Study of conformations of the adenosine phosphates. I: Adenosine monophosphate (AMP)
Copyright policy )Study of conformations of the adenosine phosphates. I: Adenosine monophosphate (AMP)
Abstract Theoretical studies of the AMP molecule are made in a free and isolated environment with extended Mickel theory (EHT) using the experimentally observed bond lengths and angles, and the experimentally observed torsion angles as a starting conformation. Four torsional degrees of freedom were assumed and all AMP atoms were included in the calculations. Results show that the AMP structure corresponds to an EHT minimum energy configuration when the molecule is isolated from the crystal atoms. This is in contrast with results reported for ATP in the succeeding paper and is attributed to the fact that AMP is crystallized as a free acid. A global minimum, corresponding to a more open structure, is calculated to be more stable than the crystalline form and is lower in energy by 0·05 eV.
- Los Alamos National Laboratory United States
Models, Chemical, Molecular Conformation, Adenosine Monophosphate
Models, Chemical, Molecular Conformation, Adenosine Monophosphate
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