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Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations
[Image: see text] Computational methods to calculate ligand binding affinities are increasing in popularity, due to improvements in simulation algorithms, computational resources, and easy-to-use software. However, issues can arise in relative ligand binding free energy simulations if the ligands co...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2018
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6293443/ https://ncbi.nlm.nih.gov/pubmed/30451501 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00614 |
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