Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting.
Daipayan SarkarHyungro LeeJohn W. VantMatteo TurilliJosh Vincent VermaasShantenu JhaAbhishek SingharoyPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- molecular dynamics
- protein structure
- protein folding
- low energy
- electron microscopy
- high resolution
- secondary structure
- x ray
- protein sequences
- amino acids
- nuclear magnetic resonance
- image stacks
- molecular dynamics simulations
- thin film
- high performance computing
- high quality
- database systems
- amino acid sequences
- building blocks
- protein tertiary structure
- computational methods
- experimentally determined
- database
- fault tolerance
- motion estimation
- training set
- three dimensional
- data mining