| Exponential consensus ranking improves the outcome in docking and receptor ensemble docking K Palacio-Rodríguez, I Lans, CN Cavasotto, P Cossio Scientific reports 9 (1), 5142, 2019 | 164 | 2019 |
| A Bayesian approach to extracting free-energy profiles from cryo-electron microscopy experiments J Giraldo-Barreto, S Ortiz, EH Thiede, K Palacio-Rodriguez, B Carpenter, ... Scientific reports 11 (1), 13657, 2021 | 52 | 2021 |
| Transition rates and efficiency of collective variables from time-dependent biased simulations K Palacio-Rodriguez, H Vroylandt, LS Stelzl, F Pietrucci, G Hummer, ... The journal of physical chemistry letters 13 (32), 7490-7496, 2022 | 26 | 2022 |
| dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules R Ochoa, K Palacio-Rodriguez, CM Clemente, NS Adler Journal of Molecular Graphics and Modelling 109, 108023, 2021 | 23 | 2021 |
| In silico discovery and biological validation of ligands of FAD synthase, a promising new antimicrobial target I Lans, E Anoz-Carbonell, K Palacio-Rodríguez, JA Aínsa, M Medina, ... PLoS computational biology 16 (8), e1007898, 2020 | 19 | 2020 |
| E5M7+ (E=C–Pb, M=Li–Cs): A Source of Viable Star‐Shaped Clusters A Vásquez‐Espinal, K Palacio‐Rodríguez, E Ravell, M Orozco‐Ic, ... Chemistry–An Asian Journal 13 (13), 1751-1755, 2018 | 16 | 2018 |
| Free energy landscapes, diffusion coefficients, and kinetic rates from transition paths K Palacio-Rodriguez, F Pietrucci Journal of chemical theory and computation 18 (8), 4639-4648, 2022 | 14 | 2022 |
| Optimal reaction coordinates and kinetic rates from the projected dynamics of transition paths L Mouaffac, K Palacio-Rodriguez, F Pietrucci Journal of Chemical Theory and Computation 19 (17), 5701-5711, 2023 | 13 | 2023 |
| Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles I Lans, K Palacio-Rodríguez, CN Cavasotto, P Cossio Journal of Computer-Aided Molecular Design 34 (10), 1063-1077, 2020 | 11 | 2020 |
| Thermodynamic evaluation of carbon dioxide gasification reactions at oxy-combustion conditions K Palacio, A Sanchez, JF Espinal Combustion Science and Technology 190 (9), 1515-1527, 2018 | 7 | 2018 |
| Transition rates, survival probabilities, and quality of bias from time-dependent biased simulations K Palacio-Rodriguez, H Vroylandt, LS Stelzl, F Pietrucci, G Hummer, ... arXiv preprint arXiv:2109.11360, 2021 | 3 | 2021 |
| Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster C Kutzner, V Miletić, K Palacio Rodríguez, M Rampp, G Hummer, ... Journal of Computational Chemistry 46 (5), e70059, 2025 | | 2025 |
| BPS2025-Multiscale modeling of the nuclear membrane fusion machinery K Palacio-Rodriguez, M Jordan, A von Appen, G Hummer Biophysical Journal 124 (3), 524a, 2025 | | 2025 |
| Modeling the moving parts of the cellular machinery G Hummer, FEC Blanc, M Heidari, H Kim, K Palacio-Rodriguez Biophysical Journal 123 (3), 335a, 2024 | | 2024 |
| Development of predictive approaches for biomolecular association kinetics KP Rodriguez Sorbonne Université, 2022 | | 2022 |
