Scoring function for DNA–drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories

We introduce here a new class of invariants for MD trajectories based on the spectral moments π(k)(L) of the Markov matrix associated to lattice network-like (LN) graph representations of Molecular Dynamics (MD) trajectories. The procedure embeds the MD energy profiles on a 2D Cartesian coordinates...

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Detalles Bibliográficos
Autores principales: Pérez-Montoto, Lázaro G., Santana, Lourdes, González-Díaz, Humberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Masson SAS. 2009
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127518/
https://www.ncbi.nlm.nih.gov/pubmed/19604606
http://dx.doi.org/10.1016/j.ejmech.2009.06.011

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127518/
https://www.ncbi.nlm.nih.gov/pubmed/19604606
http://dx.doi.org/10.1016/j.ejmech.2009.06.011

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