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Perspective: Alchemical free energy calculations for drug discovery
Computational techniques see widespread use in pharmaceutical drug discovery, but typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free energy calculations seek to change that by providing rigorous binding free energies from molecular simulations. Given adequate...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2012
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3537745/ https://ncbi.nlm.nih.gov/pubmed/23267463 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4769292 |
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