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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
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. Among authors: platero rochart d.
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.
Bioinformatics. 2022 Mar 28;38(7):1863-1869. doi: 10.1093/bioinformatics/btac021.
Bioinformatics. 2022.
PMID: 35020783
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Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning.
Platero-Rochart D, Krivobokova T, Gastegger M, Reibnegger G, Sánchez-Murcia PA.
Platero-Rochart D, et al.
J Chem Inf Model. 2023 Aug 14;63(15):4623-4632. doi: 10.1021/acs.jcim.3c00772. Epub 2023 Jul 21.
J Chem Inf Model. 2023.
PMID: 37479222
Free article.
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