Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data

[Image: see text] This work describes the development and testing of a method for the identification and classification of conserved water molecules and their networks from molecular dynamics (MD) simulations. The conserved waters in the active sites of proteins influence protein–ligand binding. Rec...

Descripción completa

Detalles Bibliográficos
Autores principales: Tošović, Jelena, Fijan, Domagoj, Jukič, Marko, Bren, Urban
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749026/
https://www.ncbi.nlm.nih.gov/pubmed/36351288
http://dx.doi.org/10.1021/acs.jcim.2c00801

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749026/
https://www.ncbi.nlm.nih.gov/pubmed/36351288
http://dx.doi.org/10.1021/acs.jcim.2c00801

Ejemplares similares