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Investigating the binding affinity, molecular dynamics, and ADMET properties of curcumin-IONPs as a mucoadhesive bioavailable oral treatment for iron deficiency anemia

The results of cur-IONP docking with muc5AC and muc2 are represented in Table 2. The cur-IONPs binding affinity was − 6.015 kcal/mol and − 6.58 kcal/mol for muc...

Designed endocytosis-inducing proteins degrade targets and amplify signals

Computational design of sortilin minibinders as Sort_EndoTagsUsing a Rosetta-based binder design protocol15, 21,000 binders were generated to each of 2 sites on the sortilin....

A foundation model for clinician-centered drug repurposing

Most data used for this present study were obtained from publicly available knowledge repositories. For internal data, the Institutional Review Board at Mount Sinai,...

The genetic architecture of protein stability

Combinatorial mutagenesis library designsCombinatorial library 1Library 1 was designed using a computationally efficient greedy strategy to search for the largest number of single aa...

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