## Abstract A direct conformational clustering and mapping approach for peptide conformations based on backbone dihedral angles has been developed and applied to compare conformational sampling of Metβenkephalin using two molecular dynamics (MD) methods. Efficient clustering in dihedrals has been a
Spheroidal and torsional vibrations of nearly spherical Ar clusters calculated by molecular dynamics
β Scribed by Yasushi Ozaki; Masahiko Ichihashi; Tamotsu Kondow
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 317 KB
- Volume
- 188
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The vibrational motions of nearly spherical Ar~3, Ar30 and Ar55 clusters were studied by use of the molecular dynamics method and were analyzed in terms of the modes of a dense-sphere vibration. Breathing, quadruple spheroidal and quadruple torsional vibrations were extracted from the motion of Ar atoms in these clusters and the frequency spectra for these modes were determined. The vibrational modes were found to be well separated from one another. This mode analysis is generally applicable to the investigation of the collective vibrations of clusters, which accompany structural changes.
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