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Flexible Fitting of Small-Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials
Despite significant advances in resolution, the potential for cryo-electron microscopy (EM) to be used in determining the structures of protein-drug complexes remains unrealized. Determination of accurate structures and coordination of bound ligands necessitates simultaneous fitting of the models in...
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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7311632/ https://ncbi.nlm.nih.gov/pubmed/32207947 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b01167 |
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