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...

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Detalles Bibliográficos
Autores principales: Rifai, Eko Aditya, van Dijk, Marc, Geerke, Daan P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2020
Materias:
Molecular Biosciences
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

Internet

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

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