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Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir
Free-energy changes are essential physicochemical quantities for understanding most biochemical processes. Yet, the application of accurate thermodynamic-integration (TI) computation to biological and macromolecular systems is limited by finite-sampling artifacts. In this paper, we employ independen...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2009
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2669418/ https://ncbi.nlm.nih.gov/pubmed/19461872 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800559d |
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