Timeline

  1. Wei W.; Champion C.; Barigye, S.; Liu, Z.; Labute, P.; Moitessier, N. Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers. Journal of Chemical Information and Modeling 2020, ASAP. link

  2. Champion C., Barigye, S., Wei W., Liu, Z., Labute, P., Moitessier, N. Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and other Bonds Adjacent to Conjugated Systems. Journal of Chemical Information and Modeling 2019, 59, 4750-4763. link

  3. Wei W., Champion C., Liu, Z., Barigye, S., Labute, P., Moitessier, N. Torsional Energy Barriers of Biaryls could be Predicted by Electron-richness/deficiency of Aromatic Rings; Advancement of Molecular Mechanics towards Atom-Type Independence. Journal of Chemical Information and Modeling 2019, 59, 4764-4777. link

  4. Liu Z., Barigye S.J., Shahamat M., Labute P., and Moitessier N. Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules. Journal of Chemical Information And Modeling 2018, 58, 194–205. link

  5. Liu Z., Pottel J., Shahamat M., Tomberg A., Labute P., Moitessier N. Elucidating hyperconjugation from electronegativity to predict drug conformational energy in a high throughput manner. Journal of Chemical Information and Modeling 2016, 56, 788–801. link

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