Parameterization of an effective potential for protein–ligand binding from host–guest affinity data

Force field accuracy is still one of the “stalemates” in biomolecular modeling. Model systems with high quality experimental data are valuable instruments for the validation and improvement of effective potentials. With respect to protein–ligand binding, organic host–guest complexes have long served...

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Bibliografiska uppgifter
I publikationen:J Mol Recognit
Huvudupphovsmän: Wickstrom, Lauren, Deng, Nanjie, He, Peng, Mentes, Ahmet, Nguyen, Crystal, Gilson, Michael K., Kurtzman, Tom, Gallicchio, Emilio, Levy, Ronald M.
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2015
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Article
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC4715590/
https://ncbi.nlm.nih.gov/pubmed/26256816
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jmr.2489
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