Ms. Vaishali Thakkur is a Ph.D. scholar at Indian Institute of Technology Kanpur (IITK), Uttar Pradesh. Her research focuses on modelling enzymatic reactions using density functional based on the quantum mechanics/molecular mechanics (QM/MM) technique. As a part of her doctoral thesis, she works with the QM/MM method, along with various enhanced sampling techniques, to study the underlying mechanism for antibiotic resistance. She is also interested in identifying and addressing the bottleneck in these calculations to make them more efficient. Apart from science, she enjoys spending her time learning new languages and playing with her color palette.
Prior to joining IITK as a research scholar, she completed her bachelor’s and master’s in Chemistry from Delhi University and Indian Institute of Technology Delhi (IITD), respectively. She has been a recipient of the merit cum means scholarship for her performance at IITD. She also has a year-long experience of working as an online educator and content reviewer at Chegg India Pvt. Ltd.
During her Fulbright-Nehru Fellowship, she will work with experts to understand and implement a new electrostatic embedding scheme in the existing QM/MM framework. The aim is to develop a model that is accurate and affordable at the same time. The introduction of such a method would be beneficial for people modelling reactions in complex biological systems, where the computation of these electrostatic interactions proves to be time consuming.