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Challenges encountered applying equilibrium and non-equilibrium binding free energy calculations
Binding free energy calculations have become increasingly valuable to drive decision making in drug discovery projects. However, among other issues, inadequate sampling can reduce accuracy, limiting the value of the technique. In this paper we apply absolute binding free energy calculations to ligan...
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| Veröffentlicht in: | J Phys Chem B |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2021
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8240641/ https://ncbi.nlm.nih.gov/pubmed/33905257 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.0c10263 |
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