Google Scholar
Mehdi, S., & Tiwary, P. (2024). Thermodynamics-inspired explanations of artificial intelligence. Nature Communications, 15(1), 7859.
Fullenkamp, C. R., Mehdi, S., Jones, C. P., Tenney, L., Pichling, P., Prestwood, P. R., ... & Schneekloth, J. S. (2025). Machine Learning‐Augmented Molecular Dynamics Simulations (MD) Reveal Insights Into the Disconnect Between Affinity and Activation of ZTP Riboswitch Ligands. Angewandte Chemie International Edition, 64(31), e202505971.
Wang, R., Mehdi, S., Zou, Z., & Tiwary, P. (2024). Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution? The Journal of Physical Chemistry B, 128(4), 1012-1021.
Mehdi, S., Smith, Z., Herron, L., Zou, Z., & Tiwary, P. (2024). Enhanced Sampling with Machine Learning. Annual Review of Physical Chemistry, 75.
Mehdi, S., Pomarici, N. D., Quoika, P. K., Lee, S., Loeffler, J. R., Liedl, K. R., ... & Fernández-Quintero, M. L. (2023). Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive information bottleneck and Bias Exchange Metadynamics. bioRxiv, 2023-07.
King, D., Wilson, C. R., Herron, L., Deng, C. L., Mehdi, S., Tiwary, P., ... & Isaacs, L. (2022). Molecular recognition of methylated amino acids and peptides by Pillar [6] MaxQ. Organic & Biomolecular Chemistry, 20(37), 7429-7438.
Beyerle, E., Mehdi, S., Tiwary, P. Quantifying Energetic and Entropic Pathways in Molecular Systems. JPC B (2022).
Mehdi, S., Wang, D., Pant, S., & Tiwary, P. (2021). Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through State Predictive Information Bottleneck. JCTC (2022).
Mehdi, S. (2020). Exploring Mechanical Properties and Configurational Energetics of Toxbox Using Molecular Dynamics Simulation (Master's dissertation, The University of Texas Rio Grande Valley). The University of Texas Rio Grande Valley, 2020.