Cargando…
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
[Image: see text] Molecular mechanics combined with Poisson–Boltzmann or generalized Born and solvent-accessible area solvation energies (MM/PBSA and MM/GBSA) are popular methods to estimate the free energy for the binding of small molecules to biomacromolecules. However, the estimation of the entro...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389774/ https://www.ncbi.nlm.nih.gov/pubmed/34254810 http://dx.doi.org/10.1021/acs.jctc.1c00374 |