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Ligand Binding Site Identification by Higher Dimension Molecular Dynamics
We propose a new molecular dynamics (MD) protocol to identify the binding site of a guest within a host. The method utilizes a four spatial (4D) dimension representation of the ligand allowing for rapid and efficient sampling within the receptor. We applied the method to two different model receptor...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3706581/ https://ncbi.nlm.nih.gov/pubmed/23394112 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300561b |
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