Cargando…
Determination of Multidirectional Pathways for Ligand Release from the Receptor: A New Approach Based on Differential Evolution
[Image: see text] Steered molecular dynamics (SMD) simulation is a powerful method in computer-aided drug design as it can be used to access the relative binding affinity with high precision but with low computational cost. The success of SMD depends on the choice of the direction along which the li...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202309/ https://www.ncbi.nlm.nih.gov/pubmed/35512104 http://dx.doi.org/10.1021/acs.jctc.1c01158 |