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Normal Modes for Specific Motions of Macromolecules: Application to the Hinge-Bending Mode of Lysozyme

✍ Scribed by Bernard Brooks and Martin Karplus


Book ID
123632006
Publisher
National Academy of Sciences
Year
1985
Tongue
English
Weight
882 KB
Volume
82
Category
Article
ISSN
0027-8424

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A method for the calculation of normal-m
✍ Robert F. Hout Jr; Beverly A. Levi; Warren J. Hehre πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 515 KB

A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belo