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Computing ligands bound to proteins using MELD-accelerated MD
Predicting the poses of small-molecule ligands in protein binding sites is often done by virtual screening algorithms like DOCK. In principle, Molecular Dynamics (MD) using atomistic force fields could give better free-energy-based pose selection, but MD is computationally expensive. Here, we ask if...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7572789/ https://ncbi.nlm.nih.gov/pubmed/32910647 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00543 |
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