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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 pbkp_redict binding affinities for protein/drug complexes aPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopusAtom Types Independent Molecular Mechanics Method for Pbkp_redicting the Conformational Energy of Small Molecules
ArticleAbstract: We previously implemented a well-known qualitative chemical principle into an accurate quantitativePalabras claves:Autores:Labute P., Liu Z., Moitessier N., Shahamat M., Stephen Jones BarigyeFuentes:scopusUse of Extended-Hückel Descriptors for Rapid and Accurate Pbkp_redictions of Conjugated Torsional Energy Barriers
ArticleAbstract: Over the past few decades, virtual high-throughput screening (vHTS) and molecular dynamics simulatioPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopusTorsional Energy Barriers of Biaryls Could Be Pbkp_redicted 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