Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
András PerczelÖdön FarkasImre JákliIgor A. TopolImre G. CsizmadiaPublished in: J. Comput. Chem. (2003)
Keyphrases
- data sets
- prior knowledge
- low level
- historical data
- probability distribution
- small number
- input data
- data acquisition
- experimental data
- data points
- probabilistic model
- high level
- image data
- database
- accurate models
- data analysis
- empirical data
- predictive features
- surface meshes
- pre computed
- computational models
- statistical methods
- user defined
- data processing
- feature set
- d objects