| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7692384 | Chemistry and Physics of Lipids | 2014 | 8 Pages |
Abstract
- 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
Wilma Groenewald, Mark S. Baird, Jan A. Verschoor, David E. Minnikin, Anna K. Croft,