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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Detalles Bibliográficos
Autores principales: Lawrenz, Morgan, Baron, Riccardo, McCammon, J. Andrew
Formato: Texto
Lenguaje:English
Publicado: American Chemical Society 2009
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2669418/
https://www.ncbi.nlm.nih.gov/pubmed/19461872
http://dx.doi.org/10.1021/ct800559d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2669418/
https://www.ncbi.nlm.nih.gov/pubmed/19461872
http://dx.doi.org/10.1021/ct800559d

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