Quality threshold clustering of molecular dynamics: a word of caution R González-Alemán, D Hernández-Castillo, J Caballero, ... Journal of chemical information and modeling 60 (2), 467-472, 2019 | 41 | 2019 |
BitClust: fast geometrical clustering of long molecular dynamics simulations R González-Alemán, D Hernández-Castillo, A Rodríguez-Serradet, ... Journal of Chemical Information and Modeling 60 (2), 444-448, 2019 | 24 | 2019 |
Diastereoselective synthesis of steroid–[60] fullerene hybrids and theoretical underpinning D Alonso, D Hernández-Castillo, L Almagro, R González-Alemán, ... The Journal of Organic Chemistry 85 (4), 2426-2437, 2020 | 16 | 2020 |
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 | 6 | 2022 |
MCSS-based Predictions of Binding Mode and Selectivity of Nucleotide Ligands R Gonzalez-Aleman, N Chevrollier, M Simoes, L Montero-Cabrera, ... Journal of Chemical Theory and Computation 17 (4), 2599-2618, 2021 | 6 | 2021 |
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 |
Color Coding for the Fragment-Based Docking, Design and Equilibrium Statistics of Protein-Binding ssRNAs T Yacoub, R González-Alemán, F Leclerc, IC de Beauchêne, Y Ponty International Conference on Research in Computational Molecular Biology, 147-163, 2024 | 1 | 2024 |
Computational Fragment-Based Design of Chemically Modified Oligonucleotides for Selective Protein Inhibition: BACE1 as a Case Study R González Alemán Facultad de Química, 2023 | 1 | 2023 |
Origins of the Reactivity in 1, 3‐Dipolar Cycloadditions of Acyl Isocyanide Ylides JE Alfonso‐Ramos, R Van Lommel, D Hernández‐Castillo, F De Proft, ... European Journal of Organic Chemistry 26 (3), e202201028, 2023 | | 2023 |