Research + Discoveries

  • Yang Lab Describing Correlation with Fractional-spin Correction in DFT

    The static correlation error inherent in commonly used density functional approximations (DFAs) has seriously hindered the application of density functional theory (DFT) to strongly correlated systems. Here, an effective fractional-spin correction against the important issue of static/strong correlation in DFT is developed.

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  • Hargrove Lab Searches for Small Molecules that Selectively Engage Binding Pockets of RNA

    While the majority of small molecule chemical probes and drugs to date modulate the action of proteins, the Hargrove Lab is searching for small molecules that selectively engage binding pockets of RNA. In their most recent work, the group discovered the first ligands for the triple helix structure of an oncogenic long non-coding RNA MALAT1. The synthesis, evaluation and computational analysis of these novel small molecules revealed trends between small molecule shapes and their binding behavior.

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  • Malcolmson Lab Illustrates Enantioselective Hydroamination of Internal Dienes

    The enantioselective and intermolecular addition of nucleophiles to internal olefins is a challenging process due to the typically low reactivity of these substrates. Hydroaminations of 1,4-disubstituted dienes present further challenges as several product regioisomers may be obtained and reactions tend to be reversible, leading to erosion of enantiopurity of products over time. The Malcolmson lab has now demonstrated that Pd–PHOX catalysts facilitate the regio- and enantioselective hydroamination of internal dienes with aliphatic amines and anilines.

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  • Hargrove Lab Hopes to Expedite the Discovery of RNA-targeted Ligands

    Non-coding RNAs have been identified that are essential for cellular regulation and that are misregulated in disease; however, the development of tools to study these RNAs has been challenging.

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  • Franz Lab Combating Prostate Cancer One Metal at a Time

    GGTDTC, a copper prochelator of dithiocarbamate was developed to release dithiocarbamate (DTC) in cancer expressing gamma-glutamyl transferase enzyme. Upon release DTC is free to bind to Cu to form toxic Cu(DTC)2 . GGTDTC was found to selectively release diethyldithiocarbamate only in prostate cancer cells with measurable gamma-glutamyl transferase activity.  These findings underscore a new strategy to leverage the amplified copper metabolism of prostate cancer by conditional activation of a metal‐binding pharmacophore.

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