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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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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

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