Attempting to use molecular dynamics to form oxaloacetate from pyruvate, or the PEP derivate, as an attempt to expand the rTCA cycle.
Temperatures to consider:
- Temp of deep sea water (276 K)
- Room temp (293K)
- Around hydrothermal temp (353K)
Do all calculations (except Geom opt and MD) in triplicates to add variability measurement.
- Molecular Dynamics
- Pyruvic acid + Base (yet to decide on base)
Calculations with metal center (as an aqua (H2O) complex) and neutral surface. For this one, need to do some research into the coordinate numbers of the metal centers, as well as their most stable oxidation states in water?
Need to do calculations on the various compound combination, metal complexes, either at 0 oxidation or the more stable one as an aqua acid, or on metal surface.