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MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics.
Bioinformatics. 2022 Nov 30;38(23):5191-5198. doi: 10.1093/bioinformatics/btac666.
Bioinformatics. 2022.
PMID: 36205607
BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations.
González-Alemán R, Hernández-Castillo D, Rodríguez-Serradet A, Caballero J, Hernández-Rodríguez EW, Montero-Cabrera L.
González-Alemán R, et al.
J Chem Inf Model. 2020 Feb 24;60(2):444-448. doi: 10.1021/acs.jcim.9b00828. Epub 2019 Nov 6.
J Chem Inf Model. 2020.
PMID: 31651166
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BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics.
González-Alemán R, Platero-Rochart D, Hernández-Castillo D, Hernández-Rodríguez EW, Caballero J, Leclerc F, Montero-Cabrera L.
González-Alemán R, et al.
Bioinformatics. 2021 Dec 22;38(1):73-79. doi: 10.1093/bioinformatics/btab595.
Bioinformatics. 2021.
PMID: 34398215
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RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics.
Platero-Rochart D, González-Alemán R, Hernández-Rodríguez EW, Leclerc F, Caballero J, Montero-Cabrera L.
Platero-Rochart D, et al. Among authors: gonzalez aleman r.
Bioinformatics. 2022 Mar 28;38(7):1863-1869. doi: 10.1093/bioinformatics/btac021.
Bioinformatics. 2022.
PMID: 35020783
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Quality Threshold Clustering of Molecular Dynamics: A Word of Caution.
González-Alemán R, Hernández-Castillo D, Caballero J, Montero-Cabrera LA.
González-Alemán R, et al.
J Chem Inf Model. 2020 Feb 24;60(2):467-472. doi: 10.1021/acs.jcim.9b00558. Epub 2019 Sep 27.
J Chem Inf Model. 2020.
PMID: 31532987
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MCSS-Based Predictions of Binding Mode and Selectivity of Nucleotide Ligands.
González-Alemán R, Chevrollier N, Simoes M, Montero-Cabrera L, Leclerc F.
González-Alemán R, et al.
J Chem Theory Comput. 2021 Apr 13;17(4):2599-2618. doi: 10.1021/acs.jctc.0c01339. Epub 2021 Mar 25.
J Chem Theory Comput. 2021.
PMID: 33764770
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Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning.
Alonso D, Hernández-Castillo D, Almagro L, González-Alemán R, Molero D, Herranz MÁ, Medina-Páez E, Coro J, Martínez-Álvarez R, Suárez M, Martín N.
Alonso D, et al. Among authors: gonzalez aleman r.
J Org Chem. 2020 Feb 21;85(4):2426-2437. doi: 10.1021/acs.joc.9b03121. Epub 2020 Jan 22.
J Org Chem. 2020.
PMID: 31922748
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