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Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations
The linear interaction energy (LIE) approach is an end–point method to compute binding affinities. As such it combines explicit conformational sampling (of the protein-bound and unbound-ligand states) with efficiency in calculating values for the protein-ligand binding free energy ΔG(bind). This per...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7311763/ https://www.ncbi.nlm.nih.gov/pubmed/32626725 http://dx.doi.org/10.3389/fmolb.2020.00114 |