CHARMM All-Atom Additive Force Field for Sphingomyelin: Elucidation of Hydrogen Bonding and of Positive Curvature

The C36 CHARMM lipid force field has been extended to include sphingolipids, via a combination of high-level quantum mechanical calculations on small molecule fragments, and validation by extensive molecular dynamics simulations on N-palmitoyl and N-stearoyl sphingomyelin. NMR data on these two mole...

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Bibliografiske detaljer
Main Authors: Venable, Richard M., Sodt, Alexander J., Rogaski, Brent, Rui, Huan, Hatcher, Elizabeth, MacKerell, Alexander D., Pastor, Richard W., Klauda, Jeffery B.
Format: Artigo
Sprog:Inglês
Udgivet: The Biophysical Society 2014
Fag:
Membranes
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4119286/
https://ncbi.nlm.nih.gov/pubmed/24988348
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2014.05.034
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