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The Journal of Physical Chemistry. B|August 22, 2018
Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational LandscapesZahra Shamsi, Kevin J Cheng, Diwakar ShuklaThe Journal of Physical Chemistry. B|April 21, 2020
TLmutation: Predicting the Effects of Mutations Using Transfer LearningZahra Shamsi, Matthew Chan, Diwakar ShuklaAngewandte Chemie (International Ed. in English)|February 7, 2018
Universality of the Sodium Ion Binding Mechanism in Class A G-Protein-Coupled ReceptorsBalaji Selvam, Zahra Shamsi, Diwakar ShuklaScientific Reports|October 7, 2017
Enhanced unbiased sampling of protein dynamics using evolutionary coupling informationZahra Shamsi, Alexander S Moffett, Diwakar ShuklaScientific Reports|December 21, 2017
Publisher Correction: Enhanced unbiased sampling of protein dynamics using evolutionary coupling informationZahra Shamsi, Alexander S Moffett, Diwakar ShuklaMethods in Molecular Biology (Clifton, N.J.)|February 23, 2017
Application of Hidden Markov Models in Biomolecular SimulationsSaurabh Shukla, Zahra Shamsi, Alexander S Moffett, et al.The Journal of Physical Chemistry. B|September 10, 2019
Distinct Substrate Transport Mechanism Identified in Homologous Sugar TransportersKevin J Cheng, Balaji Selvam, Li-Qing Chen, et al.The Biochemical Journal|April 29, 2022
Integration of machine learning with computational structural biology of plantsJiming Chen, Diwakar ShuklaLangmuir : the ACS Journal of Surfaces and Colloids|November 1, 2006
Modeling shell formation in core-shell nanocrystals in reverse micelle systemsDiwakar Shukla, Anurag MehraElife|November 3, 2025
Characterization of binding kinetics and intracellular signaling of new psychoactive substances targeting cannabinoid receptor using transition-based reweighting methodSoumajit Dutta, Diwakar ShuklaPageof 17