| BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics R González-Alemán, D Platero-Rochart, D Hernández-Castillo, ... Bioinformatics 38 (1), 73-79, 2022 | 5 | 2022 |
| RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics D Platero-Rochart, R González-Alemán, EW Hernández-Rodríguez, ... Bioinformatics 38 (7), 1863-1869, 2022 | 4 | 2022 |
| MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics R González-Alemán, D Platero-Rochart, A Rodríguez-Serradet, ... Bioinformatics 38 (23), 5191-5198, 2022 | 3 | 2022 |
| Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning D Platero-Rochart, T Krivobokova, M Gastegger, G Reibnegger, ... Journal of Chemical Information and Modeling 63 (15), 4623-4632, 2023 | 1 | 2023 |
