A combined MD-ONIOM2 approach for 1H NMR chemical shift calculations including a polar solvent

A combination of molecular dynamics simulations and the ONIOM2 method was used to simulate a nevirapine molecule dissolved in DMSO, and hence to calculate 1H NMR chemical shifts using the GIAO method. This approach was able to accurately predict the chemical shifts, including that of the acidic proton present, which has its de-shielding greatly influenced by hydrogen bonding effects of the polar solvent. There was less than 0.33 ppm difference to experimental data for all shifts. Thus this combined MD-ONIOM2 method can be useful and efficient for systems where solvents significantly influence the electronic environment of a solute.