Mycolic acids (MAs) are found in the outer membrane of mycobacteria and are arranged in a parallel fashion normal to the cellular envelope. They are known to provide a permeability barrier, which contributes to different physiological and pathogenic features such as antimicrobial drug resistance of mycobacteria. Therefore, understanding the structural and dynamic properties of MAs are important from the biomedical perspective. Previous studies have proposed two conformational states for MAs, folded and extended, but the molecular detail of how MAs transit from one state to the other is still unknown. In our current study, folded alpha and keto MAs are constructed and parameterized. We then simulate both alpha and keto-MA monolayers at different area per lipid. Atomistic simulations of the monolayers with folded alpha and keto-MA were first carried out at high area per lipid. Then the two systems were compressed to lower area per lipid to capture the unfolding of the MA to extended conformations. From simulations performed at different area per lipid, surface tension of the lipid-water interface will be obtained and compared with the pressure-area isotherm from experimental studies to validate our models.

Computer modeling and atomistic, molecular-dynamics simulations of alpha and keto mycolic acids from <i>Mycobacterium tuberculosis</i>

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Computer modeling and atomistic, molecular-dynamics simulations of alpha and keto mycolic acids from Mycobacterium tuberculosis