Computational Chemistry for Structural Biology
Week 9
19. Kinetics
- Chemical rate
- Rate constant
- Arrhenius vs Eyring equations
- Transition State Theory
20. Transition States
- Activation energy and modelling
- Transition state on PES
- Locating transition states using local and pseudo-global methods
- Single Coordinate Driving (SCD) method
- Synchronous Transit (LST, QST) methods
- Nudged Elastic Band (NEB) methods
- Verification of transition structures
21. Kinetic Isotope Effect
- Origin of KIE
- Primary and secondary KIE
- KIE and modelling