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Comparing Alchemical and Physical Pathway Methods for Computing the Absolute Binding Free Energy of Charged Ligands
Accurately predicting absolute binding free energies of protein-ligand complexes is important as a fundamental problem in both computational biophysics and pharmaceutical discovery. Calculating binding free energies for charged ligands is generally considered to be challenging because of the strong...
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| Опубликовано в: : | Phys Chem Chem Phys |
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| Главные авторы: | , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2018
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6061996/ https://ncbi.nlm.nih.gov/pubmed/29896599 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8cp01524d |
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