Esther Heid

Massachusetts Institute of Technology

Postdoctoral Associate



Esther Heid is working on the computer-aided design of multi-enzme networks.

She received her Bachelor’s (2014) and Master’s degree (2016) in Chemistry from the University of Vienna, Austria, as well as a doctoral degree in Chemistry, with focus on Theoretical Chemistry, in 2019. Within her PhD program she visited the London Imperial College, as well as the University of Maryland Baltimore for short term research trips.

In her thesis, she investigated how computer simulation can be utilized to study solvation dynamics and other solvent effects in bulk phase and close to biomolecules such as saccharides or proteins. Her expertise comprises molecular dynamics simulations, quantum mechanical calculations, machine learning, method development and the automation of work flows.

In 2020 she joined the Green Research group, holding an Erwin-Schroedinger Postdoctoral Fellowship from the Austrian Science Fund, which enables her to conduct research on the development of a computer-aided tool for finding novel multi-enzyme networks which yield a specified target molecule. The project utilizes recent developments in biocatalysis, retrosynthesis and cheminformatics, and aims toward a more efficient, selective and environmentally favorable synthesis of compounds through the inclusion of biocatalytic transformations. She furthermore works on developing new machine learning methods for molecular and reaction property predictions.

Visit LinkedIn, Google Scholar or Github to connect or learn more.