Computational quantum chemistry for novel catalysts

Dr. Shalini Yadav receives Humboldt Fellowship

Shalini Yadav, a postdoctoral researcher at the Max-Planck-Institut für Kohlenforschung, has received the Alexander von Humboldt Fellowship to advance her computational chemistry research on enzymes.

The Alexander von Humboldt Foundation has awarded Dr. Shalini Yadav, a postdoctoral researcher at the Max-Planck-Institut für Kohlenforschung, a prestigious fellowship. As a Humboldt Fellow, she will continue her work in the Department of Molecular Theory and Spectroscopy, where she uses computational chemistry to explore how enzymes function at the atomic level.

Yadav joined the Kohlenforschung in 2023, intrigued by the research of Prof. Frank Neese and Dr. Dimitrios Pantazis. “Dimitrios and his group’s work aligned perfectly with my scientific interests. I especially enjoy computational chemistry techniques as they bring clarity to complicated biochemical systems,” she explains. “I study enzymes – biological catalysts that accelerate chemical reactions in nature – and we apply a wide range of simulation methods to understand their structural and function.” She tracks the motion of atoms and molecules during enzymatic reactions through molecular dynamics simulations. Additionally, quantum mechanical (QM) and hybrid QM/MM methods make it possible to get a deeper and electronic level information about these bio-catalysts. These fundamental insights not only enhance our understanding of nature’s catalytic strategies but could also guide the design of new, more efficient artificial enzymes or catalysts for sustainable chemical processes.

2019 she completed her Master’s degree in Chemistry at the University of Lucknow, India and earned her PhD from Shiv Nadar University in 2023. From 2014 to 2019 during her bachelor’s and Master’s degree, she held an INSPIRE Fellowship from the Department of Science and Technology (India), supporting promising young researchers in science.

The Alexander von Humboldt Foundation supports research collaboration by funding exceptional international scientists who wish to conduct research in Germany. Its fellowships are awarded to researchers with strong academic track records and innovative research ideas. The fellowship grants a two-year stay at a research institution of the fellow’s choice, making the award both a personal distinction and a recognition of excellence for the host institute.