Mostrando 4 resultados de: 4
Subtipo de publicación
Article(4)
Área temáticas
Química analítica(2)
Química física(2)
Química orgánica(2)
Física(1)
Química y ciencias afines(1)
Área de conocimiento
Ingeniería química(3)
Química teórica(2)
Ciencia de materiales(1)
Química orgánica(1)
Origen
scopus(4)
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