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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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Bibliografiske detaljer
Udgivet i:J Mol Recognit
Main Authors: Wickstrom, Lauren, Deng, Nanjie, He, Peng, Mentes, Ahmet, Nguyen, Crystal, Gilson, Michael K., Kurtzman, Tom, Gallicchio, Emilio, Levy, Ronald M.
Format: Artigo
Sprog:Inglês
Udgivet: 2015
Fag:
Online adgang: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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