User Portlet
Madeleine Sutherland is a WSS 2018 alum and completed her PhD in physical chemistry at MIT in 2022. At MIT, she worked in the Hong Group in Francis Bitter Magnet Lab using solid-state NMR to probe the intermolecular interactions involved in the fusion and fission processes of biomembranes. Afterwards, she worked as a Wolfram Language scientific software developer at Emerald Cloud Lab, contributing to the safe execution of separations chemistry and the representation of the CMU Cloud Lab in software.
Her main academic interests involve studying molecular recognition in the context of protein-ligand and protein-protein interactions; her chosen methodology involves an active conversation between experiment and computation. She helped develop a workflow to take a Structure-Activity Relationship dataset for a drug and for each analog run conformer driving followed by Density Functional Theory geometry optimization and property calculations, then analyze the data in Mathematica to discover which properties are predictive of activity. She also creates diverse geometry-optimized conformers of strategic drug libraries for fun, and she has a particular fondness for semi-empirical Hamiltonians for some reason.
She’s also interested in novel methods for biophysical characterization of biological complexation events, and the notion of a “bioactive conformer” of a ligand. On the programming side, she’s interested in implementing molecular 3D structure similarity scoring in Mathematica to aid computational chemistry. She's learning C++ because she wants to build more robust, accessible, and open computational chemistry engines.