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Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

Recent molecular dynamics (MD) simulations of human hemoglobin (Hb) give results in disagreement with experiment. Although it is known that the unliganded (T [Formula: see text]) and liganded (R [Formula: see text]) tetramers are stable in solution, the published MD simulations of T [Formula: see te...

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Detalles Bibliográficos
Autores principales:	El Hage, Krystel, Hédin, Florent, Gupta, Prashant K, Meuwly, Markus, Karplus, Martin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	eLife Sciences Publications, Ltd 2018
Materias:	Structural Biology and Molecular Biophysics
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6042964/ https://www.ncbi.nlm.nih.gov/pubmed/29998846 http://dx.doi.org/10.7554/eLife.35560

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