Concepedia

Alchemical absolute protein–ligand binding free energies for drug design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah M. Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Chemical Science · 2021 · 92 citations · 55 references

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Abstract

Molecular dynamics based absolute protein–ligand binding free energies can be calculated accurately and at large scale to facilitate drug discovery.

References

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