Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419238 | Journal of Molecular Structure: THEOCHEM | 2007 | 6 Pages |
Abstract
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 0.33Â 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.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Veeramol Vailikhit, Witcha Treesuwan, Supa Hannongbua,