Relative Affinities of Protein-Cholesterol Interactions from Equilibrium Molecular Dynamics Simulations
T. B. Ansell, L. Curran, M. R. Horrell, T. Pipatpolkai, S. C. Letham, W. Song, C. Siebold, P. J. Stansfeld, M. S. P. Sansom, R. A. Corey
This study develops a method to determine protein-lipid binding affinities from MD simulations and validates it against experimental and computational methods.
bioRxiv · Jun 2, 2021Biophysics