Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

(1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can be used to relax the available target structures, optimizing the fine architecture of their binding sites. Among the generated frames, the b...

Descripción completa

Detalles Bibliográficos
Autores principales: Gervasoni, Silvia, Talarico, Carmine, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9317601/
https://www.ncbi.nlm.nih.gov/pubmed/35886905
http://dx.doi.org/10.3390/ijms23147558

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9317601/
https://www.ncbi.nlm.nih.gov/pubmed/35886905
http://dx.doi.org/10.3390/ijms23147558

Ejemplares similares