Theoretical Calculations of Conformations of the Adenosine Mono, Di-, and Triphosphate Molecules

摘要

Theoretical calculations were made on conformation of the adenosine mane-, di- and tri-phosphate molecules, AMP, ADP and ATP, respectively. Calculations were done using the semi-empirical quantum mechnical extended Huckel theory. Energy was determined as a function of rotations of whole groups of atoms about P-O bonds in the phosphate groups;about the C5’-C4’ bonds;and about the glycosidic No-Cl’ bond. Minimum energies determined preferred conformations.