Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory.
Alain St.-AmantWendy D. CornellPeter A. KollmanThomas A. HalgrenPublished in: J. Comput. Chem. (1995)
Keyphrases
- density function
- molecular structure
- molecular structures
- chemical reactions
- molecular interactions
- virtual screening
- probability density function
- mean shift
- density estimation
- hiv protease
- three dimensional
- drug discovery
- distribution function
- markov random field
- prior knowledge
- model selection
- graph cuts
- distance measure
- higher order
- association rules