Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches
oleh: Vytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, Yuriy Khalak, David van der Spoel, Bert L. de Groot
| Format: | Article |
|---|---|
| Diterbitkan: | Nature Portfolio 2021-05-01 |
Deskripsi
Molecular dynamics-based approaches to calculate absolute protein–ligand binding free energy often rely on equilibrium free energy perturbation (FEP) protocols. Here, the authors study ligands binding to bromodomains and T4 lysozyme and find that both equilibrium and non-equilibrium approaches converge to the same results with the non-equilibrium method converging faster than FEP.