Abstract
The conformations of carnitine and acetylcarnitine by EHT and CNDO/2 molecular orbital calculations show that carnitine has two low energy conformers. One of these is an extended conformer corresponding to a charge separated species, while the other is a folded conformer having a charged onium head and carboxylate anion in close proximity forming an internal ionic bond. These results suggest that the folded conformation is responsible for the active transport of acetyl- and acyl-carnitine by enzymes which transfer acyl groups into the mitochondria for subsequent fatty acid oxidation.
Original language | English (US) |
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Pages (from-to) | 559-572 |
Number of pages | 14 |
Journal | Journal of Theoretical Biology |
Volume | 82 |
Issue number | 4 |
DOIs | |
State | Published - Feb 21 1980 |
ASJC Scopus subject areas
- Statistics and Probability
- Modeling and Simulation
- General Biochemistry, Genetics and Molecular Biology
- General Immunology and Microbiology
- General Agricultural and Biological Sciences
- Applied Mathematics