F Szczepaniak, F Dehez, B Roux Biophysical Journal 122 (3), 422a, 2023 | | 2023 |
| Characterization of protein-protein complexes within a family of synaptic surface receptors F Szczepaniak, P Nandigrami, F Dehez, CJ Chipot, B Roux Biophysical Journal 121 (3), 523a, 2022 | | 2022 |
