Relationship between conformation and geometry as evidenced by molecular dynamics simulation of Cα,α-dialkylated glycines
✍ Scribed by Maurizio Cirilli; Vincenza Maria Coiro; Alfredo Di Nola; Fernando Mazza
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1998
- Tongue
- English
- Weight
- 104 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0006-3525
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✦ Synopsis
The relationship between the local backbone conformation and bond angles at C a of symmetrically substituted C a,a -dialkylated glycines (C a,a -dimethylglycine or a-aminoisobutyric acid, Aib; C a,a -diethylglycine, Deg; C a,a -di-n-propylglycine, Dpg) has been investigated by molecular dynamics (MD) simulation adopting flat bottom harmonic potentials, instead of the usual harmonic restraints, for the C a bond angles. The MD simulations show that the C a bond angles are related to the local backbone conformation, irrespectively of the side-chain length of Aib, Deg, and Dpg residues. Moreover, the N-C a -C (t) angle is the most sensitive conformational parameter and, in the folded form, is always larger and more flexible than in the extended one.