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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Gepubliceerd in:J Chem Theory Comput
Hoofdauteurs: Khan, Hanif M., Souza, Paulo C. T., Thallmair, Sebastian, Barnoud, Jonathan, de Vries, Alex H., Marrink, Siewert J., Reuter, Nathalie
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: American Chemical Society 2020
Online toegang: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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