Debabrata Pramanik

Molecular Rewiring and Compensatory Mechanisms Sustain DNA Recognition in the Mutant ZTA Transcription Factor: Insights from Molecular Dynamics Simulations

Abstract Protein–DNA complexes are stabilized by various interactions through an interaction network between protein and DNA. Any change in the system─whether through mutations in protein/DNA, external factors, or protein conformational transitions─can alter the interaction netwo...

Thermodynamics and Unbinding Kinetics of A22 at Multiple Actin-Binding Sites Revealed by Enhanced Sampling Simulations

Abstract The cytoskeletal protein plays a major role in various cellular processes. Understanding the interactions of small molecules with cytoskeletal protein therefore might help in the development of therapeutics. Employing combined molecular docking, all-atom molecular dynami...