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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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Dettagli Bibliografici
Pubblicato in:eLife
Autori principali: El Hage, Krystel, Hédin, Florent, Gupta, Prashant K, Meuwly, Markus, Karplus, Martin
Natura: Artigo
Lingua:Inglês
Pubblicazione: eLife Sciences Publications, Ltd 2018
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC6042964/
https://ncbi.nlm.nih.gov/pubmed/29998846
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.7554/eLife.35560
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