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Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process
[Image: see text] Several methods based on enhanced-sampling molecular dynamics have been proposed for studying ligand binding processes. Here, we developed a protocol that combines the advantages of steered molecular dynamics (SMD) and metadynamics. While SMD is proposed for investigating possible...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2021
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8280741/ https://ncbi.nlm.nih.gov/pubmed/34082524 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.1c00114 |
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