Ab Initio charge distributions for amino acid dipeptides are derived utilizing two medium-sized basis sets. Peptide charges differ in two ways from those of existing force fields: the magnitude of the peptide dipole and the dependency on the residue type. The merging of charge distributions of side
A charge analysis derived from an atomic multipole expansion
β Scribed by Marcel Swart; Piet Th. van Duijnen; Jaap G. Snijders
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 205 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0192-8651
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