On the molecular interaction between lactoferrin and the dye Red HE-3B. A novel approach for docking a charged and highly flexible molecule to protein surfaces.
Mariano GrasselliOsvaldo CasconeF. Birger AnspachJosé María DelfinoPublished in: J. Comput. Aided Mol. Des. (2002)
Keyphrases
- highly flexible
- drug discovery
- virtual screening
- molecular structures
- three dimensional
- molecular dynamics
- hiv protease
- protein structure prediction
- drug design
- nonrigid image registration
- protein protein
- sequence analysis
- human computer interaction
- surface reconstruction
- protein sequences
- protein interaction
- free form
- protein protein interactions
- subcellular localization
- user interaction
- molecular dynamics simulations
- chemical reactions
- predicting protein
- interaction networks
- mass spectrometry
- scientific data
- computational methods
- protein structure
- range data
- high throughput
- augmented reality