Journal ArticleJournal of Physical Chemistry B · October 28, 2004
The binding site of ochratoxin A (OTA) within domain 2A of human serum albumin (HSA) is examined by theoretical simulations and site-directed mutagenesis experiments. The calculated binding constant, based on docking experiments and theoretical affinity co ...
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Journal ArticleThe Journal of organic chemistry · February 1998
Five guest molecules, isomenthone, pulegone, 1-fluoro-1-phenylethane, 1-phenylethanol, and 2-methylbutanoic acid, binding to permethyl-beta-cyclodextrin, a chiral host molecule, have been simulated by molecular dynamics techniques. From the simulations we ...
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