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Locating binding poses in protein-ligand systems using reconnaissance metadynamics
A molecular dynamics-based protocol is proposed for finding and scoring protein-ligand binding poses. This protocol uses the recently developed reconnaissance metadynamics method, which employs a self-learning algorithm to construct a bias that pushes the system away from the kinetic traps where it...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3325676/ https://ncbi.nlm.nih.gov/pubmed/22440749 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1201940109 |
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