Molecular Dynamics Study of Peptides in Implicit Water: Ab Initio Folding of β-Hairpin, β-Sheet, and ββα-motif
✍ Scribed by Jang, Soonmin; Shin, Seokmin; Pak, Youngshang
- Book ID
- 126330725
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 60 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
## Abstract The structural properties of a 10‐residue and a 15‐residue peptide in aqueous solution were investigated by molecular dynamics simulation. The two designed peptides, SYINSDGTWT and SESYINSDGTWTVTE, had been studied previously by NMR at 278 K and the resulting model structures were class
## Abstract A naturally occurring β‐hairpin peptide (PDB ID 1UAO) was used as a model to study the backbone oxidation of a protein with __ab initio__ calculation at the B3LYB/6‐31G(d) without any constraints. The ^α^CH bond dissociation energy of three different glycyl radicals located at differen