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Cation-π interactions between methylated ammonium groups and tryptophan in the CHARMM36 additive force field

Cation-π interactions between tryptophan and choline or trimethylated lysines are vital for many biological processes. The performance of the additive CHARMM36 force field against target quantum mechanical data is shown to reproduces QM equilibrium geometries but required modified Lennard-Jones pote...

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書目詳細資料
發表在:J Chem Theory Comput
Main Authors: Khan, Hanif M., MacKerell, Alexander D., Reuter, Nathalie
格式: Artigo
語言:Inglês
出版: 2018
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC6467778/
https://ncbi.nlm.nih.gov/pubmed/30562013
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00839
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