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Molecular dynamics and free energy analysis of neuraminidase–ligand interactions
We report molecular dynamics calculations of neuraminidase in complex with an inhibitor, 4-amino-2-deoxy-2,3-didehydro-N-acetylneuraminic acid (N-DANA), with subsequent free energy analysis of binding by using a combined molecular mechanics/continuum solvent model approach. A dynamical model of the...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Blackwell Publishing
2004
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2280046/ https://ncbi.nlm.nih.gov/pubmed/15044728 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1110/ps.03129704 |
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