Mohd Athar

Mapping Functional Transitions across Protein Homologues from a Single Simulation: Application of gEDES-HM to Adenylate Kinases

Proteins fluctuate across different conformational states, which constitute a dynamic ensemble that regulates their interaction networks and functions. Predicting the conformational landscape remains a computational challenge, and even more difficult is capturing the link between state distributions and specific func...

Computer Simulations of Multidrug Efflux Pumps of the Resistance-Nodulation-Cell Division Superfamily.

Predicting Biomolecular Interactions in the Next Decade: Physics-Based Methods Meet AI-Driven Approaches.

It is argued that, since physics-based simulations and machine learning provide complementary approximations to the underlying probability distribution associated with biomolecular recognition events, and they excel respectively in consistency with free-energy landscapes and state populations and in predictive accuracy...