Interactions between molecules govern the structure of liquids, molecular solids, and biomolecules, and they dictate how drugs bind to proteins.  However, the fundamentals of how molecules interact are hard to extract from experiments on such complex chemical environments.  This talk will describe how computational quantum chemistry can provide deeper insight into drug binding, solute-solute interactions in solvent, and the lattice energies of molecular solids.  In addition, the speaker’s contributions to educational outreach in computationa

Given that carboxylic acid derivatives and alcohols are abundant in a wide range of building blocks and complex molecules, catalytic diversification of these functional groups is highly sought-after.  To this end, recently employing a deoxygenative approach for modifying these oxygenated species has gained momentum.  However, to date, asymmetric variants of these methods have been underdeveloped and often require precious metal catalysts.  This presentation will include our efforts addressing these challenges.  The Kim Group at C

Cellular processes depend on the coordinated function of all proteoforms—the distinct molecular forms of a protein that arise from mechanisms such as alternative splicing and post-translational modifications. Different proteoforms can have distinct free energy landscapes that may alter their structures, motions, and interactions with other proteins. As a result, changes in proteoforms can alter cellular regulation and lead to dysfunctions associated with diseases such as cancer.

Low-dimensional quantum materials are under considerable investigation for exploiting their unique properties within functional devices. While these materials have been extensively studied for their properties and applications, notable gaps in terms of their thermal stability and behavior remain, particularly with respect to typical device fabrication temperatures.

Lead halide perovskite nanocrystal (PNC) materials have garnered much attention lately because of their fascinating optical and optoelectronic characteristics. These characteristics make them excellent candidates for photovoltaic applications with high power conversion efficiencies for solar cell applications. However, degradation during thermal treatment and poor stability against moisture and UV light are common problems for PNCs.

N-linked glycosylation is an important post translational modification, and the changes in N-glycan patterns are known to be associated with various human diseases. The study of N-glycans is crucial for the safety and efficacy of biotherapeutics. Tandem mass spectrometry (MS/MS) is a popular method in glycomics where glycans are identified via their mass to charge (m/z) and fragment ions. However, glycans exist as isomers arising from linkage, anomeric, and stereochemical differences.