Differential spontaneous folding of mycolic acids from Mycobacterium tuberculosis

- Atomistic MD simulations of 3 different M. Tb. mycolic acids (MAs) are reported.
- Explicit stereochemistry is included in the modeled species.
- PCA and SOM are used for the first time with MA simulations to visualize folding.
- Keto-MAs fold more quickly and compactly than either alpha- or methoxy-MAs.
- Small changes in stereochemistry and functionality of MAs dictate macrostructure.