Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water.
Halvor S. HansenPhilippe H. HünenbergerPublished in: J. Comput. Chem. (2010)
Keyphrases
- pairwise
- significant improvement
- preprocessing
- detection method
- cost function
- high precision
- synthetic data
- computational complexity
- parameter space
- support vector machine
- high accuracy
- experimental evaluation
- energy function
- sampling algorithm
- segmentation method
- calculation method
- data sets
- detection algorithm
- segmentation algorithm
- edge detection
- classification accuracy
- computational cost
- objective function