Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field

[Image: see text] Cation−π interactions play an important role in biomolecular recognition, including interactions between membrane phosphatidylcholine lipids and aromatic amino acids of peripheral proteins. While molecular mechanics coarse grain (CG) force fields are particularly well suited to sim...

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Опубликовано в: :J Chem Theory Comput
Главные авторы: Khan, Hanif M., Souza, Paulo C. T., Thallmair, Sebastian, Barnoud, Jonathan, de Vries, Alex H., Marrink, Siewert J., Reuter, Nathalie
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2020
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC7175457/
https://ncbi.nlm.nih.gov/pubmed/32096995
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01194
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