RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics.

Luis A. Montero Luis Alberto Montero-Cabrera University of Havana, Cuba https://orcid.org/0000-0002-4128-1203 https://www.wikidata.org/entity/Q56246706

Daniel Platero-Rochart Roy González-Alemán Erix Wiliam Hernández-Rodríguez Fabrice Leclerc Julio Caballero Luis Alberto Montero-Cabrera RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics. 1863-1869 2022 38 Bioinform. 7 https://doi.org/10.1093/bioinformatics/btac021 db/journals/bioinformatics/bioinformatics38.html#Platero-Rochart22

Roy González-Alemán Daniel Platero-Rochart Alejandro Rodríguez-Serradet Erix Wiliam Hernández-Rodríguez Julio Caballero Fabrice Leclerc Luis Alberto Montero-Cabrera MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics. 5191-5198 2022 November 38 Bioinform. 23 https://doi.org/10.1093/bioinformatics/btac666 db/journals/bioinformatics/bioinformatics38.html#GonzalezAlemanPRHCLM22

Roy González-Alemán Daniel Platero-Rochart David Hernández-Castillo Erix Wiliam Hernández-Rodríguez Julio Caballero Fabrice Leclerc Luis Alberto Montero-Cabrera BitQT: a graph-based approach to the quality threshold clustering of molecular dynamics. 73-79 2021 38 Bioinform. 1 https://doi.org/10.1093/bioinformatics/btab595 db/journals/bioinformatics/bioinformatics38.html#Gonzalez-Aleman21

Roy González-Alemán David Hernández-Castillo Alejandro Rodríguez-Serradet Julio Caballero Erix Wiliam Hernández-Rodríguez Luis Alberto Montero-Cabrera BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations. 444-448 2020 60 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.9b00828 https://www.wikidata.org/entity/Q90938224 db/journals/jcisd/jcisd60.html#Gonzalez-Aleman20

Roy González-Alemán David Hernández-Castillo Julio Caballero Luis Alberto Montero-Cabrera Quality Threshold Clustering of Molecular Dynamics: A Word of Caution. 467-472 2020 60 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.9b00558 https://www.wikidata.org/entity/Q90162566 db/journals/jcisd/jcisd60.html#Gonzalez-Aleman20a

Juan José Gamboa-Carballo Anthuan Ferino-Pérez Vijay Kumar Rana Joëlle Levalois-Grützmacher Sarra Gaspard Luis Alberto Montero-Cabrera Ulises Javier Jáuregui-Haza Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model. 2115-2125 2020 60 J. Chem. Inf. Model. 4 https://doi.org/10.1021/acs.jcim.9b01064 https://www.wikidata.org/entity/Q89916098 db/journals/jcisd/jcisd60.html#Gamboa-Carballo20

Erix Wiliam Hernández-Rodríguez Ana Lilian Montero-Alejo Rafael López Elsa Sánchez-García Luis Alberto Montero-Cabrera José Manuel García de la Vega Electron density deformations provide new insights into the spectral shift of rhodopsins. 2460-2471 2013 34 J. Comput. Chem. 28 https://doi.org/10.1002/jcc.23414 https://www.wikidata.org/entity/Q47684100 db/journals/jcc/jcc34.html#Hernandez-RodriguezMLSMV13

Yoanna María Alvarez-Ginarte Yovani Marrero-Ponce José Alberto Ruiz-García Luis Alberto Montero-Cabrera José Manuel García de la Vega Pedro Noheda Marin Rachel Crespo-Otero Francisco Torrens Zaragoza Ramón García-Domenech Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids. 317-333 2008 29 J. Comput. Chem. 3 https://doi.org/10.1002/jcc.20745 https://www.wikidata.org/entity/Q33291180 db/journals/jcc/jcc29.html#Alvarez-GinarteMRMVMCZG08

Tirso Pons Luis A. Montero Juan P. Febles Computational Biology in Cuba: An Opportunity to Promote Science in a Developing Country. 2007 3 PLoS Comput. Biol. 11 https://doi.org/10.1371/journal.pcbi.0030227 https://www.wikidata.org/entity/Q33308251 db/journals/ploscb/ploscb3.html#PonsMF07

Rachel Crespo-Otero Luis A. Montero Giselle Rosquete J. Alexander Padrón-García Raúl H. González-Jonte Theoretical model of internal rotation in monosubstituted derivatives of furfural. 429-438 2004 25 J. Comput. Chem. 3 https://doi.org/10.1002/jcc.10393 https://www.wikidata.org/entity/Q44706669 db/journals/jcc/jcc25.html#Crespo-OteroMRPG04

Annia Galano J. Raúl Alvarez-Idaboy Luis A. Montero Annik Vivier Bunge OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach. 1138-1153 2001 22 J. Comput. Chem. 11 https://doi.org/10.1002/jcc.1073 db/journals/jcc/jcc22.html#GalanoAMV01

Jorge Llano Luis A. Montero Bonding contribution to restricted internal rotations in saccharides. 1371-1384 1996 17 J. Comput. Chem. 11 https://doi.org/10.1002/(SICI)1096-987X(199608)17:11<1371::AID-JCC10>3.0.CO;2-Q db/journals/jcc/jcc17.html#LlanoM96

C. Ch. Navajas Luis A. Montero B. Serna Theoretical models for the conformations and the protonation of triacetonamine. 403-409 1990 4 J. Comput. Aided Mol. Des. 4 https://doi.org/10.1007/BF00117405 https://www.wikidata.org/entity/Q68079169 db/journals/jcamd/jcamd4.html#NavajasMS90

Yoanna María Alvarez-Ginarte J. Raúl Alvarez-Idaboy Annik Vivier Bunge Julio Caballero Rachel Crespo-Otero Juan P. Febles Anthuan Ferino-Pérez Annia Galano Juan José Gamboa-Carballo Ramón García-Domenech Sarra Gaspard Roy González-Alemán Raúl H. González-Jonte David Hernández-Castillo Erix Wiliam Hernández-Rodríguez Ulises Javier Jáuregui-Haza Fabrice Leclerc Joëlle Levalois-Grützmacher Jorge Llano Rafael López Pedro Noheda Marin Yovani Marrero-Ponce Ana Lilian Montero-Alejo C. Ch. Navajas J. Alexander Padrón-García Daniel Platero-Rochart Tirso Pons Vijay Kumar Rana Alejandro Rodríguez-Serradet Giselle Rosquete José Alberto Ruiz-García Elsa Sánchez-García B. Serna J. M. García de la VegaJosé Manuel García de la Vega Francisco Torrens Zaragoza