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Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility
Large and flexible ligands gain increasing interest in the development of bioactive agents. They challenge the applicability of computational ligand optimization strategies originally developed for small molecules. Free energy perturbation (FEP) is often used for predicting binding affinities of sma...
Shranjeno v:
| izdano v: | Chem Sci |
|---|---|
| Main Authors: | , , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Royal Society of Chemistry
2020
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7057854/ https://ncbi.nlm.nih.gov/pubmed/32180932 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc04705k |
| Oznake: |
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