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Journal of Chemical Theory and Computation|June 16, 2025
Elucidating Protein Dynamics through the Optimal Annealing of Variational AutoencodersSubinoy Adhikari, Jagannath MondalThe Journal of Physical Chemistry. B|October 31, 2023
Machine Learning Subtle Conformational Change due to Phosphorylation in Intrinsically Disordered ProteinsSubinoy Adhikari, Jagannath MondalElife|December 18, 2024
An integrated machine learning approach delineates an entropic expansion mechanism for the binding of a small molecule to α-synucleinSneha Menon, Subinoy Adhikari, Jagannath MondalDrug Development Research|October 22, 2018
A brief appraisal of computational modeling of antimicrobial peptides' activityJagannath MondalThe Journal of Physical Chemistry. B|March 26, 2026
Integrating Molecular Dynamics and Deep Learning to Elucidate Conformational Plasticity Underlying the Reduced Activity of Glycocin FDheeraj Kumar Sarkar, Subinoy Adhikari, Avadhesha SuroliaThe Journal of Physical Chemistry. B|July 9, 2021
Mechanistic Insights on ATP's Role as a HydrotropeSusmita Sarkar, Jagannath MondalThe Journal of Chemical Physics|September 10, 2018
Assessment and optimization of collective variables for protein conformational landscape: GB1 β-hairpin as a case studyNavjeet Ahalawat, Jagannath MondalThe Journal of Chemical Physics|September 17, 2025
How good is generative diffusion model for enhanced sampling of protein conformations across scales and in all-atom resolution?Palash Bera, Jagannath MondalBiophysical Chemistry|September 4, 2024
Simulating the anti-aggregative effect of fasudil in early dimerisation process of α-synucleinSneha Menon, Jagannath MondalThe Journal of Chemical Physics|September 23, 2021
A deep autoencoder framework for discovery of metastable ensembles in biomacromoleculesSatyabrata Bandyopadhyay, Jagannath MondalPageof 14