Structural Pattern Identification and Validation
- Identification of molecular (sub)structures in the entire Protein Data Bank
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- Validation of annotation of ligands and non-standard residues in the protein structures
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- Validation of annotation of ligands and non-standard residues for the entire Protein Data Bank
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EEM Charges Computation
- Calculation of EEM charges for the small molecules as well as entire protein complexes
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- Toolkit for parametrization, calculaton and validation of EEM charges
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Molecular Visualization
- Comprehensive visualization of (extremely large) protein structures
- Optimized parallel implementation of local sequence alignment algorithms
Current version: 1.16.11.04 (see the Release notes)