| Enhanced Sampling with Machine Learning S Mehdi, Z Smith, L Herron, Z Zou, P Tiwary Annual Review of Physical Chemistry 75, 2024 | 60* | 2024 |
| 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 | 53 | 2022 |
| Thermodynamics-inspired explanations of artificial intelligence S Mehdi, P Tiwary Nature Communications 15 (1), 7859, 2024 | 18* | 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 | 17 | 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 128 (4), 1012-1021, 2024 | 9* | 2024 |
| 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 | 7 | 2022 |
| Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive information bottleneck and Bias Exchange Metadynamics ND Pomarici, S Mehdi, PK Quoika, S Lee, JR Loeffler, KR Liedl, P Tiwary, ... bioRxiv, 2023.07. 24.550401, 2023 | 3 | 2023 |
| PLUMED Tutorials: a collaborative, community-driven learning ecosystem GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, ... arXiv preprint arXiv:2412.03595, 2024 | 2 | 2024 |
| 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 | 1 | 2024 |
| Machine learning-augmented molecular dynamics simulations (MD) reveal insights into the disconnect between affinity and activation of ZTP riboswitch ligands CR Fullenkamp, S Mehdi, CP Jones, L Tenney, P Pichling, P Prestwood, ... bioRxiv, 2024.09. 13.612887, 2024 | 1 | 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 ParkEmail verificata su umd.edu