Biophysical journal
Predicting Water at the Protein Interface in Cryo-EM Structures from MD-Excess Chemical Potential.
Qinfang Sun, Sriram Aiyer, Avik Biswas, Allan Haldane, Sompriya Chatterjee, Nobuyuki Matubayasi, Dmitry Lyumkis, Ronald M Levy
Published: 202610.1016/j.bpj.2026.01.043
Abstract
Predicting the positions of water molecules at the protein interface remains a formidable challenge in structural biology, fueling active research in this field. Here, we present a novel approach based on molecular dynamics (MD) simulations that util…
Preview only. Read the full abstract at the source