Proteins
3. Isoelectric point
1. Discover the structure of proteins
2. Protein synthesis
Mass
Advanced
1. MF from MM (all elements)
2. Advanced MF from monoisotopic mass
5. MFs and monoisotopic mass generator
Exercises
1. Determine charge
2. MF Determination by mass
1. Information from a molecular formula
2. Information from structure
3. MF from monoisotopic mass
4. Peptide fragmentation
6. Find contaminants
Cheminformatics
7. Open source malaria
2. Information about molecule
7. Link from google spreadsheet
4. 3D scatter plot
6. Structure search
3. Parallel coordinates
5. Virtual combinatorial chemistry
8. IC50
0. Solution calculator
1. 2D to Confs
3.1 Quick SDF look
Demo
Hierarchical clustering
Beer similarity
Maps - Pollution in Bogota
Bioreactor
Colonies
XTC clustering
SEM TEM Microscopy
NMR
5. Determine the structure
3. Simulation
4. Resurrection
Diastereotopic IDs
1. 1H prediction
2. HSQC HMBC Prediction
7. Automatic peak picking javascript
8. Ask Ernö
6. Automatic assignment
Basic
1. Simple addition
2. Extended types
3. Extended types - SMILES
5. Parsing file
4. Using external library - ChemCalc
6. Table type
1
H NMR (400 MHz, CDCl
3
) δ 0.95 (t, 9 H,
J
= 7.1 Hz), 2.61 (q, 6 H,
J
= 7.2 Hz).