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Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems
ArticleAbstract: Applications of computational methods to predict binding affinities for protein/drug complexes are rPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopusTorsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence
ArticleAbstract: Biaryl molecules are ubiquitous pharmacophores found in natural products and pharmaceuticals. In spiPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopus