Cargando…
Enhanced Ligand Sampling for Relative Protein–Ligand Binding Free Energy Calculations
[Image: see text] Free energy calculations are used to study how strongly potential drug molecules interact with their target receptors. The accuracy of these calculations depends on the accuracy of the molecular dynamics (MD) force field as well as proper sampling of the major conformations of each...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2015
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4442669/ https://www.ncbi.nlm.nih.gov/pubmed/25906170 http://dx.doi.org/10.1021/acs.jpcb.5b02348 |