Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges

We systematically tested the Autodock4 docking program for absolute binding free energy predictions using the host-guest systems from the recent SAMPL6, SAMPL7 and SAMPL8 challenges. We found that Autodock4 behaves surprisingly well, outperforming in many instances expensive molecular dynamics or qu...

Descripción completa

Detalles Bibliográficos
Autores principales: Casbarra, Lorenzo, Procacci, Piero
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8141411/
https://www.ncbi.nlm.nih.gov/pubmed/34027592
http://dx.doi.org/10.1007/s10822-021-00388-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8141411/
https://www.ncbi.nlm.nih.gov/pubmed/34027592
http://dx.doi.org/10.1007/s10822-021-00388-4

Ejemplares similares