| Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through State Predictive Information Bottleneck S Mehdi, D Wang, S Pant, P Tiwary Journal of Chemical Theory and Computation 18 (5), 3231-3238, 2022 | 30 | 2022 |
| Enhanced Sampling with Machine Learning S Mehdi, Z Smith, L Herron, Z Zou, P Tiwary Annual Review of Physical Chemistry 75, 2024 | 13* | 2024 |
| Quantifying Energetic and Entropic Pathways in Molecular Systems ER Beyerle, S Mehdi, P Tiwary The Journal of Physical Chemistry B 126 (21), 3950-3960, 2022 | 10 | 2022 |
| Thermodynamics of Interpretation S Mehdi, P Tiwary arXiv preprint arXiv:2206.13475, 2022 | 9 | 2022 |
| Molecular recognition of methylated amino acids and peptides by Pillar [6] MaxQ D King, CR Wilson, L Herron, CL Deng, S Mehdi, P Tiwary, F Hof, L Isaacs Organic & Biomolecular Chemistry 20 (37), 7429-7438, 2022 | 5 | 2022 |
| Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution? R Wang, S Mehdi, Z Zou, P Tiwary The Journal of Physical Chemistry B, 2024 | 2* | 2024 |
| Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive Information Bottleneck and Bias Exchange Metadynamics N Pomarici, S Mehdi, P Quoika, S Lee, JR Loeffler, K Liedl, P Tiwary, ... bioRxiv, 2023.07. 24.550401, 2023 | 1 | 2023 |
| Insights into the discrepancy between affinity and activation in F. ulcerans ZTP riboswitch activators through structure-informed design and machine learning-augmented … S Mehdi, CR Fullenkamp, CP Jones, P Tiwary, JS Schneekloth Biophysical Journal 123 (3), 454a, 2024 | | 2024 |
| Probing Mechanical and Thermodynamic Properties of Vibrio cholerae ToxT Binding to DNA by Molecular Dynamics Simulations M Shams, A Hanke, R Touhami, A Touhami Biophysical Journal 120 (3), 176a, 2021 | | 2021 |
| Exploring Mechanical Properties and Configurational Energetics of Toxbox Using Molecular Dynamics Simulation S Mehdi The University of Texas Rio Grande Valley, 2020 | | 2020 |
Pratyush TiwaryMillard and Lee Alexander Professor in Chemical Physics, University of Maryland, College ParkVerified email at umd.edu
