期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 10, 期 13, 页码 3139-3143出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200400300
关键词
combinatorial chemistry; computer simulations; host-guest systems; templated synthesis; thermodynamics
We present a versatile computer model of diverse dynamic combinatorial libraries, and examine how molecular recognition between library members and a template can be used to amplify the best binders. The correlation between host-guest binding and amplification was examined for a set of 50 libraries with > 300 components each over a wide range of template and building block concentrations. Depending on these concentrations correlations vary from poor (when using a large excess of template) to good (for very dilute libraries and/or substoichiometric template concentrations), highlighting the need to choose the experimental conditions for dynamic combinatorial libraries thoughtfully.
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