An algorithm-based investigation reveals the differential dynamics of water inside protein cavity as a function of distance from its wall
Abel Xavier Francis, Mansi Chilkoti, Atul Atul, Mrinal, Sukriti Sacher, Arjun Ray
The paper develops a tool to analyze water dynamics inside protein cavities using MD simulations, showing its ability to distinguish cavity water from bulk solvent and characterize its dynamic properties.
bioRxiv · Nov 6, 2024 · PreprintBioinformatics