Mostrando 3 resultados de: 3
Subtipo de publicación
Article(3)
Área temáticas
Química física(2)
Química orgánica(2)
Física(1)
Química analítica(1)
Química y ciencias afines(1)
Objetivos de Desarrollo Sostenible
ODS 3: Salud y bienestar(3)
ODS 9: Industria, innovación e infraestructura(3)
ODS 17: Alianzas para lograr los objetivos(2)
ODS 12: Producción y consumo responsables(1)
Origen
scopus(3)
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:scopusUse of Extended-Hückel Descriptors for Rapid and Accurate Predictions 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:scopus