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ACS Applied Bio Materials|August 3, 2023
The Experimentalist's Guide to Machine Learning for Small Molecule DesignSarah E Lindley, Yiyang Lu, Diwakar ShuklaBiorxiv : the Preprint Server for Biology|July 17, 2026
Variational Autoencoder-enabled High-throughput Drug Screening for HIV Latency Modulators predicted through Noise in Gene ExpressionYiyang Lu, Jesse Horne, Xuenan Mi, 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 ShuklaBiorxiv : the Preprint Server for Biology|October 24, 2023
Characterization of binding kinetics and intracellular signaling of new psychoactive substances targeting cannabinoid receptor using transition-based reweighting methodSoumajit Dutta, Diwakar ShuklaIndustrial & Engineering Chemistry Research|September 2, 2022
Recent Advances in Machine Learning Variant Effect Prediction Tools for Protein EngineeringJesse Horne, Diwakar ShuklaBiophysical Journal|February 17, 2023
Effect of histidine covalent modification on strigolactone receptor activation and selectivityJiming Chen, Diwakar ShuklaBiorxiv : the Preprint Server for Biology|January 16, 2026
All roads lead to Rome: Emergence of Mechanistic Divergence Shapes Activation of Class B1 G-Protein Coupled ReceptorsPrateek Bansal, Diwakar ShuklaThe Journal of Physical Chemistry. B|April 15, 2020
FingerprintContacts: Predicting Alternative Conformations of Proteins from CoevolutionJiangyan Feng, Diwakar ShuklaPageof 18