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Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative
Designing ligands that bind their target biomolecules with high affinity and specificity is a key step in small-molecule drug discovery, but accurately predicting protein-ligand binding free energies remains challenging. Key sources of errors in the calculations include inadequate sampling of confor...
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| Опубликовано в: : | J Chem Theory Comput |
|---|---|
| Главные авторы: | , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2019
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7328435/ https://ncbi.nlm.nih.gov/pubmed/31603667 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00748 |
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