Water Dynamics around T0 vs. R4 of Hemoglobin from Local Hydrophobicity Analysis

Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard +2

The local hydration around tetrameric Hb in its T${}_0$ and R${}_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (…