Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Study for HIV-1 Protease

Computational analysis of protein–ligand interactions is of crucial importance for drug discovery. Assessment of ligand binding energy allows us to have a glimpse of the potential of a small organic molecule to be a ligand to the binding site of a protein target. Available scoring functions, such as...

Descripción completa

Detalles Bibliográficos
Autores principales: Kumar, Prashant, Dominiak, Paulina Maria
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8270314/
https://www.ncbi.nlm.nih.gov/pubmed/34202892
http://dx.doi.org/10.3390/molecules26133872

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8270314/
https://www.ncbi.nlm.nih.gov/pubmed/34202892
http://dx.doi.org/10.3390/molecules26133872

Ejemplares similares