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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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| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2018
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| Sujets: | |
| Accès en ligne: | 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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