Unusual Conformational-Determining Interactions in Oxymethylpyridines: An Ab Initio Study and an Improved Method for Refining Molecular Mechanics Parameters.
Per-Ola NorrbyKenneth WärnmarkBjörn ÂkermarkChristina MobergPublished in: J. Comput. Chem. (1995)
Keyphrases
- objective function
- preprocessing
- study proposes
- dynamic programming
- detection method
- pairwise
- significant improvement
- experimental evaluation
- synthetic data
- parameter estimation
- support vector machine svm
- linear model
- segmentation method
- experimental study
- clustering method
- em algorithm
- cost function
- three dimensional
- decision trees
- expectation maximization
- high accuracy
- computational cost
- sensitivity analysis
- simulation study
- parameter space
- parameter values
- maximum likelihood estimation