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Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

An increasing number of studies have reported computations of the absolute binding free energy of small ligands to proteins using molecular dynamics (MD) simulations with results that are in good agreement with experiments. This encouraging progress suggests that physics-based approaches hold the pr...

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Autores principales: Deng, Yuqing, Roux, Benoît
Formato: Artigo
Lenguaje:Inglês
Publicado: 2009
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC3837708/
https://ncbi.nlm.nih.gov/pubmed/19146384
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp807701h
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