Probing the biophysical properties of the complex lipids that form the cell envelope of Mycobacterium tuberculosis is experimentally challenging, and, at the same time, the accuracy of molecular dynamics simulations is hindered by a lack of dedicated force fields. Here, the authors develop all-atom Bacteria Lipid Force Fields (BLipidFF) for a series of representative membrane lipids, and show that they are able to capture membrane properties that are poorly described by general force fields, including the rigidity and diffusion rate of α-mycolic acid bilayers.
- Kuan Liang
- Lydia Mathew
- Mojie Duan