MCD Lab · Publications

Research spanning molecular simulation, machine learning, biomolecular mechanisms, and materials design.

Google Scholar ORCID

2026

13
Journal of Chemical Theory and Computation · 22 (9), 4728–4741
Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials
Soumajit Dutta, Cunzhi Zhang, Gustavo Perez Lemus, Juan J. de Pablo, Francois Gygi, Giulia Galli, and Andrew L. Ferguson
12
Journal of Biological Chemistry · 302 (6)
Dynamic mechanism for subtype selectivity of endocannabinoids
Soumajit Dutta, Lawrence Zhao, and Diwakar Shukla

11
eLife · 13, RP98798
Characterization of binding kinetics and intracellular signaling of new psychoactive substances targeting cannabinoid receptor using transition-based reweighting method
Soumajit Dutta and Diwakar Shukla
10
ChemRxiv · 2025 (0730)
Influence of thermal processing and doping concentration on phase behaviour of a lithium-transporting organic ionic plastic crystal
Nicholas Boynton, Leah Hess, Soumajit Dutta, Camille Kuwana, Priyadarshini Mirmira, Gabrielle Solymosy, Alexander Filatov, Trevor Hagan, Sophia Bartridge, Aiden Rambo, Jenna Dibeh, Stephanie Vivod, Asem Abdulahad, Chibueze Amanchukwu, Andrew Ferguson, Stuart Rowan, and Shrayesh Patel

09
Biophysical Journal · 122 (7), 1400–1413
Activation mechanism of the human Smoothened receptor
Prateek D. Bansal, Soumajit Dutta, and Diwakar Shukla
08
Communications Biology · 6 (1), 485
Distinct activation mechanisms regulate subtype selectivity of cannabinoid receptors
Soumajit Dutta and Diwakar Shukla
07
Physical Chemistry Chemical Physics · 25 (8), 6253–6262
Reconciling membrane protein simulations with experimental DEER spectroscopy data
Shriyaa Mittal, Soumajit Dutta, and Diwakar Shukla

06
Nature Chemical Biology · 18 (3), 342–351
Engineered ACE2 decoy mitigates lung injury and death induced by SARS-CoV-2 variants
Lianghui Zhang, Soumajit Dutta, Shiqin Xiong, Matthew Chan, Kui K. Chan, Timothy M. Fan, Keith L. Bailey, Matthew Lindeblad, Laura M. Cooper, Lijun Rong, Anthony F. Gugliuzza, Diwakar Shukla, Erik Procko, Jalees Rehman, and Asrar B. Malik
05
Journal of Biological Chemistry · 298 (4)
Mechanistic origin of partial agonism of tetrahydrocannabinol for cannabinoid receptors
Soumajit Dutta, Balaji Selvam, Aditi Das, and Diwakar Shukla
04
ACS Chemical Neuroscience · 13 (3), 379–389
Distinct binding mechanisms for allosteric sodium ion in cannabinoid receptors
Soumajit Dutta, Balaji Selvam, and Diwakar Shukla

03
Nature Communications · 12 (1), 459
Degradation of complex arabinoxylans by human colonic Bacteroidetes
Gabriel V. Pereira, Ahmed M. Abdel-Hamid, Soumajit Dutta, Corina N. D’Alessandro-Gabazza, Daniel Wefers, Jacob A. Farris, Shiv Bajaj, Zdzislaw Wawrzak, Haruyuki Atomi, Roderick I. Mackie, Esteban C. Gabazza, Diwakar Shukla, Nicole M. Koropatkin, and Isaac Cann
02
Biotechnology and Bioengineering · 118 (1), 238–252
A detailed model and Monte Carlo simulation for predicting DIP genome length distribution in baculovirus infection of insect cells
Ashok Das, Soumajit Dutta, Moumita Sen, Abha Saxena, Jitendra Kumar, Lopamudra Giri, David W. Murhammer, and Jayanta Chakraborty

01
Scientific Reports · 9 (1), 5202
Crystallization of gas-selective nanoporous graphene by competitive etching and growth: a modeling study
Soumajit Dutta, Mohammad Tohidi Vahdat, Mojtaba Rezaei, and Kumar Varoon Agrawal