DFT calculations for Gibbs free energy of ketone hydration (dG_hydration) model across a series of saxitoxin (STX) derivatives (collaboration with the Looper Lab, University of Utah).
- All energies reported in kcal/mol
- Final models built with dG_hydration for STX set to 0.00 kcal/mol (relative hydration energies with respect to STX).
- Low energy conformers (LECs can be found in the original SI) Please cite the use of these calculations in future work with the following: Wenyuan, Li.; Paladugu, S.; Liles, J. P.; Karthikeyan, M.; Chase, K.; Raghuraman, S.; Sigman, M. S.; Looper, R. E. Macrocyclic Analogs of (+)-Saxitoxin: insights into the structure of Zeteketoxin AB. manuscript in progress.__
Packages & Details: Schrödinger MacroModel (release 2022-1) Number of Steps: 10,000 Energy Window: 5 kcal/mol Force Field: OPLS4 Solvent: Water
- All conformers were taken forward and optimized further at the DFT level of theory. Single point energetic corrections were then applied (vida infra).
Optimization Method: wB97XD Optimization Basis Set: Def2-SVP Optimization Solvation Model: SMD, Solvent=Water
- Verified by frequency computations as minima (no imaginary frequencies)
Single Point Method: Single Point Basis Set: Def2-TZVP Single Point Solvation Model: SMD, Solvent=Water
- NBO (3.1)
- ChelpG, Hirshfeld, and CM5 charges
- NMR shifts (GIAO)