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Ligand-Binding Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates
Accurate modeling of ligand-binding site structures plays a critical role in structure-based virtual screening. However, the structures of ligand-binding site in most predicted protein models are generally of low quality and in need of refinements. In this work, we present a ligand-binding site stru...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6884403/ https://ncbi.nlm.nih.gov/pubmed/31557013 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00751 |
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