5/19/2023 Molly Fried
The American Chemistry Society’s computers in chemistry division focuses on the latest innovations in theoretical chemistry to the experimental, physical, and biological sciences. Their goal is to promote the use of computers in chemical research and education.
Written by Molly Fried
The American Chemistry Society’s computers in chemistry division focuses on the latest innovations in theoretical chemistry to the experimental, physical, and biological sciences. Their goal is to promote the use of computers in chemical research and education.
Soumajit Dutta, winner of Graduate student excellence award from the American Chemical Society the division for Computers in Chemistry
Soumajit Dutta, a graduate student in the Shukla group, is the winner of the Chemical Computing Group Research Excellence student travel award from the Computers in Chemistry division. He was awarded this spring with the ability to attend the Fall 2023 ACS National Meeting and present his research.
His Ph.D. work focuses on selective drug discovery for cannabinoid receptors using physics-based (MD simulation) and data-driven (Machine learning) computational approaches. Cannabinoid receptors are crucial drug targets for both physiological (pain and inflammation) and psychological disorders. However, current molecules designed to target them have psychological side effects due to lack of selectivity and overstimulation.
His research proposes that selective partial agonists could serve as effective therapeutics. During his Ph.D. studies, he utilized atomistic MD simulation to understand the criteria for selectivity and partial agonism in cannabinoid receptors. These mechanistic insights assist him in screening molecules from the existing database using data-driven approaches to design effective drugs, which will be further tested experimentally.
“This award will allow me to expand my professional network and gain insights into the work of other leading researchers in computational chemistry,” said Dutta.
Dutta has had several publications throughout his years as a graduate student, and has been set apart with fellowships such as the Mavis Future Faculty Fellow and the Drickamer Fellowship, as well as awards such as the SCS Teaching Award and the Graduate College Conference Travel Award.
Dutta’s goals for the future are to further his academic career as a faculty member, specifically in computational chemistry. He wants to solve problems in the field and focus on developing new data-driven and physics-based methods to facilitate drug discovery.
“Soumajit is among the best graduate students in our program and has shown excellence in research, teaching and outreach activities. It is a well deserved recognition of his efforts as a graduate student,” said Prof. Shukla, associate professor in Chemical and Biomolecular Engineering.
Anh Nguyen, winner of ACS COMP Undergraduate Poster Award for spring 2023
Anh Nguyen won the American Chemistry Society division of Computers in Chemistry Undergraduate Poster Award during the Spring 2023 National, which met in Indianapolis, Indiana.
“Receiving this award allowed me to realize the potential impacts of my study on the computational chemistry community,” said Nguyen.
Nguyen had the opportunity to begin undergraduate research early in her undergraduate studies. For her current project, she worked with Austin Weigle, a graduate student in the Shukla group.
Nguyen said that “these experiences allowed me to gain invaluable research techniques and scientific understanding crucial for my development as a scientist.”
“It is rare for undergraduate students to lead their own research projects and Anh has not only led the project but also demonstrated research excellence. She has the potential to be an excellent graduate student and research leader in future," said Shukla, who is Anh’s undergraduate research advisor.
For this project, Nguyen received the 2022 Beckman Institute Undergraduate Fellowship and Summer 2022 Preble Research Award from the LAS Honors Program.
Nguyen has worked on her project for over a year. Her project seeks to improve molecular dynamics simulations involving protein-lipid interactions. Molecular dynamics models of membrane proteins often incorporate just one or very few lipid species in the bilayer membrane construction, while natural membranes are highly diverse and complex. Nguyen’s work helps illustrate the impact of embedding a membrane protein in non-native, homogeneous lipid bilayers compared to a complex, heterogeneous bilayer on protein functions.
“This project allowed me to find my interest in computation applied to science,” said Nguyen.
Nguyen will continue her work on this research by publishing the study, which she looks forward to. This fall, Nguyen will pursue computational research in the Chemical Engineering and Computational Science and Engineering PhD program at MIT.