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The Journal of Physical Chemistry Letters|December 26, 2025
Multisubstrate Allostery with a Single Helical Switch in Cytochrome P450camMohammad Sahil, Jagannath MondalBiophysical Journal|February 2, 2023
Long-time-step molecular dynamics can retard simulation of protein-ligand recognition processMohammad Sahil, Susmita Sarkar, Jagannath MondalJournal of Chemical Theory and Computation|April 17, 2023
Resolving Protein Conformational Plasticity and Substrate Binding via Machine LearningNavjeet Ahalawat, Mohammad Sahil, Jagannath MondalJournal of Chemical Theory and Computation|February 13, 2026
Machine Learning and Computer Simulation Disentangle the Fuzzy Inhibitor Binding by Hsp90Mohammad Sahil, Jaya Krishna Koneru, Jagannath MondalJournal of the American Chemical Society|October 23, 2023
3site Multisubstrate-Bound State of Cytochrome P450camMohammad Sahil, Tejender Singh, Soumya Ghosh, et al.Chembiochem : a European Journal of Chemical Biology|March 11, 2025
A Cryptic Loop that Modulates Protein-Protein Interaction: Implications in PfAMA1-PfRON2 Late-stage Binding EventSuman Sinha, Anamika Biswas, Mohammad Sahil, et al.JACS Au|October 27, 2023
Identifying Selectivity Filters in Protein Biosensor for Ligand ScreeningMohammad Sahil, Jayanti Singh, Subhankar Sahu, et al.The Journal of Biological Chemistry|August 21, 2022
Phenol sensing in nature is modulated via a conformational switch governed by dynamic allosteryJayanti Singh, Mohammad Sahil, Shamayeeta Ray, et al.Drug Development Research|October 22, 2018
A brief appraisal of computational modeling of antimicrobial peptides' activityJagannath MondalThe Journal of Physical Chemistry. B|July 9, 2021
Mechanistic Insights on ATP's Role as a HydrotropeSusmita Sarkar, Jagannath MondalPageof 14