Amide-I excitations in molecular-mechanics models ofαhelix structures
- 1 March 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 39 (6) , 3130-3134
- https://doi.org/10.1103/physreva.39.3130
Abstract
A three-dimensional model of an α helix is built applying a molecular-mechanics approach. The potential-energy function describing the system is based on empirical data and implemented in the molecular-dynamics computer program c h a r m m. The time evolution of amide-I vibrations has been examined numerically. In order to examine the coupling mechanism of an amide-I oscillator to other amide-I oscillators along the backbone as well as along the so-called spines, a simple analytical model has been set up. From this model the coupling along the backbone is estimated to be more than 50% stronger than the coupling along the spines.Keywords
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