Lipopolysaccharide Simulations are Sensitive to Phosphate Charge and Ion Parameterization
A. Rice, M. T. Rooney, A. I. Greenwood, M. Cotten, J. Weresczczynski
This study shows that LPS simulations are sensitive to phosphate charge and ion parameterization, with protonated LPS and specific cations providing better agreement with experiments.
bioRxiv · Jan 22, 2020Biophysics